Target Poor or Non Binder(s) Information

Target General Information

Target ID

T15776

Target Info

Target Name

Pyruvate dehydrogenase kinase 1 (PDHK1)

Synonyms

Pyruvate dehydrogenase kinase isoform 1; Pyruvate dehydrogenase (acetyl-transferring) kinase isozyme 1, mitochondrial; PDHK1; PDH kinase 1

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Target Type

Clinical trial Target

Gene Name

PDK1

Biochemical Class

Kinase

UniProt ID

Q15118

Poor Binders of This Target (in total, 17 binders)

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Compound Name

3-(Phenylethynyl)-1H-indazole

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Investigative

Compound Info

Synonyms

CHEMBL1631889; SCHEMBL7982776; 3-(2-phenylethynyl)-2H-indazole; BDBM50333030

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Activity

IC50 ~ 50000 nM

[1]

Compound Name

3-(Pyridin-4-ylethynyl)-1H-pyrazolo[3,4-b]pyridine

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Investigative

Compound Info

Synonyms

CHEMBL1631902; SCHEMBL12269780; BDBM50333017; ZINC66251574

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Activity

IC50 ~ 50000 nM

[1]

Compound Name

3-(Pyridin-2-ylethynyl)-1H-pyrazolo[3,4-b]pyridine

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Investigative

Compound Info

Synonyms

CHEMBL1631903; BDBM50333016

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Activity

IC50 ~ 50000 nM

[1]

Compound Name

4-{5-[(Z)-(2-Imino-4-Oxo-1,3-Thiazolidin-5-Ylidene)methyl]furan-2-Yl}benzenesulfonamide

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Investigative

Compound Info

Synonyms

CHEMBL233149; AKOS000648122; DB07534; Q27096755; 4-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzenesulfonamide

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Activity

IC50 = 67000 nM

[2]

Compound Name

3-((3,5-Bis(trifluoromethyl)phenyl)ethynyl)-1Hindazole

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Investigative

Compound Info

Synonyms

CHEMBL1631899; SCHEMBL12269739; BDBM50333020

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Activity

IC50 ~ 100000 nM

[1]

Compound Name

3-((3,5-Difluorophenyl)ethynyl)-1H-indazole

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Investigative

Compound Info

Synonyms

CHEMBL1631890; SCHEMBL12269817; BDBM50333029

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Activity

IC50 ~ 100000 nM

[1]

Compound Name

4-((1H-Indazol-3-yl)ethynyl)benzonitrile

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Investigative

Compound Info

Synonyms

CHEMBL1631901; SCHEMBL12269664; BDBM50333018; ZINC66251573

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Activity

IC50 ~ 100000 nM

[1]

Compound Name

4-[6-(Cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[2-(dimethylamino)ethyl]benzamide

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Investigative

Compound Info

Synonyms

CHEMBL1223203; BDBM50325369; 4-(6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl)-N-(2-(dimethylamino)ethyl)benzamide

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Activity

IC50 ~ 100000 nM

[3]

Compound Name

3-(Thiophen-3-ylethynyl)-1H-indazole

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Investigative

Compound Info

Synonyms

CHEMBL1631900; SCHEMBL12269771; BDBM50333019; ZINC66252788

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Activity

IC50 ~ 100000 nM

[1]

Compound Name

3-[3-(Dimethylamino)-1-propynyl]-1H-indazole

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Investigative

Compound Info

Synonyms

CHEMBL1631893; BDBM50333026; 3-(1H-Indazol-3-yl)-N,N-dimethylprop-2-yn-1-amine

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Activity

IC50 ~ 100000 nM

[1]

Compound Name

2-((1H-Indazol-3-yl)ethynyl)aniline

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Investigative

Compound Info

Synonyms

CHEMBL1631898; BDBM50333021

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Activity

IC50 ~ 100000 nM

[1]

Compound Name

4-[6-[(3,4-Dichlorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide

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Investigative

Compound Info

Synonyms

CHEMBL1222474; BDBM50325373; 4-(6-(3,4-dichlorobenzylamino)imidazo[1,2-b]pyridazin-3-yl)-N-(2-(pyrrolidin-1-yl)ethyl)benzamide

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Activity

IC50 ~ 100000 nM

[3]

Compound Name

3-(Cyclopropylethynyl)-1H-indazole

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Investigative

Compound Info

Synonyms

CHEMBL1631897; SCHEMBL12269671; BDBM50333022

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Activity

IC50 ~ 100000 nM

[1]

Compound Name

4-[6-[(3-Chlorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide

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Investigative

Compound Info

Synonyms

CHEMBL1222992; BDBM50325368; (S)-4-(6-(3-chlorobenzylamino)imidazo[1,2-b]pyridazin-3-yl)-N-(pyrrolidin-2-ylmethyl)benzamide

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Activity

IC50 ~ 100000 nM

[3]

Compound Name

3-(Cyclopentylethynyl)-1H-indazole

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Investigative

Compound Info

Synonyms

CHEMBL1631896; SCHEMBL12269835; BDBM50333023

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Activity

IC50 ~ 100000 nM

[1]

Compound Name

(S)-4-(6-(Cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl)-N-(pyrrolidin-2-ylmethyl)benzamide

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Investigative

Compound Info

Synonyms

CHEMBL1222990; BDBM50325375

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Activity

IC50 ~ 100000 nM

[3]

Compound Name

4-[6-[(3,4-Dichlorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide

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Investigative

Compound Info

Synonyms

CHEMBL1222565; BDBM50325374; (S)-4-(6-(3,4-dichlorobenzylamino)imidazo[1,2-b]pyridazin-3-yl)-N-(pyrrolidin-2-ylmethyl)benzamide

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Activity

IC50 ~ 100000 nM

[3]

Click to Show/Hide the Information of All Poor Binders

Non Binders of This Target (in total, 5 non binders)

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Compound Name

Melanotetan II

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Preclinical

Compound Info

Synonyms

Monorden; UNII-I60EH8GECX; I60EH8GECX; CHEMBL414883; CHEBI:556075; (1aR,2Z,4E,14R,15aR)-8-chloro-9,11-dihydroxy-14-methyl-1a,14,15,15a-tetrahydro-6H-oxireno[e][2]benzoxacyclotetradecine-6,12(7H)-dione; Monorderne; RDC; C18H17ClO6; Radisicol; Radicolol; Monorden A; RHI-12648; Microlactone, 1; 3cgy; NSC-294404; 4egk; 2wer; NSC 294404; 2zbk; 1bgq; (+)-Monorden A; Radicicol R 2146; 2q8i; SCHEMBL868832; BDBM15361; MolPort-003-959-447; HMS3648C16; BDBM227589; 6H-Oxireno(e)(2)benzoxacyclotetradecin-6,12(7H)-dione, 8-chlor

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Activity

IC50 = 230000 nM

[4]

Compound Name

[(1S,3Ar,6E,9S,9aR,10R,11aS)-6-[[tert-butyl(2-hydroxyethyl)amino]methylidene]-1,5-dihydroxy-9-(methoxymethyl)-9a,11a-dimethyl-4,7-dioxo-2,3,3a,9,10,11-hexahydro-1H-indeno[4,5-h]isochromen-10-yl] acetate

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Investigative

Compound Info

Synonyms

CHEMBL271190

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Activity

IC50 > 200000 nM

[5]

Compound Name

(1E,4S,4Ar,5R,6aS,7S,9aR)-5-(acetyloxy)-1-[[[3-(dimethylamino)propyl]methylamino]methylene]-4a,5,6,6a,7,8,9,9a-octahydro-cyclopenta[5,6]naphtho[1,2-c]pyran-2,10(1H,4H)-dione

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Investigative

Compound Info

Synonyms

CHEMBL410643; ZINC29134475; WAY-266176

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Activity

IC50 > 200000 nM

[5]

Compound Name

4-[4-(4-Methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol

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Investigative

Compound Info

Synonyms

M77976; 4-(4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl)benzene-1,3-diol; 3-(2,4-Dihydroxyphenyl)-4-(4-methoxyphenyl)-5-methyl-1H-pyrazole; PDHK RIKEN; Cambridge id 6644998; CCT018159 analog 4; Oprea1_401679; Oprea1_567757; MLS006011833; CHEMBL192894; SCHEMBL1528328; BDBM15365; HMS3604K22; ZINC4641406; STK888392; AKOS002164191; DB08356; MCULE-4310723477; NCGC00263231-01; SMR003240242; HY-114702; CS-0064130; ST50039439; AB00113935-01; SR-01000443979; SR-01000443979-1; Q27097572; F0758-0048; 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]-1,3-benzenediol; 4-[4-(4-methoxyphenyl)-5-methylpyrazol-3-yl]benzene-1,3-diol; 4-[4-(4-Methoxy-phenyl)-5-methyl-1H-pyrazol-3-yl]-benzene-1,3-diol

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Activity

IC50 = 648000 nM

[6]

Compound Name

Dichloroacetic acid

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Investigative

Compound Info

Synonyms

2,2-Dichloroacetic acid; Dichloracetic acid; Acetic acid, dichloro-; Dichloroethanoic acid; Urner's liquid; Dichlorethanoic acid; Bichloracetic acid; Acetic acid, 2,2-dichloro-; DCA (acid); DICHLORO-ACETIC ACID; Kyselina dichloroctova; UNII-9LSH52S3LQ; NSC 2654; MFCD00004223; 9LSH52S3LQ; NSC-2654; NCGC00091444-02; DSSTox_CID_428; Dichloroacetic acid, 99+%; DSSTox_RID_75580; DSSTox_GSID_20428; C2H2Cl2O2; Dichloroacetic acid (IUPAC); SMR000059158; Kyselina dichloroctova [Czech]; CCRIS 4016; HSDB 6894; EINECS 201-207-0; UN1764; BRN 1098596; AI3-18370; Dichloressigsaeure; DKhUK; dichloro acetic acid; WLN: QVYGG; ACMC-1BLM2; 2,2-dichloro-acetic acid; SCHEMBL7777; 4-02-00-00498 (Beilstein Handbook Reference); KSC377O2D; MLS000028893; MLS001074861; MLS001424165; CHEMBL13960; DTXSID2020428; CTK2H7721; KS-00000VOI; NSC2654; BDBM227588; HMS2051P22; HMS2232H11; HMS3370D12; HMS3393P22; ZINC3830689; Dichloroacetic acid, puriss., 99%; Tox21_111133; Tox21_202363; Tox21_300419; Acetic acid, dichloro- (8CI,9CI); ANW-37297; BBL011449; LMFA01090070; STL146561; AKOS005720869; Tox21_111133_1; CCG-101070; DB08809; MCULE-1246638159; NC00320; NE10301; UN 1764; Dichloroacetic acid, analytical standard; NCGC00091444-01; NCGC00091444-03; NCGC00091444-04; NCGC00167845-02; NCGC00254261-01; NCGC00259912-01; AS-14228; SC-18205; DB-056364; D0308; Dichloroacetic acid [UN1764] [Corrosive]; Dichloroacetic acid, biotech. grade, >=98%; FT-0624700; Dichloroacetic acid, ReagentPlus(R), >=99%; EN300-20014; C11149; 11029-EP2269610A2; 11029-EP2289510A1; 11029-EP2316457A1; 11029-EP2316458A1; 11029-EP2316825A1; 11029-EP2316826A1; 11029-EP2316827A1; 11029-EP2316828A1; 12408-EP2277848A1; 12408-EP2277878A1; 12408-EP2295503A1; 12408-EP2298772A1; 12408-EP2301918A1; 12408-EP2305649A1; 12408-EP2316974A1; Q412845; F2191-0226

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Activity

IC50 = 1025000 nM

[7]

References

Top

REF 1

Design, synthesis, and structure-activity relationships of 3-ethynyl-1H-indazoles as inhibitors of the phosphatidylinositol 3-kinase signaling pathway. J Med Chem. 2010 Dec 9;53(23):8368-75.

REF 2

Discovery of a potent CDK2 inhibitor with a novel binding mode, using virtual screening and initial, structure-guided lead scoping. Bioorg Med Chem Lett. 2007 Jul 15;17(14):3880-5.

REF 3

Discovery of imidazo[1,2-b]pyridazine derivatives as IKKbeta inhibitors. Part 1: Hit-to-lead study and structure-activity relationship. Bioorg Med Chem Lett. 2010 Sep 1;20(17):5113-8

REF 4

Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase. J Med Chem. 2017 Mar 23;60(6):2271-2286.

REF 5

Synthesis and structure-activity relationships of ring-opened 17-hydroxywortmannins: potent phosphoinositide 3-kinase inhibitors with improved properties and anticancer efficacy. J Med Chem. 2008 Mar 13;51(5):1319-23.

REF 6

Discovery and optimization of 4,5-diarylisoxazoles as potent dual inhibitors of pyruvate dehydrogenase kinase and heat shock protein 90. J Med Chem. 2014 Dec 11;57(23):9832-43.

REF 7

Development of the First Generation of Disulfide-Based Subtype-Selective and Potent Covalent Pyruvate Dehydrogenase Kinase 1 (PDK1) Inhibitors. J Med Chem. 2017 Mar 23;60(6):2227-2244.

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