Target Poor or Non Binder(s) Information

Target General Information

Target ID

T51282

Target Info

Target Name

Rho-associated protein kinase 1 (ROCK1)

Synonyms

Rok; Rho-associated, coiled-coil containing protein kinase 1; Rho-associated kinase 1; Rho kinase; ROCK1; ROCK; P160ROCK; P160(rock); P160 ROCK-1; Let-502 kinase

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Target Type

Successful Target

Gene Name

ROCK1

Biochemical Class

Kinase

UniProt ID

Q13464

Poor Binders of This Target (in total, 28 binders)

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Compound Name

NSC-73306

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Investigative

Compound Info

Activity

IC50 ~ 50000 nM

[1]

Compound Name

N-(1H-indazol-5-yl)acetamide

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Investigative

Compound Info

Synonyms

N-(1H-indazol-5-yl)acetamide; 95574-27-9; CHEMBL503641; Acetamide, N-1H-indazol-5-yl-; 5-acetylaminoindazole; SCHEMBL2565558; XGVHKKOLBJMLLQ-UHFFFAOYSA-N; MolPort-020-329-884; ZINC20495645; BDBM50246684; AKOS008998989

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Activity

IC50 = 65000 nM

[2]

Compound Name

3-{[2-(3-Thienyl)pyridin-4-yl]amino}-4-{[(1R)-1-phenylethyl]amino}cyclobut-3-ene-1,2-dione

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Investigative

Compound Info

Synonyms

CHEMBL481248; BDBM50259638

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Activity

IC50 ~ 50000 nM

[3]

Compound Name

Methyl 4-(6-(4-(methoxycarbonylamino)phenyl)-4-morpholino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate

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Investigative

Compound Info

Synonyms

WYE-354; WYE 354; pyrazolo pyrimidine, 19; cc-506; MLS006011008; SCHEMBL300431; CHEMBL561708; GTPL9361; WYE354; BDBM35587; DTXSID00657912; C24H29N7O5; HMS3654N09; BCP02898; ZINC43013490; CCG-264882; CS-0183; SB19260; NCGC00242484-01; NCGC00242484-02; NCGC00242484-09; AC-28454; AS-55957; HY-12034; SMR004702806; BCP0726000260; DB-059456; FT-0675866; S1266; SW219671-1; X7422; W-5702; J-001552; J-514253; BRD-K77008974-001-01-6; Q27166532; mTOR Kinase Inhibitor II, WYE-354 - CAS 1062169-56-5

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Activity

IC50 ~ 50000 nM

[4]

Compound Name

Methyl 4-(6-(4-aminophenyl)-4-morpholino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate

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Investigative

Compound Info

Synonyms

CHEMBL1095626; SCHEMBL3984085; BDBM50316252; methyl 4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

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Activity

IC50 ~ 50000 nM

[5]

Compound Name

4-(3-((4-Hydroxy-3-oxobenzofuran-2(3H)-ylidene)methyl)-1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(2-hydroxyethyl)benzamide

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Investigative

Compound Info

Synonyms

CHEMBL1092754; SCHEMBL4385411; BDBM50314344

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Activity

IC50 = 50000 nM

[6]

Compound Name

5-Vinyl-3-pyridinecarbonitrile, 19

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Investigative

Compound Info

Synonyms

CHEMBL606245; BDBM35137

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Activity

IC50 ~ 50000 nM

[7]

Compound Name

4-(4-Methyl-1H-indol-5-ylamino)-5-(3-(4-methylpiperazin-1-ylsulfonyl)styryl)nicotinonitrile

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Investigative

Compound Info

Synonyms

CHEMBL1080994; SCHEMBL2934634; BDBM50311953

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Activity

IC50 ~ 50000 nM

[8]

Compound Name

4-(4-Methyl-1H-indol-5-ylamino)-2-(3-oxo-3-(pyrrolidin-1-yl)prop-1-enyl)thieno[2,3-b]pyridine-5-carbonitrile

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Investigative

Compound Info

Synonyms

CHEMBL477817; SCHEMBL5520662; SCHEMBL5520668; BDBM50263132

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Activity

IC50 ~ 50000 nM

[9]

Compound Name

1-[(1R)-1-(4-Methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea

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Investigative

Compound Info

Synonyms

CHEMBL4107622; SCHEMBL14739454; BDBM199306; US9221808, 1bz

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Activity

IC50 ~ 50000 nM

[10]

Compound Name

[4-(4-Oxo-3H-phthalazin-1-yl)phenyl] 3-phenylpyrrolidine-1-carboxylate

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Investigative

Compound Info

Synonyms

CHEMBL3952135; SCHEMBL15878702

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Activity

IC50 = 50000 nM

[11]

Compound Name

3-[[2-(2-Fluorophenyl)pyridin-4-yl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione

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Investigative

Compound Info

Synonyms

CHEMBL468125; 3-{[2-(2-Fluorophenyl)pyridin-4-yl]amino}-4-{[(1R)-1-phenylethyl]amino}cyclobut-3-ene-1,2-dione; SCHEMBL4371574; BDBM50259601

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Activity

IC50 ~ 50000 nM

[3]

Compound Name

3-{[2-(2-Furyl)pyridin-4-yl]amino}-4-{[(1R)-1-phenylethyl]amino}cyclobut-3-ene-1,2-dione

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Investigative

Compound Info

Synonyms

CHEMBL519113; SCHEMBL4366875; BDBM50259637; 3-[[2-(furan-2-yl)pyridin-4-yl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione

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Activity

IC50 ~ 50000 nM

[3]

Compound Name

Tert-Butyl 4-(6-(4-aminophenyl)-4-morpholino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate

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Investigative

Compound Info

Synonyms

CHEMBL1095627; SCHEMBL3991434; BDBM50316253

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Activity

IC50 ~ 50000 nM

[5]

Compound Name

6-Methyl-4-(4-methyl-1H-indol-5-ylamino)-5-(3-(4-methylpiperazin-1-ylsulfonyl)styryl)nicotinonitrile

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Investigative

Compound Info

Synonyms

CHEMBL1080995; SCHEMBL2934911; BDBM50311954

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Activity

IC50 ~ 50000 nM

[8]

Compound Name

1-[(1S)-1-(3-Chlorophenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea

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Investigative

Compound Info

Synonyms

CHEMBL3218292; SCHEMBL14738942; BDBM199311; US9221808, 1ce

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Activity

IC50 ~ 50000 nM

[10]

Compound Name

N-[3-(2-Pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide

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Investigative

Compound Info

Synonyms

CHEMBL1089082; SCHEMBL4656083; BDBM50314051; N-(3-(2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide

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Activity

IC50 ~ 50000 nM

[12]

Compound Name

1-[(1S)-1-Phenylpropyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea

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Investigative

Compound Info

Synonyms

SCHEMBL2557811; CHEMBL3218287; BDBM199296; US9221808, 1bf

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Activity

IC50 = 52170 nM

[10]

Compound Name

3-(1H-Indazol-5-yl)-1,1-dimethylurea

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Investigative

Compound Info

Synonyms

CHEMBL2023147; SCHEMBL15146123; BDBM50382697; ZINC82255595

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Activity

IC50 = 59100 nM

[13]

Compound Name

4-(3-(4-Methyl-1,4-diazepan-1-yl)-5-(pyridin-4-yl)pyrazin-2-yl)morpholine

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Investigative

Compound Info

Synonyms

CHEMBL591754; SCHEMBL12439347; BDBM50309115

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Activity

IC50 = 68000 nM

[14]

Compound Name

4-Chloro-N-pyridin-4-ylpyridine-3-carboxamide

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Investigative

Compound Info

Synonyms

CHEMBL2022282; SCHEMBL15140751; BDBM50382699; AKOS019797121

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Activity

IC50 = 72500 nM

[13]

Compound Name

Nicotinamide, N-(4-pyridyl)-

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Investigative

Compound Info

Synonyms

4-Pyridylnicotinamide; N-(4-Pyridyl)nicotinamide; CHEMBL67352; N-(pyridin-4-yl)pyridine-3-carboxamide; BRN 0151186; 3-pyridinecarboxamide, N-4-pyridinyl-; N-Pyridin-4-yl-nicotinamide; Oprea1_539866; 5-22-09-00163 (Beilstein Handbook Reference); SCHEMBL14880208; CTK5C1284; DTXSID30214739; ZINC1513093; 3-pyridyl-N-(4-pyridyl)carboxamide; BDBM50279877; STK395634; 3-Pyridinecarboxamide,N-4-pyridinyl-; AKOS003277605; MCULE-5492045990; ST45023569; Q4637196

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Activity

IC50 = 75500 nM

[13]

Compound Name

6-[(3S)-1-Methylsulfonylpiperidin-3-yl]oxyisoquinolin-1-amine

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Investigative

Compound Info

Synonyms

CHEMBL1643576; BDBM50417685

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Activity

IC50 ~ 100000 nM

[15]

Compound Name

3-(4-Methyl-1,4-diazepan-1-yl)-5-(2-methylpyridin-4-yl)pyrazin-2-amine

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Investigative

Compound Info

Synonyms

CHEMBL589656; BDBM50309099

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Activity

IC50 ~ 100000 nM

[14]

Compound Name

4-(5-Chloro-3-methylbenzo[b]thiophen-2-yl)-N,N-dimethylpyrimidin-2-amine

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Investigative

Compound Info

Synonyms

CHEMBL1083140; BDBM50319008

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Activity

IC50 ~ 100000 nM

[16]

Compound Name

3-(4-Methyl-1,4-diazepan-1-yl)-5-(3-methylpyridin-4-yl)pyrazin-2-amine

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Investigative

Compound Info

Synonyms

CHEMBL601935; SCHEMBL12439966; BDBM50309100

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Activity

IC50 = 120000 nM

[14]

Compound Name

1-(1H-Indazol-5-yl)-3-phenylurea

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Investigative

Compound Info

Synonyms

CHEMBL2023148; SCHEMBL15147870; ZINC5642583; BDBM50382698; AKOS024378986; MCULE-9325869187; N-(1H-indazol-5-yl)(phenylamino)carboxamide; ST51023794

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Activity

IC50 = 157100 nM

[13]

Compound Name

5-Aminoindazole

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Investigative

Compound Info

Synonyms

1H-Indazol-5-amine; 5-Amino-1H-indazole; 2H-Indazol-5-amine; 1H-Indazole-5-amine; 5-Indazolamine; 1H-Indazole, 5-amino-; 5-AMINOBENZOPYRAZOLE; 1H-Indazol-5-ylamine; 5-Amino-indazole; MFCD00037975; 1~{h}-Indazol-5-Amine; UNII-A5B06TDT72; CHEMBL17551; MLS000069421; A5B06TDT72; Indazol-5-ylamine; 1H-indazole-5-ylamine; SMR000059094; EINECS 242-971-5; NSC 44676; 5aminoindazole; 5-aminoindazol; AI3-52443; 5-aminoazaindole; 5-Aminoisoindazole; PubChem8628; 1-H-indazol-5-amine; 5-Aminoindazole, 97%; Opera_ID_1647; ACMC-1C7ZX; cid_88012; KSC179Q3T; MLS001076528; SCHEMBL117208; DTXSID2066480; CTK0H9839; CTK3H5141; HMS2232B16; HMS3371D15; ZINC152290; ACN-S003653; ALBB-021330; BCP00021; NSC44676; ANW-23596; BBL104266; BDBM50304148; NSC-44676; SBB006576; STL558474; AKOS005203106; AB01685; AC-1055; BCP9000065; CS-W008621; MCULE-2886869012; SB11754; SDCCGMLS-0003169.P003; VP20129; NCGC00018111-01; NCGC00018111-02; NCGC00018111-03; NCGC00018111-04; AK-23803; BR-23803; DA-00909; SC-02100; SY002725; TS-01719; DB-013846; A0797; AM20030258; FT-0620016; FT-0762293; ST50984730; X4400; L-1479; 12836-EP2281563A1; 12836-EP2295412A1; 12836-EP2295413A1; 12836-EP2295432A1; 12836-EP2316831A1; AB00384262-15; AE-562/40222977; W-206426; F2108-0020

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Activity

IC50 = 181300 nM

[13]

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Non Binders of This Target (in total, 3 non binders)

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Compound Name

5-Bromo-N-(pyridin-4-yl)pyridine-3-carboxamide

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Investigative

Compound Info

Synonyms

CHEMBL1566648; 5-bromo-N-(pyridin-4-yl)nicotinamide; 5-bromo-N-pyridin-4-ylpyridine-3-carboxamide; MLS000099903; SCHEMBL15140299; 5-bromo-N-4-pyridinylnicotinamide; HMS2481J17; BDBM50382700; STK865618; ZINC38140742; AKOS003597332; MCULE-8348193797; SDCCGMLS-0010285.P002; SMR000081042; ST45023554; (5-bromo(3-pyridyl))-N-(4-pyridyl)carboxamide; Z57474837

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Activity

IC50 = 270000 nM

[13]

Compound Name

5-(4-Fluorophenyl)-N-pyridin-4-ylpyridine-3-carboxamide

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Investigative

Compound Info

Synonyms

CHEMBL2023145; SCHEMBL15140558; BDBM50382702

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Activity

IC50 > 400000 nM

[2]

Compound Name

4-(4-Fluorophenyl)-N-pyridin-4-ylpyridine-3-carboxamide

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Investigative

Compound Info

Synonyms

CHEMBL2023144; SCHEMBL15140686; BDBM50382701

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Activity

IC50 > 400000 nM

[2]

References

Top

REF 1

Synthesis, activity, and pharmacophore development for isatin-beta-thiosemicarbazones with selective activity toward multidrug-resistant cells. J Med Chem. 2009 May 28;52(10):3191-204.

REF 2

Fragment-based and structure-guided discovery and optimization of Rho kinase inhibitors. J Med Chem. 2012 Mar 8;55(5):2474-8.

REF 3

Identification and SAR of squarate inhibitors of mitogen activated protein kinase-activated protein kinase 2 (MK-2). Bioorg Med Chem. 2009 May 1;17(9):3342-51.

REF 4

ATP-competitive inhibitors of the mammalian target of rapamycin: design and synthesis of highly potent and selective pyrazolopyrimidines. J Med Chem. 2009 Aug 27;52(16):5013-6.

REF 5

Discovery of 4-morpholino-6-aryl-1H-pyrazolo[3,4-d]pyrimidines as highly potent and selective ATP-competitive inhibitors of the mammalian target of rapamycin (mTOR): optimization of the 6-aryl substituent. J Med Chem. 2009 Dec 24;52(24):8010-24.

REF 6

Discovery and optimization of 2-(4-substituted-pyrrolo[2,3-b]pyridin-3-yl)methylene-4-hydroxybenzofuran-3(2H)-ones as potent and selective ATP-competitive inhibitors of the mammalian target of rapamycin (mTOR). Bioorg Med Chem Lett. 2010 Apr 1;20(7):2321-5.

REF 7

5-Vinyl-3-pyridinecarbonitrile inhibitors of PKCtheta: optimization of enzymatic and functional activity. Bioorg Med Chem. 2009 Dec 1;17(23):7933-48.

REF 8

Synthesis and PKCtheta inhibitory activity of a series of 5-vinyl phenyl sulfonamide-3-pyridinecarbonitriles. Bioorg Med Chem Lett. 2009 Dec 1;19(23):6575-7.

REF 9

2-Alkenylthieno[2,3-b]pyridine-5-carbonitriles: Potent and selective inhibitors of PKCtheta. Bioorg Med Chem Lett. 2008 Aug 1;18(15):4420-3.

REF 10

US patent application no. 9221808B2, Pyridylthiazole-based ureas as inhibitors of Rho associated protein kinase (ROCK) and methods of use

REF 11

US patent application no. 9221767B2, Substituted phthalazinones as rock inhibitors

REF 12

Hit to lead optimization of pyrazolo[1,5-a]pyrimidines as B-Raf kinase inhibitors. Bioorg Med Chem Lett. 2009 Dec 15;19(24):6890-2.

REF 13

US patent application no. 9409868B2, Inhibitors of rho associated protein kinases (ROCK) and methods of use

REF 14

2,3-Diaminopyrazines as Rho kinase inhibitors. Bioorg Med Chem Lett. 2010 Feb 1;20(3):1137-40.

REF 15

Fragment-based discovery of 6-substituted isoquinolin-1-amine based ROCK-I inhibitors. Bioorg Med Chem Lett. 2011 Jan 1;21(1):97-101.

REF 16

Benzothiophene containing Rho kinase inhibitors: Efficacy in an animal model of glaucoma. Bioorg Med Chem Lett. 2010 Jun 1;20(11):3361-6.

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