Detailed information for compound 1345258

Basic information

Technical information
  • TDR Targets ID: 1345258
  • Name: 2-methoxy-6-(4-methoxyphenyl)-8-(thiophen-2-y lmethyl)pteridin-7-one
  • MW: 380.42 | Formula: C19H16N4O3S
  • H donors: 0 H acceptors: 3 LogP: 2.63 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1nc2cnc(nc2n(c1=O)Cc1cccs1)OC
  • InChi: 1S/C19H16N4O3S/c1-25-13-7-5-12(6-8-13)16-18(24)23(11-14-4-3-9-27-14)17-15(21-16)10-20-19(22-17)26-2/h3-10H,11H2,1-2H3
  • InChiKey: JHDBQQVGAVUIKM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-methoxy-6-(4-methoxyphenyl)-8-(2-thienylmethyl)pteridin-7-one
  • 2-methoxy-6-(4-methoxyphenyl)-8-(2-thienylmethyl)-7-pteridinone
  • NCGC00010028
  • PCOP-11118

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens caspase 7, apoptosis-related cysteine peptidase Starlite/ChEMBL No references
Bacillus anthracis Anthrax lethal factor Starlite/ChEMBL No references
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references
Homo sapiens caspase 1, apoptosis-related cysteine peptidase Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 2 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens hypoxia inducible factor 1, alpha subunit (basic helix-loop-helix transcription factor) Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 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 D, polypeptide 6 Starlite/ChEMBL No references
Homo sapiens hydroxysteroid (17-beta) dehydrogenase 10 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma japonicum ko:K04397 caspase 7, apoptosis-related cysteine protease, putative Get druggable targets OG5_130238 All targets in OG5_130238
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
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
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 Get druggable targets OG5_127431 All targets in OG5_127431
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum ko:K01072 ubiquitin thiolesterase [EC3.1.2.15], putative Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase Get druggable targets OG5_130238 All targets in OG5_130238
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
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
Schistosoma mansoni caspase-7 (C14 family) Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 Get druggable targets OG5_127431 All targets in OG5_127431
Cryptosporidium hominis scully CG7113-PA Get druggable targets OG5_129031 All targets in OG5_129031
Brugia malayi hypothetical protein Get druggable targets OG5_131074 All targets in OG5_131074
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis ubiquitin specific protease 41 Get druggable targets OG5_127431 All targets in OG5_127431
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase Get druggable targets OG5_130238 All targets in OG5_130238
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127431 All targets in OG5_127431
Mycobacterium tuberculosis Probable 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
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis caspase Get druggable targets OG5_130238 All targets in OG5_130238
Leishmania donovani 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131074 All targets in OG5_131074
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans ubiquitin-specific protease Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania infantum 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 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
Leishmania donovani ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Cryptosporidium hominis ubiquitin specific protease 66 Get druggable targets OG5_127431 All targets in OG5_127431
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K02187 caspase 3, apoptosis-related cysteine protease, putative Get druggable targets OG5_130238 All targets in OG5_130238
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Candida albicans aldehyde dehydrogenase 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
Leishmania braziliensis ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus ubiquitin specific protease 41 Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis caspase 3 Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum IPR015063,Domain of unknown function DUF1873,domain-containing Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus caspase 3 Get druggable targets OG5_130238 All targets in OG5_130238
Trypanosoma brucei gambiense ubiquitin carboxyl-terminal hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Loa Loa (eye worm) hypoxia-induced factor 1 Get druggable targets OG5_131074 All targets in OG5_131074
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 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
Brugia malayi hypoxia-induced factor 1 Get druggable targets OG5_131074 All targets in OG5_131074
Schistosoma japonicum expressed protein Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus caspase Get druggable targets OG5_130238 All targets in OG5_130238
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum IPR001394,Peptidase C19, ubiquitin carboxyl-terminal hydrolase 2,domain-containing Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Cryptosporidium parvum ubiquitin C-terminal hydrolase of the cysteine proteinase fold Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) Get druggable targets OG5_127431 All targets in OG5_127431
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni caspase-3 (C14 family) Get druggable targets OG5_130238 All targets in OG5_130238
Candida albicans cytochrome P450 556 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
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, putative Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum ko:K00022 3-hydroxyacyl-CoA dehydrogenase [EC1.1.1.35], putative Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Cryptosporidium parvum scully CG7113-PA, putative Get druggable targets OG5_129031 All targets in OG5_129031
Trypanosoma congolense ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Brugia malayi Cell death protein 3 precursor caspase 7, apoptosis-related cysteine peptidase 303 aa 256 aa 37.1 %
Echinococcus granulosus caspase 8 caspase 1, apoptosis-related cysteine peptidase 383 aa 312 aa 26.6 %
Plasmodium falciparum ubiquitin specific protease, putative ubiquitin specific peptidase 2 362 aa 378 aa 25.7 %
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
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
Toxoplasma gondii dihydrolipoyllysine-residue succinyltransferase component of oxoglutarate dehydrogenase 0.0087 0.0079 0.0055
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0335 0.1112 0.172
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0941 0.3635 0.362
Brugia malayi Cell death protein 3 precursor 0.0103 0.0149 0.0154
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0335 0.1112 0.2905
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0074 0.0027 0.0007
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0335 0.1112 0.1091
Mycobacterium tuberculosis Probable branched-chain keto acid dehydrogenase E2 component BkdC 0.0087 0.0079 0.0152
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0941 0.3635 0.362
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0074 0.0027 0.0003
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0213 0.0604 0.0874
Echinococcus multilocularis caspase 2 0.0103 0.0149 0.0124
Schistosoma mansoni dihydrolipoamide S-acetyltransferase 0.0087 0.0079 0.0055
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0941 0.3635 0.3584
Mycobacterium ulcerans branched-chain alpha-keto acid dehydrogenase subunit E2 0.0087 0.0079 0.0152
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0213 0.0604 0.0742
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0335 0.1112 0.1091
Echinococcus granulosus dihydrolipoyllysine residue acetyltransferase 0.0087 0.0079 0.0055
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0335 0.1112 0.2905
Trypanosoma cruzi acetyl-CoA carboxylase 0.153 0.6084 1
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0087 0.0079 0.0055
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0213 0.0604 0.0874
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0335 0.1112 0.3013
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0335 0.1112 0.172
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0335 0.1112 0.3013
Plasmodium falciparum carbamoyl phosphate synthetase 0.0213 0.0604 0.0742
Echinococcus granulosus caspase 0.0141 0.0307 0.0283
Brugia malayi hypoxia-induced factor 1 0.0182 0.0476 0.0494
Trypanosoma brucei acetyl-CoA carboxylase 0.2471 1 1
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.2384 0.964 1
Brugia malayi hypothetical protein 0.0197 0.0539 0.056
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.0335 0.1112 0.3233
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0941 0.3635 0.362
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0074 0.0027 0.0003
Loa Loa (eye worm) hypoxia-induced factor 1 0.0182 0.0476 0.0494
Chlamydia trachomatis biotin carboxylase 0.0855 0.3275 1
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0074 0.0027 0.0007
Loa Loa (eye worm) hypothetical protein 0.0197 0.0539 0.056
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0941 0.3635 0.362
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0941 0.3635 0.362
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0335 0.1112 0.1091
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0335 0.1112 0.1091
Brugia malayi Carboxyl transferase domain containing protein 0.2384 0.964 1
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0087 0.0079 0.0055
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0941 0.3635 1
Leishmania major carbamoyl-phosphate synthase, putative 0.0213 0.0604 0.0581
Mycobacterium ulcerans dihydrolipoamide acetyltransferase 0.0087 0.0079 0.0152
Echinococcus multilocularis Biotin lipoyl attachment 0.0087 0.0079 0.0055
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0941 0.3635 1
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0335 0.1112 0.3013
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0141 0.0307 0.0283
Loa Loa (eye worm) hypothetical protein 0.0103 0.0149 0.0154
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0421 0.1473 0.5
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0941 0.3635 0.5922
Loa Loa (eye worm) hypothetical protein 0.0087 0.0079 0.0082
Toxoplasma gondii 2-oxo acid dehydrogenases acyltransferase (catalytic domain) domain-containing protein 0.0087 0.0079 0.0055
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0335 0.1112 0.2905
Leishmania major dihydrolipoamide acetyltransferase precursor, putative 0.0087 0.0079 0.0055
Loa Loa (eye worm) hypothetical protein 0.0087 0.0079 0.0082
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0074 0.0027 0.0003
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0335 0.1112 0.1091
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0335 0.1112 0.3013
Leishmania major 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0087 0.0079 0.0055
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.2471 1 1
Echinococcus granulosus caspase 3 0.0088 0.0085 0.006
Echinococcus multilocularis caspase 0.0141 0.0307 0.0283
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0421 0.1473 0.5
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0213 0.0604 0.0581
Mycobacterium tuberculosis Biotinylated protein TB7.3 0.0087 0.0079 0.0152
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0941 0.3635 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.2471 1 1
Echinococcus granulosus dihydrolipoyllysine residue succinyltransferase 0.0087 0.0079 0.0055
Toxoplasma gondii pyruvate carboxylase 0.0941 0.3635 0.362
Schistosoma mansoni caspase-7 (C14 family) 0.0103 0.0149 0.0124
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0335 0.1112 0.3013
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0335 0.1112 0.3013
Brugia malayi dihydrolipoamide S-acetyltransferase precursor, putative 0.0087 0.0079 0.0082
Loa Loa (eye worm) hypothetical protein 0.0087 0.0079 0.0082
Leishmania major dihydrolipoamide branched chain transacylase, putative 0.0087 0.0079 0.0055
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0213 0.0604 0.1606
Toxoplasma gondii biotin-requiring enzyme domain-containing protein 0.0087 0.0079 0.0055
Trypanosoma brucei unspecified product 0.0619 0.2294 0.2232
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0074 0.0027 0.0028
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0213 0.0604 0.1476
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0335 0.1112 0.1041
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1788 0.7159 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0941 0.3635 0.5922
Toxoplasma gondii carbamoylphosphate synthetase 0.0213 0.0604 0.0581
Schistosoma mansoni caspase-7 (C14 family) 0.0141 0.0307 0.0283
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0213 0.0604 0.0581
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0941 0.3635 1
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E2 0.0087 0.0079 0.0055
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0141 0.0307 0.0283
Schistosoma mansoni caspase-3 (C14 family) 0.0141 0.0307 0.0283
Echinococcus granulosus Biotin lipoyl attachment 0.0087 0.0079 0.0055
Schistosoma mansoni aspartate carbamoyltransferase 0.0213 0.0604 0.0581
Leishmania major acetyl-CoA carboxylase, putative 0.2471 1 1
Mycobacterium ulcerans hypothetical protein 0.0087 0.0079 0.0152
Leishmania major dihydrolipoamide acetyltransferase precursorlike protein 0.0087 0.0079 0.0055
Echinococcus granulosus caspase 2 0.0103 0.0149 0.0124
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0941 0.3635 1
Mycobacterium ulcerans pyruvate carboxylase 0.0941 0.3635 1
Mycobacterium tuberculosis DlaT, dihydrolipoamide acyltransferase, E2 component of pyruvate dehydrogenase 0.0087 0.0079 0.0152
Echinococcus multilocularis dihydrolipoyllysine residue succinyltransferase 0.0087 0.0079 0.0055
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0335 0.1112 0.3013
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0335 0.1112 0.2905
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0941 0.3635 0.3584
Treponema pallidum pyruvate carboxylase subunit B 0.0087 0.0079 0.5
Schistosoma mansoni pyruvate carboxylase 0.0941 0.3635 0.362
Leishmania major carboxylase, putative 0.0941 0.3635 0.362
Echinococcus multilocularis caspase 3 0.0088 0.0085 0.006
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0335 0.1112 0.1091
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0941 0.3635 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1788 0.7159 1
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0213 0.0604 0.0529
Onchocerca volvulus Cell death protein 3 homolog 0.0103 0.0149 0.5
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0074 0.0027 0.0003
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0335 0.1112 0.3013
Toxoplasma gondii dihydrolipoamide acyltransferase, putative 0.0087 0.0079 0.0055
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0941 0.3635 1
Echinococcus multilocularis dihydrolipoyllysine residue acetyltransferase 0.0087 0.0079 0.0055
Brugia malayi Lipoamide acyltransferase component of branched-chain alpha-keto aciddehydrogenase complex, mitochondrial precursor 0.0087 0.0079 0.0082
Schistosoma mansoni acetyl-CoA carboxylase 0.2471 1 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0074 0.0027 0.0007
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.2471 1 1
Brugia malayi Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial precursor, puta 0.0087 0.0079 0.0082
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0335 0.1112 0.172
Schistosoma mansoni dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase 0.0087 0.0079 0.0055

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 0.025118864 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
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) = 3.981071706 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) = 5.011872336 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) = 7.943282347 uM 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
Potency (ADMET) = 0.0251 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) = 2.8184 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) = 3.9811 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) = 3.9811 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 (ADMET) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 3.9811 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 (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) ChEMBL. No reference
Potency (ADMET) = 5.0119 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 (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (ADMET) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] 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

No literature references available for this target.

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