Detailed information for compound 1214017

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 354.472 | Formula: C18H22N6S
  • H donors: 2 H acceptors: 3 LogP: 3.88 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNCc1cccc(n1)/C=N\Nc1ncnc2c1cc(s2)C(C)(C)C
  • InChi: 1S/C18H22N6S/c1-18(2,3)15-8-14-16(20-11-21-17(14)25-15)24-22-10-13-7-5-6-12(23-13)9-19-4/h5-8,10-11,19H,9H2,1-4H3,(H,20,21,24)/b22-10-
  • InChiKey: QEWCKDKSAXZULH-YVNNLAQVSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cyclin-dependent kinase 4 Starlite/ChEMBL References
Homo sapiens cyclin-dependent kinase 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus multilocularis cyclin dependent kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania major cell division related protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania braziliensis cell division related protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma brucei cdc2-related kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania major cell division protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania donovani cell division protein kinase 2 Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma brucei gambiense cell division related protein kinase 2, putative,CDC2-related protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Plasmodium berghei cdc2-related kinase 2 Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma japonicum ko:K02087 cyclin-dependent kinase 1, putative Get druggable targets OG5_126712 All targets in OG5_126712
Cryptosporidium parvum Cdc2-like CDK2/CDC28 like protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus multilocularis cyclin dependent kinase 5 Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus multilocularis cyclin dependent kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania infantum cell division protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma brucei gambiense cell division protein kinase 2 homolog 1,cdc2- like protein kinase, putative Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma congolense cdc2-related kinase 1, putative Get druggable targets OG5_126712 All targets in OG5_126712
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Entamoeba histolytica cell division protein kinase 2, putative Get druggable targets OG5_126712 All targets in OG5_126712
Neospora caninum CMGC kinase, CDK family TgPK2, putative Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania mexicana cell division related protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania infantum cell division related protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma cruzi cdc2-related kinase 3 Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma japonicum ko:K02090 cyclin-dependent kinase 5, putative Get druggable targets OG5_126712 All targets in OG5_126712
Giardia lamblia Kinase, CMGC CDK Get druggable targets OG5_126712 All targets in OG5_126712
Candida albicans Protein kinase that can substitute for S. cerevisiae CDC28 (YBR160W) main cell cycle cyclin-dependent kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma congolense cdc2-related kinase 3, putative Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania mexicana cell division protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus granulosus cyclin dependent kinase 5 Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma cruzi cdc2-related kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Plasmodium yoelii cdc2-related kinase 2 Get druggable targets OG5_126712 All targets in OG5_126712
Theileria parva cell division control protein 2 related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma brucei cdc2-related kinase 3 Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania braziliensis cell division protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative Get druggable targets OG5_126712 All targets in OG5_126712
Entamoeba histolytica cell division protein kinase 2, putative Get druggable targets OG5_126712 All targets in OG5_126712
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus multilocularis cyclin dependent kinase Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus granulosus cyclin dependent kinase Get druggable targets OG5_126712 All targets in OG5_126712
Plasmodium falciparum protein kinase 5 Get druggable targets OG5_126712 All targets in OG5_126712
Plasmodium vivax protein kinase Crk2 Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma cruzi cdc2-related kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Plasmodium knowlesi Cell division control protein 2 homolog Get druggable targets OG5_126712 All targets in OG5_126712
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126712 All targets in OG5_126712
Brugia malayi cell division control protein 2 homolog Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania donovani cdc2-related kinase 3, putative Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma cruzi cdc2-related kinase 3 Get druggable targets OG5_126712 All targets in OG5_126712
Candida albicans Protein kinase that can substitute for S. cerevisiae CDC28 (YBR160W) main cell cycle cyclin-dependent kinase Get druggable targets OG5_126712 All targets in OG5_126712
Giardia lamblia Kinase, CMGC CDK Get druggable targets OG5_126712 All targets in OG5_126712
Cryptosporidium hominis cdc2-like protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus granulosus cyclin dependent kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Babesia bovis cell division control protein 2, putative Get druggable targets OG5_126712 All targets in OG5_126712
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 cyclin-dependent kinase 3 305 aa 303 aa 32.0 %
Trypanosoma brucei mitogen-activated protein kinase 5 cyclin-dependent kinase 4 303 aa 312 aa 29.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0129 0.0632 0.1662
Echinococcus granulosus cyclin dependent kinase 0.0053 0.011 0.0081
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0053 0.011 0.011
Toxoplasma gondii carbamoylphosphate synthetase 0.0129 0.0632 0.0604
Plasmodium falciparum lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex 0.0052 0.0108 0.0092
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.057 0.3654 0.3635
Treponema pallidum pyruvate carboxylase subunit B 0.0052 0.0108 0.5
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0203 0.1138 0.1828
Schistosoma mansoni aspartate carbamoyltransferase 0.0129 0.0632 0.0628
Trypanosoma brucei cdc2-related kinase 3 0.0053 0.011 0.0081
Wolbachia endosymbiont of Brugia malayi branched-chain alpha-keto acid dehydrogenase subunit E2 0.0052 0.0108 0.0218
Echinococcus granulosus cyclin B 0.0043 0.0043 0.0014
Trichomonas vaginalis cyclins, putative 0.0043 0.0043 0.168
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1083 0.7167 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0043 0.0043 0.0041
Leishmania major cyclin 0.0043 0.0043 0.0014
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0203 0.1138 0.1112
Mycobacterium leprae Probable biotinylated protein homolog TB7.3 0.0052 0.0108 0.0296
Echinococcus granulosus cyclins 0.0043 0.0043 0.0014
Leishmania major carboxylase, putative 0.057 0.3654 0.3635
Trypanosoma brucei unspecified product 0.0375 0.2316 0.2294
Echinococcus granulosus cyclin dependent kinase 5 0.0053 0.011 0.0081
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0203 0.1138 0.3115
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0066 0.0203 0.0555
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0255 0.1497 1
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0203 0.1138 0.1112
Trypanosoma brucei dihydrolipoamide acetyltransferase E2 subunit, putative 0.0052 0.0108 0.0079
Echinococcus multilocularis cyclins 0.0043 0.0043 0.0014
Trypanosoma cruzi cdc2-related kinase 3 0.0053 0.011 0.0133
Loa Loa (eye worm) cyclin domain-containing protein 0.0043 0.0043 0.0041
Brugia malayi Cyclin, N-terminal domain containing protein 0.0043 0.0043 0.0041
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0203 0.1138 0.306
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0129 0.0632 0.1662
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.057 0.3654 0.3635
Giardia lamblia Kinase, CMGC CDK 0.0053 0.011 0.0461
Trichomonas vaginalis cyclin B, putative 0.0043 0.0043 0.168
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0255 0.1497 1
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0053 0.011 0.0081
Trypanosoma cruzi cyclin, putative 0.0043 0.0043 0.0022
Toxoplasma gondii biotin-requiring enzyme domain-containing protein 0.0052 0.0108 0.0079
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.1496 1 1
Entamoeba histolytica cyclin family protein 0.0043 0.0043 0.0092
Mycobacterium ulcerans hypothetical protein 0.0052 0.0108 0.0218
Giardia lamblia Kinase, CMGC CDK 0.0053 0.011 0.0461
Echinococcus multilocularis cyclins 0.0043 0.0043 0.0014
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0066 0.0203 0.0174
Mycobacterium tuberculosis Probable branched-chain keto acid dehydrogenase E2 component BkdC 0.0052 0.0108 0.0296
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.057 0.3654 1
Mycobacterium leprae Dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase complex SucB 0.0052 0.0108 0.0296
Echinococcus multilocularis cyclins 0.0043 0.0043 0.0014
Brugia malayi Inositol-1 0.0041 0.0029 0.0027
Entamoeba histolytica cyclin, putative 0.0043 0.0043 0.0092
Trypanosoma brucei pyruvate dehydrogenase complex E3 binding protein, putative 0.0052 0.0108 0.0079
Toxoplasma gondii dihydrolipoyllysine-residue succinyltransferase component of oxoglutarate dehydrogenase 0.0052 0.0108 0.0079
Trypanosoma cruzi CYC2-like cyclin, putative 0.0043 0.0043 0.0022
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0203 0.1138 0.306
Loa Loa (eye worm) hypothetical protein 0.0328 0.1998 0.2069
Echinococcus multilocularis Biotin lipoyl attachment 0.0052 0.0108 0.0079
Leishmania major carbamoyl-phosphate synthase, putative 0.0129 0.0632 0.0604
Schistosoma mansoni serine/threonine protein kinase 0.0053 0.011 0.0106
Schistosoma mansoni serine/threonine protein kinase 0.0053 0.011 0.0106
Trichomonas vaginalis cyclin B, putative 0.0043 0.0043 0.168
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0053 0.011 0.0081
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0203 0.0478
Echinococcus multilocularis cyclin B 0.0043 0.0043 0.0014
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0203 0.1138 0.3115
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.011 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.1496 1 1
Entamoeba histolytica cyclin, putative 0.0043 0.0043 0.0092
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0053 0.011 0.011
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0203 0.0478
Brugia malayi dihydrolipoamide S-acetyltransferase precursor, putative 0.0052 0.0108 0.0108
Schistosoma mansoni acetyl-CoA carboxylase 0.1496 1 1
Trichomonas vaginalis cyclin B, putative 0.0043 0.0043 0.168
Trypanosoma cruzi dihydrolipoamide branched chain transacylase, putative 0.0052 0.0108 0.013
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0203 0.1138 0.306
Echinococcus granulosus cyclin b3 0.0043 0.0043 0.0014
Echinococcus granulosus cyclins 0.0043 0.0043 0.0014
Trypanosoma cruzi cdc2-related kinase 1 0.0053 0.011 0.0133
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.057 0.3654 1
Echinococcus multilocularis cyclin dependent kinase 1 0.0053 0.011 0.0081
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1083 0.7167 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.057 0.3654 1
Echinococcus multilocularis muscleblind protein 1 0.0328 0.1998 0.1974
Loa Loa (eye worm) transcription factor SMAD2 0.0115 0.0539 0.0556
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0129 0.0632 0.0993
Echinococcus multilocularis dihydrolipoyllysine residue succinyltransferase 0.0052 0.0108 0.0079
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0203 0.1138 0.306
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0053 0.011 0.0081
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0043 0.0043 0.0014
Trichomonas vaginalis cyclin B, putative 0.0043 0.0043 0.168
Toxoplasma gondii pyruvate carboxylase 0.057 0.3654 0.3635
Echinococcus multilocularis cyclins 0.0043 0.0043 0.0014
Entamoeba histolytica cell division protein kinase 2, putative 0.0053 0.011 0.0549
Echinococcus multilocularis cyclins 0.0043 0.0043 0.0014
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0052 0.0108 0.0105
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide acyltransferase E2 component 0.0052 0.0108 0.0218
Echinococcus granulosus snurportin 1 0.0297 0.1787 0.1762
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.057 0.3655 0.3653
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.057 0.3654 0.5975
Trichomonas vaginalis cyclin B, putative 0.0043 0.0043 0.168
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0203 0.1138 0.1112
Mycobacterium ulcerans dihydrolipoamide acetyltransferase 0.0052 0.0108 0.0218
Leishmania major 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0052 0.0108 0.0079
Trichomonas vaginalis cyclin D, putative 0.0043 0.0043 0.168
Echinococcus granulosus cyclins 0.0043 0.0043 0.0014
Onchocerca volvulus 0.0043 0.0043 0.5
Schistosoma mansoni cyclins 0.0043 0.0043 0.0039
Trypanosoma cruzi dihydrolipoamide acetyltransferase precursor, putative 0.0052 0.0108 0.013
Trichomonas vaginalis cyclins, putative 0.0043 0.0043 0.168
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.0122 0.0122
Echinococcus multilocularis cyclin b3 0.0043 0.0043 0.0014
Echinococcus multilocularis cyclin B3 1 0.0043 0.0043 0.0014
Plasmodium falciparum protein kinase 5 0.0053 0.011 0.0094
Mycobacterium ulcerans pyruvate carboxylase 0.057 0.3654 1
Mycobacterium ulcerans branched-chain alpha-keto acid dehydrogenase subunit E2 0.0052 0.0108 0.0218
Schistosoma mansoni cyclin B3 0.0043 0.0043 0.0039
Schistosoma mansoni dihydrolipoamide S-acetyltransferase 0.0052 0.0108 0.0105
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0066 0.0203 0.0174
Schistosoma mansoni inositol monophosphatase 0.0041 0.0029 0.0026
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0203 0.0478
Echinococcus multilocularis cyclin dependent kinase 1 0.0053 0.011 0.0081
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0043 0.0043 0.0014
Trypanosoma brucei acetyl-CoA carboxylase 0.1496 1 1
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0203 0.1138 0.1112
Brugia malayi Lipoamide acyltransferase component of branched-chain alpha-keto aciddehydrogenase complex, mitochondrial precursor 0.0052 0.0108 0.0108
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.057 0.3655 0.3653
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0129 0.0632 0.0628
Mycobacterium tuberculosis Biotinylated protein TB7.3 0.0052 0.0108 0.0296
Loa Loa (eye worm) hypothetical protein 0.0328 0.1998 0.2069
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E2 0.0052 0.0108 0.0079
Schistosoma mansoni hypothetical protein 0.0181 0.0988 0.0985
Schistosoma mansoni dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase 0.0052 0.0108 0.0105
Chlamydia trachomatis biotin carboxylase 0.0518 0.3295 1
Echinococcus multilocularis geminin 0.0181 0.0988 0.0962
Plasmodium vivax protein kinase Crk2 0.0053 0.011 0.0002
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.057 0.3654 0.3635
Leishmania major acetyl-CoA carboxylase, putative 0.1496 1 1
Trypanosoma brucei dihydrolipoamide branched chain transacylase, putative 0.0052 0.0108 0.0079
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0129 0.0632 0.0993
Schistosoma mansoni hypothetical protein 0.0181 0.0988 0.0985
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.1444 0.9641 1
Toxoplasma gondii 2-oxo acid dehydrogenases acyltransferase (catalytic domain) domain-containing protein 0.0052 0.0108 0.0079
Echinococcus granulosus Biotin lipoyl attachment 0.0052 0.0108 0.0079
Trypanosoma brucei 2-oxoglutarate dehydrogenase E2 component, putative 0.0052 0.0108 0.0079
Loa Loa (eye worm) hypothetical protein 0.0043 0.0043 0.0041
Echinococcus granulosus cyclin B3 1 0.0043 0.0043 0.0014
Brugia malayi Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial precursor, puta 0.0052 0.0108 0.0108
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0203 0.1138 0.3115
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0203 0.1138 0.1112
Leishmania major dihydrolipoamide acetyltransferase precursor, putative 0.0052 0.0108 0.0079
Echinococcus multilocularis cyclins 0.0043 0.0043 0.0014
Trichomonas vaginalis cyclins, putative 0.0043 0.0043 0.168
Loa Loa (eye worm) cyclin domain-containing protein 0.0295 0.1773 0.1836
Leishmania major dihydrolipoamide acetyltransferase precursorlike protein 0.0052 0.0108 0.0079
Trypanosoma cruzi cdc2-related kinase 1 0.0053 0.011 0.0133
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0066 0.0203 0.0174
Loa Loa (eye worm) hypothetical protein 0.0052 0.0108 0.0108
Trypanosoma cruzi acetyl-CoA carboxylase 0.0926 0.6095 1
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0043 0.0043 0.0014
Echinococcus granulosus muscleblind protein 0.0328 0.1998 0.1974
Trypanosoma cruzi 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0052 0.0108 0.013
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0203 0.1138 0.3115
Trichomonas vaginalis cyclins, putative 0.0043 0.0043 0.168
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0203 0.1138 0.306
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.0122 0.0122
Schistosoma mansoni pyruvate carboxylase 0.057 0.3654 0.3651
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0052 0.0108 0.0105
Toxoplasma gondii aldehyde dehydrogenase 0.0066 0.0203 0.0174
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0203 0.1138 0.306
Toxoplasma gondii dihydrolipoamide acyltransferase, putative 0.0052 0.0108 0.0079
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0203 0.1138 0.306
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0297 0.1787 0.185
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0129 0.0632 0.0628
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.0203 0.1138 0.3233
Brugia malayi cell division control protein 2 homolog 0.0053 0.011 0.011
Trichomonas vaginalis cyclin A, putative 0.0043 0.0043 0.168
Trypanosoma cruzi cdc2-related kinase 3 0.0053 0.011 0.0133
Brugia malayi RNA, U transporter 1 0.0079 0.0292 0.0299
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0203 0.1138 0.1828
Plasmodium falciparum carbamoyl phosphate synthetase 0.0129 0.0632 0.0827
Trypanosoma cruzi 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0052 0.0108 0.013
Trypanosoma brucei cdc2-related kinase 1 0.0053 0.011 0.0081
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.057 0.3654 0.3635
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.0122 0.0122
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.057 0.3654 1
Schistosoma mansoni inositol monophosphatase 0.0041 0.0029 0.0026
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0203 0.1138 0.1112
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.011 1
Trypanosoma cruzi dihydrolipoamide branched chain transacylase, putative 0.0052 0.0108 0.013
Loa Loa (eye worm) hypothetical protein 0.0052 0.0102 0.0102
Loa Loa (eye worm) hypothetical protein 0.0043 0.0043 0.0041
Trypanosoma brucei mitotic cyclin 6 0.0043 0.0043 0.0014
Trichomonas vaginalis cyclin B3, putative 0.0043 0.0043 0.168
Echinococcus multilocularis dihydrolipoyllysine residue acetyltransferase 0.0052 0.0108 0.0079
Brugia malayi MH2 domain containing protein 0.0115 0.0539 0.0556
Trichomonas vaginalis cyclin D, putative 0.0043 0.0043 0.168
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.1496 1 1
Echinococcus granulosus cyclins 0.0043 0.0043 0.0014
Loa Loa (eye worm) hypothetical protein 0.0052 0.0108 0.0108
Trichomonas vaginalis cyclins, putative 0.0043 0.0043 0.168
Echinococcus granulosus dihydrolipoyllysine residue succinyltransferase 0.0052 0.0108 0.0079
Brugia malayi Cyclin, N-terminal domain containing protein 0.0295 0.1773 0.1836
Plasmodium falciparum dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex 0.0052 0.0108 0.0092
Brugia malayi Cyclin, N-terminal domain containing protein 0.0043 0.0043 0.0041
Echinococcus multilocularis muscleblind protein 0.0328 0.1998 0.1974
Echinococcus multilocularis cyclin dependent kinase 0.0053 0.011 0.0081
Schistosoma mansoni cyclin B 0.0043 0.0043 0.0039
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.0203 0.0199
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0043 0.168
Trypanosoma cruzi cyclin 6, putative 0.0043 0.0043 0.0022
Mycobacterium tuberculosis DlaT, dihydrolipoamide acyltransferase, E2 component of pyruvate dehydrogenase 0.0052 0.0108 0.0296
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.0203 0.0199
Echinococcus multilocularis snurportin 1 0.0297 0.1787 0.1762
Echinococcus multilocularis cyclin dependent kinase 5 0.0053 0.011 0.0081
Brugia malayi Protein kinase domain containing protein 0.0053 0.011 0.011
Echinococcus granulosus cyclin dependent kinase 1 0.0053 0.011 0.0081
Echinococcus granulosus cyclins 0.0043 0.0043 0.0014
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0053 0.011 0.011
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.057 0.3654 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.0108 0.0108
Brugia malayi Muscleblind-like protein 0.0328 0.1998 0.2069
Leishmania major dihydrolipoamide branched chain transacylase, putative 0.0052 0.0108 0.0079
Loa Loa (eye worm) hypothetical protein 0.0054 0.0122 0.0122
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.057 0.3654 1
Trypanosoma cruzi cyclin, putative 0.0043 0.0043 0.0022
Trypanosoma cruzi dihydrolipoamide acetyltransferase, putative 0.0052 0.0108 0.013
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0129 0.0632 0.0742
Trypanosoma cruzi dihydrolipoamide acetyltransferase precursor, putative 0.0052 0.0108 0.013
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0129 0.0632 0.0604
Loa Loa (eye worm) inositol-1 0.0041 0.0029 0.0027
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0203 0.1138 0.1135
Echinococcus granulosus dihydrolipoyllysine residue acetyltransferase 0.0052 0.0108 0.0079
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.057 0.3654 0.3635
Entamoeba histolytica cell division protein kinase 2, putative 0.0053 0.011 0.0549
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0203 0.1138 0.1828
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.057 0.3654 0.5975
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.057 0.3654 1
Echinococcus multilocularis cyclins 0.0043 0.0043 0.0014
Plasmodium falciparum dihydrolipoamide acyltransferase component E2 0.0052 0.0108 0.0092
Echinococcus granulosus geminin 0.0181 0.0988 0.0962
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.011 1
Schistosoma mansoni hypothetical protein 0.0297 0.1787 0.1784
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0053 0.011 0.0081
Brugia malayi Carboxyl transferase domain containing protein 0.1444 0.9641 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0115 0.0539 0.0556
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0203 0.1138 0.3115
Entamoeba histolytica cyclin family protein 0.0043 0.0043 0.0092

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 131 ng/ml Antiproliferative activity against mouse P388 cells by MTT assay ChEMBL. 19091560
IC50 (functional) = 159 ng/ml Antiproliferative activity against human MDA-MB-468 cells by MTT assay ChEMBL. 19091560
IC50 (functional) = 221 ng/ml Antiproliferative activity against human DLD1 cells by MTT assay ChEMBL. 19091560
IC50 (functional) = 263 ng/ml Antiproliferative activity against human WiDr cells by MTT assay ChEMBL. 19091560
IC50 (functional) = 269 ng/ml Antiproliferative activity against SN2-3-resistant human HCT116 cells by MTT assay ChEMBL. 19091560
IC50 (functional) = 279 ng/ml Antiproliferative activity against human MDA-MB-231 cells by MTT assay ChEMBL. 19091560
IC50 (functional) = 290 ng/ml Antiproliferative activity against docetaxal-resistant human HCT116 cells by MTT assay ChEMBL. 19091560
IC50 (functional) = 686 ng/ml Antiproliferative activity against human MKN28 cells by MTT assay ChEMBL. 19091560
IC50 (functional) = 0.185 ug ml-1 Antiproliferative activity against human HCT116 cells by dose-response curve analysis ChEMBL. 19091560
IC50 (functional) = 0.189 ug ml-1 Antiproliferative activity against human PC6 cells by dose-response curve analysis ChEMBL. 19091560
IC50 (binding) = 0.25 ug ml-1 Inhibition of CDK4-mediated retinoblastoma protein phosphorylation by dose-response curve analysis ChEMBL. 19091560
IC50 (binding) = 7.1 ug ml-1 Inhibition of CDK2-mediated retinoblastoma protein phosphorylation by dose-response curve analysis ChEMBL. 19091560

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 19091560
Mus musculus ChEMBL23 19091560

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

1 literature reference was collected for this gene.

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