Detailed information for compound 451596

Basic information

Technical information
  • TDR Targets ID: 451596
  • Name: 2-(8-hydroxyquinolin-2-yl)disulfanylquinolin- 8-ol
  • MW: 352.43 | Formula: C18H12N2O2S2
  • H donors: 2 H acceptors: 4 LogP: 4.52 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1cccc2c1nc(SSc1ccc3c(n1)c(O)ccc3)cc2
  • InChi: 1S/C18H12N2O2S2/c21-13-5-1-3-11-7-9-15(19-17(11)13)23-24-16-10-8-12-4-2-6-14(22)18(12)20-16/h1-10,21-22H
  • InChiKey: XHJJWLOYIZUQTP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(8-hydroxy-2-quinolyl)disulfanyl]quinolin-8-ol
  • 2-[(8-hydroxy-2-quinolyl)disulfanyl]-8-quinolinol
  • NCIStruc1_001467
  • NCI125034
  • NCIStruc2_001671
  • NCI60_000583
  • NCGC00014270
  • NSC-125034
  • 8-Quinolinol, 2,2'-dithiobis-
  • AIDS-126745
  • AIDS126745
  • NSC125034

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hypoxia inducible factor 1, alpha subunit (basic helix-loop-helix transcription factor) Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens hydroxysteroid (17-beta) dehydrogenase 10 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens arachidonate 12-lipoxygenase Starlite/ChEMBL No references
Homo sapiens arachidonate 15-lipoxygenase, type B Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131074 All targets in OG5_131074
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Leishmania mexicana 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Cryptosporidium hominis scully CG7113-PA Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania donovani 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi hypoxia-induced factor 1 Get druggable targets OG5_131074 All targets in OG5_131074
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Cryptosporidium parvum scully CG7113-PA, putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypoxia-induced factor 1 Get druggable targets OG5_131074 All targets in OG5_131074
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi hypothetical protein Get druggable targets OG5_131074 All targets in OG5_131074
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma japonicum ko:K00022 3-hydroxyacyl-CoA dehydrogenase [EC1.1.1.35], putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma japonicum ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative Get druggable targets OG5_127482 All targets in OG5_127482
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus arachidonate 5 lipoxygenase arachidonate 12-lipoxygenase 663 aa 662 aa 22.8 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase hydroxysteroid (17-beta) dehydrogenase 10 252 aa 251 aa 24.7 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis RUN 0.0048 0.0386 0.0614
Echinococcus granulosus tyrosine protein kinase Src42A 0.0039 0.0287 0.0455
Leishmania major cytochrome p450-like protein 0.0017 0.0022 0.0035
Mycobacterium ulcerans putative regulatory protein 0.0043 0.0337 0.0324
Echinococcus granulosus cytochrome P450 2K1 0.0017 0.0022 0.0035
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0021 0.0069 0.011
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0017 0.0022 0.0009
Echinococcus multilocularis Polycystic kidney disease protein 0.0048 0.0386 0.0614
Brugia malayi hypothetical protein 0.0197 0.217 0.3425
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0074 0.07 0.1113
Brugia malayi Doublecortin family protein 0.0048 0.0386 0.0581
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0693 0.107
Loa Loa (eye worm) hypothetical protein 0.0048 0.0386 0.0614
Plasmodium falciparum protein kinase 5 0.0543 0.6295 1
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0017 0.0022 0.0009
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0039 0.0287 0.0455
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0021 0.0069 0.011
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0017 0.0022 0.0009
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0017 0.0022 0.0009
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0693 0.107
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0039 0.0287 0.0455
Echinococcus granulosus cyclin dependent kinase 1 0.0543 0.6295 1
Trichomonas vaginalis CMGC family protein kinase 0.0543 0.6295 1
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0039 0.0287 0.0455
Schistosoma mansoni tyrosine kinase 0.0039 0.0287 0.0422
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0017 0.0022 0.0009
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0017 0.0022 0.0009
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0543 0.6295 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.0148 0.0235
Schistosoma mansoni serine/threonine protein kinase 0.0543 0.6295 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0074 0.07 0.0688
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0039 0.0287 0.0455
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0017 0.0022 0.0009
Loa Loa (eye worm) doublecortin family protein 0.0048 0.0386 0.0614
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0693 0.107
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0017 0.0022 0.0009
Echinococcus granulosus tyrosine protein kinase Fyn 0.0039 0.0287 0.0455
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0017 0.0022 0.0009
Leishmania major protein kinase, putative 0.0021 0.0069 0.011
Echinococcus multilocularis lipoxygenase domain containing protein 0.0048 0.0386 0.0614
Echinococcus granulosus RUN 0.0048 0.0386 0.0614
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0028 0.0148 0.0135
Brugia malayi Cytochrome P450 family protein 0.0028 0.0148 0.0201
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0017 0.0022 0.0009
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0017 0.0022 0.0009
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0209 0.2314 0.3676
Echinococcus multilocularis transfer RNA-Lys 0.0043 0.0337 0.0535
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0017 0.0022 0.0035
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0017 0.0022 0.0035
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0017 0.0022 0.0009
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0693 0.0681
Onchocerca volvulus 0.0048 0.0386 1
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0017 0.0022 0.0009
Loa Loa (eye worm) cytochrome P450 0.0017 0.0022 0.0035
Brugia malayi SRC-1 0.0039 0.0287 0.0422
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0017 0.0022 0.0009
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0693 0.0681
Mycobacterium leprae Possible short-chain dehydrogenase EphD 0.0016 0.0013 0.5925
Loa Loa (eye worm) hypothetical protein 0.0048 0.0386 0.0614
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0017 0.0022 0.0009
Brugia malayi bHLH-PAS transcription factor 0.0043 0.0337 0.0502
Entamoeba histolytica cell division protein kinase 2, putative 0.0543 0.6295 1
Onchocerca volvulus 0.0048 0.0386 1
Echinococcus multilocularis cyclin dependent kinase 5 0.0543 0.6295 1
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0039 0.0287 0.0455
Schistosoma mansoni serine/threonine protein kinase 0.0543 0.6295 1
Echinococcus granulosus tyrosine protein kinase HCK 0.0032 0.0194 0.0308
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0039 0.0287 0.0455
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0543 0.6295 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0039 0.0287 0.0455
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0017 0.0022 0.0009
Loa Loa (eye worm) SRC-1 0.0039 0.0287 0.0455
Brugia malayi hypoxia-induced factor 1 0.0182 0.1988 0.3135
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0017 0.0022 0.0009
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0017 0.0022 0.0009
Entamoeba histolytica cell division protein kinase 2, putative 0.0543 0.6295 1
Trypanosoma brucei cytochrome P450, putative 0.0028 0.0148 0.0201
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0039 0.0287 0.0455
Brugia malayi hypothetical protein 0.0048 0.0386 0.0581
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0693 0.1101
Schistosoma mansoni loxhd1 0.0048 0.0386 0.0581
Trypanosoma brucei cdc2-related kinase 3 0.0543 0.6295 1
Echinococcus granulosus Polycystic kidney disease protein 0.0048 0.0386 0.0614
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0017 0.0022 0.0035
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0017 0.0022 0.0009
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0017 0.0022 0.0009
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0021 0.0069 0.011
Schistosoma mansoni lipoxygenase 0.0209 0.2314 0.3654
Echinococcus granulosus tyrosine protein kinase Src64B 0.0039 0.0287 0.0455
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0034 0.0228 0.0362
Schistosoma mansoni tyrosine kinase 0.0039 0.0287 0.0422
Giardia lamblia Kinase, CMGC CDK 0.0543 0.6295 0.5
Brugia malayi Cytochrome P450 family protein 0.0028 0.0148 0.0201
Echinococcus granulosus tyrosine protein kinase Blk 0.0035 0.0241 0.0383
Mycobacterium leprae putative cytochrome p450 0.0017 0.0022 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0039 0.0287 0.0455
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0015 0 0.5
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0017 0.0022 0.0009
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0017 0.0022 0.0009
Echinococcus granulosus cyclin dependent kinase 0.0543 0.6295 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.0148 0.0235
Trypanosoma brucei cdc2-related kinase 1 0.0543 0.6295 1
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0543 0.6295 1
Leishmania major cytochrome p450-like protein 0.0028 0.0148 0.0235
Brugia malayi hypothetical protein 0.0048 0.0386 0.0581
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0074 0.07 0.0688
Brugia malayi cell division control protein 2 homolog 0.0543 0.6295 1
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0017 0.0022 0.0009
Onchocerca volvulus 0.0043 0.0337 0.872
Loa Loa (eye worm) TK protein kinase 0.0032 0.0194 0.0308
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0017 0.0022 0.0009
Loa Loa (eye worm) TK protein kinase 0.0035 0.0241 0.0383
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0017 0.0022 0.0009
Echinococcus granulosus single minded 2 0.0043 0.0337 0.0535
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0017 0.0022 0.0009
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0017 0.0022 0.0035
Leishmania major cytochrome p450-like protein 0.0017 0.0022 0.0035
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0074 0.07 0.0688
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0017 0.0022 0.0009
Echinococcus multilocularis cyclin dependent kinase 1 0.0543 0.6295 1
Brugia malayi Protein kinase domain containing protein 0.0543 0.6295 1
Echinococcus multilocularis 0.0017 0.0022 0.0035
Trypanosoma cruzi cytochrome P450, putative 0.0028 0.0148 0.0235
Echinococcus multilocularis tyrosine protein kinase Blk 0.0035 0.0241 0.0383
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0543 0.6295 1
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0039 0.0287 0.0455
Mycobacterium leprae Conserved hypothetical protein 0.0017 0.0022 1
Echinococcus multilocularis tyrosine protein kinase Srms 0.0035 0.0241 0.0383
Plasmodium vivax protein kinase Crk2 0.0543 0.6295 1
Trichomonas vaginalis CMGC family protein kinase 0.0543 0.6295 1
Trypanosoma cruzi cdc2-related kinase 3 0.0543 0.6295 1
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0065 0.0589 0.0936
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0017 0.0022 0.0009
Echinococcus multilocularis cyclin dependent kinase 1 0.0543 0.6295 1
Loa Loa (eye worm) hypothetical protein 0.0537 0.6226 0.989
Echinococcus granulosus tyrosine protein kinase Lyn 0.0045 0.0356 0.0565
Giardia lamblia Kinase, CMGC CDK 0.0543 0.6295 0.5
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0074 0.07 0.1082
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0693 0.1101
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0017 0.0022 0.0009
Schistosoma mansoni rab6-interacting 0.0048 0.0386 0.0581
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0017 0.0022 0.0009
Echinococcus multilocularis cyclin dependent kinase 0.0543 0.6295 1
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0017 0.0022 0.0009
Loa Loa (eye worm) cytochrome P450 family protein 0.0063 0.0572 0.0909
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0039 0.0287 0.0455
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0209 0.2314 0.3676
Trypanosoma cruzi cdc2-related kinase 1 0.0543 0.6295 1
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0074 0.07 0.1113
Schistosoma mansoni rab6-interacting 0.0048 0.0386 0.0581
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0039 0.0287 0.0455
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0017 0.0022 0.0009
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0017 0.0022 0.0009
Echinococcus multilocularis lipoxygenase domain containing protein 0.0048 0.0386 0.0614
Schistosoma mansoni lipoxygenase 0.0123 0.1291 0.2023
Echinococcus granulosus tyrosine kinase 0.0035 0.0241 0.0383
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0543 0.6295 1
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0017 0.0022 0.0009
Schistosoma mansoni polycystin 1-related 0.0048 0.0386 0.0581
Brugia malayi protein-tyrosine kinase 0.0035 0.0241 0.0349
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0543 0.6295 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0039 0.0287 0.0455
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0035 0.0241 0.0383
Loa Loa (eye worm) CYP4Cod1 0.0028 0.0148 0.0235
Echinococcus granulosus lipoxygenase domain containing protein 0.0048 0.0386 0.0614
Echinococcus granulosus lipoxygenase domain containing protein 0.0048 0.0386 0.0614
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0017 0.0022 0.0009
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0035 0.0241 0.0383
Brugia malayi Cytochrome P450 family protein 0.0063 0.0572 0.0877
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0693 0.0681
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0693 0.0681
Echinococcus granulosus tyrosine protein kinase Src42A 0.0034 0.0228 0.0362
Schistosoma mansoni single-minded 0.0059 0.0519 0.0793
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0017 0.0022 0.0009
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0021 0.0069 0.011
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0017 0.0022 0.0009
Echinococcus multilocularis tyrosine protein kinase HCK 0.0032 0.0194 0.0308
Trypanosoma cruzi cytochrome P450, putative 0.0028 0.0148 0.0235
Trichomonas vaginalis CMGC family protein kinase 0.0543 0.6295 1
Brugia malayi PAS domain containing protein 0.0059 0.0519 0.0793
Loa Loa (eye worm) hypothetical protein 0.0197 0.217 0.3448
Trypanosoma cruzi cdc2-related kinase 1 0.0543 0.6295 1
Leishmania major protein kinase, putative 0.0021 0.0069 0.011
Loa Loa (eye worm) hypoxia-induced factor 1 0.0182 0.1988 0.3158
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0543 0.6295 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0693 0.1101
Mycobacterium ulcerans haloalkane dehalogenase 0.0853 1 1
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0017 0.0022 0.0009
Trypanosoma cruzi cdc2-related kinase 3 0.0543 0.6295 1
Schistosoma mansoni hypothetical protein 0.0048 0.0386 0.0581
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0074 0.07 0.1082
Echinococcus granulosus cyclin dependent kinase 5 0.0543 0.6295 1
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0017 0.0022 0.0009
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0017 0.0022 0.0009
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0074 0.07 0.1113
Schistosoma mansoni aryl hydrocarbon receptor 0.0059 0.0519 0.0793

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 1.584893192 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 1.584893192 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 3.16227766 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 3.16227766 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
GI50 (functional) -4.821 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.795 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.772 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.757 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.747 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.704 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.642 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.639 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.588 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.475 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.136 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (binding) = 145000 nM Inhibition of KSP (unknown origin) ChEMBL. 17095225
IC50 (binding) = 145000 nM Inhibition of KSP (unknown origin) ChEMBL. 17095225
Inhibition (binding) = 0 % Inhibition of human 15-hLO1 at 10 uM by MI assay ChEMBL. 17826100
Inhibition (binding) = 0 % Inhibition of human 12-hLO at 10 uM by MI assay ChEMBL. 17826100
Inhibition (binding) = 0 % Inhibition of human 15-hLO1 at 10 uM by MI assay ChEMBL. 17826100
Inhibition (binding) = 0 % Inhibition of human 12-hLO at 10 uM by MI assay ChEMBL. 17826100
Inhibition (binding) = 39 % Inhibition of human 15-hLO1 at 40 uM by HTP assay ChEMBL. 17826100
Inhibition (binding) = 39 % Inhibition of human 15-hLO1 at 40 uM by HTP assay ChEMBL. 17826100
Inhibition (binding) = 71 % Inhibition of human 12-hLO at 40 uM by HTP assay ChEMBL. 17826100
Inhibition (binding) = 71 % Inhibition of human 12-hLO at 40 uM by HTP assay ChEMBL. 17826100
Potency (functional) = 0.1259 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.5623 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) = 1 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO-2 (15-human lipoxygenase 2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2312, AID2537, AID2702] ChEMBL. No reference
Potency (ADMET) = 1.5849 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 1.5849 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 1.5849 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ] ChEMBL. No reference
Potency (ADMET) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ] ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ] ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
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External resources for this compound

Bibliographic References

2 literature references were collected for this gene.

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