Detailed information for compound 1388432

Basic information

Technical information
  • TDR Targets ID: 1388432
  • Name: 3-(7-oxo-2-piperazin-1-yl-6-thiophen-2-ylpter idin-8-yl)propanenitrile
  • MW: 367.428 | Formula: C17H17N7OS
  • H donors: 1 H acceptors: 4 LogP: 0.65 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CCCn1c2nc(ncc2nc(c1=O)c1cccs1)N1CCNCC1
  • InChi: 1S/C17H17N7OS/c18-4-2-7-24-15-12(21-14(16(24)25)13-3-1-10-26-13)11-20-17(22-15)23-8-5-19-6-9-23/h1,3,10-11,19H,2,5-9H2
  • InChiKey: TXRUXJOFYUIFMG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[7-oxo-2-piperazin-1-yl-6-(2-thienyl)pteridin-8-yl]propanenitrile
  • 3-[7-oxo-2-(1-piperazinyl)-6-(2-thienyl)-8-pteridinyl]propanenitrile
  • 3-[7-keto-2-piperazin-1-yl-6-(2-thienyl)pteridin-8-yl]propionitrile
  • 3-(7-oxo-2-piperazin-1-yl-6-thiophen-2-yl-pteridin-8-yl)propanenitrile
  • NCGC00011090
  • PCOP-362748

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hydroxysteroid (17-beta) dehydrogenase 10 Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 2 Starlite/ChEMBL No references
Homo sapiens hypoxia inducible factor 1, alpha subunit (basic helix-loop-helix transcription factor) Starlite/ChEMBL No references
Homo sapiens caspase 7, apoptosis-related cysteine peptidase Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 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 caspase 1, apoptosis-related cysteine peptidase Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 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
Brugia malayi hypoxia-induced factor 1 Get druggable targets OG5_131074 All targets in OG5_131074
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
Echinococcus granulosus caspase 3 Get druggable targets OG5_130238 All targets in OG5_130238
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
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
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania donovani ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Loa Loa (eye worm) CYP4Cod1 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
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi hypothetical protein Get druggable targets OG5_131074 All targets in OG5_131074
Candida albicans ubiquitin-specific protease Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania mexicana ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 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
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 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
Schistosoma japonicum ko:K02187 caspase 3, apoptosis-related cysteine protease, putative Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus caspase Get druggable targets OG5_130238 All targets in OG5_130238
Leishmania mexicana 3-oxoacyl-(acyl-carrier protein) reductase, putative 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
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, putative Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
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 japonicum ko:K04397 caspase 7, apoptosis-related cysteine protease, putative Get druggable targets OG5_130238 All targets in OG5_130238
Mycobacterium ulcerans aldehyde dehydrogenase 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 cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like 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
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family 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
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana 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
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Cryptosporidium hominis ubiquitin specific protease 66 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative 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
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Candida albicans cytochrome P450 556 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
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
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
Schistosoma japonicum ko:K01072 ubiquitin thiolesterase [EC3.1.2.15], putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis caspase 3 Get druggable targets OG5_130238 All targets in OG5_130238
Trypanosoma congolense ubiquitin carboxyl-terminal hydrolase, 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
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor 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 infantum 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
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 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
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase 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 granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma mansoni caspase-7 (C14 family) Get druggable targets OG5_130238 All targets in OG5_130238
Loa Loa (eye worm) hypoxia-induced factor 1 Get druggable targets OG5_131074 All targets in OG5_131074
Echinococcus multilocularis caspase Get druggable targets OG5_130238 All targets in OG5_130238
Leishmania braziliensis ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum cytochrome p450-like protein 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
Echinococcus multilocularis ubiquitin specific protease 41 Get druggable targets OG5_127431 All targets in OG5_127431
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 Get druggable targets OG5_127431 All targets in OG5_127431
Cryptosporidium parvum ubiquitin C-terminal hydrolase of the cysteine proteinase fold Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus ubiquitin specific protease 41 Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum IPR001394,Peptidase C19, ubiquitin carboxyl-terminal hydrolase 2,domain-containing Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 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
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Cryptosporidium parvum scully CG7113-PA, putative Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) 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
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 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
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase Get druggable targets OG5_130238 All targets in OG5_130238
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, putative Get druggable targets OG5_127431 All targets in OG5_127431
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
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum expressed protein Get druggable targets OG5_127431 All targets in OG5_127431
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Cryptosporidium hominis scully CG7113-PA Get druggable targets OG5_129031 All targets in OG5_129031
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cell death protein 3 precursor caspase 7, apoptosis-related cysteine peptidase 303 aa 256 aa 37.1 %
Plasmodium falciparum ubiquitin specific protease, putative ubiquitin specific peptidase 2 362 aa 378 aa 25.7 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase hydroxysteroid (17-beta) dehydrogenase 10 252 aa 251 aa 24.7 %
Echinococcus granulosus caspase 8 caspase 1, apoptosis-related cysteine peptidase 383 aa 312 aa 26.6 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni caspase-7 (C14 family) 0.0141 0.3064 0.7408
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1298 0.2199
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0045 0.0553 0.4258
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0944 0.1156
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0065 0.1071 0.2373
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0053 0.078 0.027
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.078 0.2317
Loa Loa (eye worm) hypothetical protein 0.0197 0.4516 1
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0069 0.1193 0.9189
Loa Loa (eye worm) hypothetical protein 0.0045 0.0553 0.1224
Leishmania major metacaspase, putative 0.0053 0.078 0.6013
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1298 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.078 0.2317
Trichomonas vaginalis bromodomain-containing protein, putative 0.0051 0.073 0.1802
Brugia malayi Melibiase family protein 0.0082 0.1536 0.3402
Echinococcus granulosus caspase 2 0.0103 0.2074 0.1637
Trypanosoma brucei metacaspase 0.0053 0.078 1
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0053 0.078 0.027
Brugia malayi PAS domain containing protein 0.0059 0.0919 0.2035
Echinococcus multilocularis caspase 2 0.0103 0.2074 0.1637
Schistosoma mansoni caspase-3 (C14 family) 0.0141 0.3064 0.7408
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0045 0.0553 0.0032
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.078 0.2317
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0069 0.1193 0.9189
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0175 0.3942 0.3608
Toxoplasma gondii melibiase subfamily protein 0.0124 0.2607 1
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.078 0.2317
Brugia malayi hypothetical protein 0.005 0.0685 0.1517
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0124 0.2607 0.22
Schistosoma mansoni aryl hydrocarbon receptor 0.0059 0.0919 0.1081
Loa Loa (eye worm) acetyltransferase 0.0175 0.3942 0.873
Brugia malayi hypothetical protein 0.0197 0.4516 1
Trypanosoma brucei metacaspase 5, putative 0.0053 0.078 1
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0045 0.0553 0.0032
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.2607 0.6062
Trypanosoma brucei metacaspase MCA3 0.0053 0.078 1
Schistosoma mansoni caspase-7 (C14 family) 0.0103 0.2074 0.4488
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.078 0.2317
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0141 0.3064 0.2682
Plasmodium falciparum metacaspase-like protein 0.0053 0.078 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.078 0.2317
Onchocerca volvulus 0.005 0.0685 0.1051
Brugia malayi Cell death protein 3 precursor 0.0103 0.2074 0.4593
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.3814 0.3474
Onchocerca volvulus Cell death protein 3 homolog 0.0103 0.2074 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.1298 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.1193 0.0708
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0045 0.0553 0.1224
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.078 0.2317
Onchocerca volvulus 0.006 0.0944 0.2722
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0.0553 0.7081
Mycobacterium ulcerans putative regulatory protein 0.0043 0.0522 0.4022
Brugia malayi acetyltransferase, GNAT family protein 0.0175 0.3942 0.873
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0175 0.3942 1
Schistosoma mansoni single-minded 0.0059 0.0919 0.1081
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0053 0.078 0.027
Echinococcus granulosus histone acetyltransferase KAT2B 0.0051 0.073 0.0219
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.078 0.2317
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0069 0.1193 0.1888
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.078 0.2317
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.1193 0.0708
Echinococcus multilocularis caspase 0.0141 0.3064 0.2682
Brugia malayi hypoxia-induced factor 1 0.0182 0.4119 0.9121
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0124 0.2607 0.22
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.078 0.2317
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0053 0.078 0.1728
Echinococcus granulosus caspase 0.0141 0.3064 0.2682
Loa Loa (eye worm) hypoxia-induced factor 1 0.0182 0.4119 0.9121
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.1298 1
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0051 0.073 0.1802
Brugia malayi Cytochrome P450 family protein 0.0036 0.0324 0.0717
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.1298 0.0819
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.2607 0.6062
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.2607 0.6062
Schistosoma mansoni hypothetical protein 0.005 0.0685 0.0391
Loa Loa (eye worm) hypothetical protein 0.006 0.0944 0.2091
Trypanosoma cruzi metacaspase, putative 0.0053 0.078 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0.0553 0.7081
Echinococcus multilocularis tumor protein p63 0.0408 1 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.2607 0.6062
Trypanosoma brucei metacaspase MCA2 0.0053 0.078 1
Trypanosoma cruzi metacaspase, putative 0.0053 0.078 1
Plasmodium falciparum metacaspase 1 0.0053 0.078 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0685 0.1517
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0.0553 0.7081
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0045 0.0553 0.0032
Brugia malayi bHLH-PAS transcription factor 0.0043 0.0522 0.1156
Giardia lamblia Histone acetyltransferase GCN5 0.0047 0.0618 1
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0045 0.0553 0.0032
Loa Loa (eye worm) hypothetical protein 0.0082 0.1536 0.3402
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0124 0.2607 0.22
Echinococcus multilocularis ubiquitin specific protease 41 0.0045 0.0553 0.0032
Plasmodium vivax metacaspase 1, putative 0.0053 0.078 1
Echinococcus multilocularis caspase 8 0.0053 0.078 0.0273
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1298 1
Trypanosoma brucei Metacaspase-4 0.0053 0.078 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.078 0.1728
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.078 0.2317
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.1298 0.0819
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.078 0.2317
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0069 0.1193 0.9189
Trypanosoma cruzi metacaspase 5, putative 0.0053 0.078 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1298 0.2199
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.078 0.2317
Trypanosoma cruzi metacaspase, putative 0.0053 0.078 1
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.1298 0.3026
Echinococcus granulosus ubiquitin specific protease 41 0.0045 0.0553 0.0032
Entamoeba histolytica acetyltransferase, GNAT family 0.0047 0.0618 1
Echinococcus granulosus caspase 3 0.0088 0.1675 0.1216
Loa Loa (eye worm) cytochrome P450 family protein 0.0036 0.0324 0.0717
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1298 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0082 0.1536 0.2901
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.078 0.2317
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.078 0.2317
Echinococcus multilocularis caspase 3 0.0088 0.1675 0.1216
Trypanosoma cruzi metacaspase, putative 0.0053 0.078 1
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0069 0.1193 0.2641
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0082 0.1536 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0082 0.1536 0.2901
Echinococcus granulosus apoptotic protease activating factor 1 0.005 0.0685 0.0172
Echinococcus multilocularis apoptotic protease activating factor 1 0.005 0.0685 0.0172
Plasmodium vivax hypothetical protein, conserved 0.0053 0.078 1
Trypanosoma cruzi metacaspase 5, putative 0.0053 0.078 1
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0141 0.3064 0.2682
Loa Loa (eye worm) hypothetical protein 0.0103 0.2074 0.4593
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0053 0.078 0.0672
Echinococcus granulosus caspase 8 0.0053 0.078 0.0273

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) 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) = 7.943282347 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) = 12.58925412 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) = 12.58925412 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
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 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 (functional) = 3.9811 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 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ] ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) ChEMBL. No reference
Potency (ADMET) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 12.5893 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) = 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) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (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.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.