Detailed information for compound 1332438

Basic information

Technical information
  • TDR Targets ID: 1332438
  • Name: 8-[(4-fluorophenyl)methyl]-2-piperazin-1-ylpt eridin-7-one
  • MW: 340.355 | Formula: C17H17FN6O
  • H donors: 1 H acceptors: 3 LogP: 0.9 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)Cn1c(=O)cnc2c1nc(nc2)N1CCNCC1
  • InChi: 1S/C17H17FN6O/c18-13-3-1-12(2-4-13)11-24-15(25)10-20-14-9-21-17(22-16(14)24)23-7-5-19-6-8-23/h1-4,9-10,19H,5-8,11H2
  • InChiKey: CKVCAZSMAZFAHT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 8-[(4-fluorophenyl)methyl]-2-piperazin-1-yl-pteridin-7-one
  • 8-[(4-fluorophenyl)methyl]-2-(1-piperazinyl)-7-pteridinone
  • 8-(4-fluorobenzyl)-2-piperazin-1-yl-pteridin-7-one
  • NCGC00011638
  • PCOP-558141

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 cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL No references
Homo sapiens caspase 1, apoptosis-related cysteine peptidase Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family 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
Leishmania braziliensis 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma japonicum ko:K00022 3-hydroxyacyl-CoA dehydrogenase [EC1.1.1.35], putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Cryptosporidium hominis scully CG7113-PA Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 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
Cryptosporidium parvum scully CG7113-PA, putative Get druggable targets OG5_129031 All targets in OG5_129031
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Trypanosoma congolense cytochrome P450, putative 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
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 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
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase Get druggable targets OG5_129031 All targets in OG5_129031
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 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 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
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
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania donovani cytochrome p450-like protein 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
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 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Echinococcus granulosus caspase 8 caspase 1, apoptosis-related cysteine peptidase 383 aa 312 aa 26.6 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.021 0.1084 0.1084
Plasmodium vivax hypothetical protein, conserved 0.0021 0.0026 0.003
Brugia malayi hypothetical protein 0.005 0.0185 0.021
Brugia malayi Fatty acid desaturase family protein 0.021 0.1084 0.1229
Brugia malayi Delta5 fatty acid desaturase 0.021 0.1084 0.1229
Trypanosoma cruzi fatty acid desaturase, putative 0.021 0.1084 0.1084
Loa Loa (eye worm) hypothetical protein 0.005 0.0185 0.021
Leishmania major fatty-acid desaturase, putative 0.1803 1 1
Schistosoma mansoni fatty acid desaturase 0.021 0.1084 1
Leishmania major fatty acid desaturase, putative 0.021 0.1084 0.1084
Trypanosoma brucei fatty acid desaturase, putative 0.1803 1 1
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.021 0.1084 1
Echinococcus granulosus apoptotic protease activating factor 1 0.005 0.0185 0.171
Echinococcus multilocularis geminin 0.0178 0.0906 0.8356
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0108 0.0122
Trypanosoma brucei metacaspase 5, putative 0.0021 0.0026 0.0026
Trypanosoma brucei cytochrome P450, putative 0.0023 0.0038 0.0038
Brugia malayi acyl-CoA desaturase 0.1593 0.8823 1
Schistosoma mansoni hypothetical protein 0.0036 0.0108 0.0994
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0021 0.0026 0.003
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.021 0.1084 1
Trypanosoma cruzi fatty acid desaturase, putative 0.1803 1 1
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.1593 0.8823 1
Onchocerca volvulus 0.1803 1 1
Schistosoma mansoni hypothetical protein 0.0178 0.0906 0.8356
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.0026 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0038 0.0043
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0021 0.0026 0.5
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0021 0.0026 0.0244
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.0038 0.0038
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0021 0.0026 0.0244
Schistosoma mansoni caspase-3 (C14 family) 0.0021 0.0026 0.0244
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.021 0.1084 1
Trypanosoma brucei delta-4 fatty acid desaturase 0.021 0.1084 0.1084
Brugia malayi hypothetical protein 0.0038 0.0119 0.0135
Trypanosoma brucei metacaspase MCA2 0.0021 0.0026 0.0026
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.021 0.1084 1
Loa Loa (eye worm) acyl-CoA desaturase 0.1593 0.8823 1
Echinococcus multilocularis Fatty acid desaturase, type 1 0.021 0.1084 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0021 0.0026 0.5
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.021 0.1084 1
Schistosoma mansoni hypothetical protein 0.005 0.0185 0.171
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0021 0.0026 0.5
Echinococcus multilocularis caspase 8 0.0021 0.0026 0.0244
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0069 0.0295 0.0334
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.021 0.1084 0.1084
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.021 0.1084 0.1084
Onchocerca volvulus 0.1803 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.0026 0.5
Schistosoma mansoni caspase-7 (C14 family) 0.0071 0.0305 0.2814
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.021 0.1084 0.1084
Trypanosoma cruzi metacaspase, putative 0.0021 0.0026 0.0026
Trypanosoma brucei sphingolipid delta 4 desaturase, putative 0.021 0.1084 0.1084
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.021 0.1084 1
Trypanosoma brucei cytochrome b5-dependent oleate desaturase 0.021 0.1084 0.1084
Loa Loa (eye worm) MH2 domain-containing protein 0.0126 0.0611 0.0692
Brugia malayi Cell death protein 3 precursor 0.0071 0.0305 0.0346
Mycobacterium ulcerans hypothetical protein 0.021 0.1084 1
Mycobacterium ulcerans hypothetical protein 0.021 0.1084 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0021 0.0026 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.021 0.1084 0.1084
Brugia malayi hypothetical protein 0.0017 0.0003 0.0003
Loa Loa (eye worm) FAT-3 protein 0.021 0.1084 0.1229
Leishmania major cytochrome p450-like protein 0.0023 0.0038 0.0038
Brugia malayi MH2 domain containing protein 0.0126 0.0611 0.0692
Loa Loa (eye worm) transcription factor SMAD2 0.0126 0.0611 0.0692
Echinococcus granulosus geminin 0.0178 0.0906 0.8356
Leishmania major delta-12 fatty acid desaturase 0.021 0.1084 0.1084
Trypanosoma cruzi metacaspase, putative 0.0021 0.0026 0.0026
Trypanosoma brucei Metacaspase-4 0.0021 0.0026 0.0026
Trypanosoma cruzi fatty acid desaturase, putative 0.1593 0.8823 0.8823
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0021 0.0026 0.5
Leishmania major metacaspase, putative 0.0021 0.0026 0.0026
Loa Loa (eye worm) hypothetical protein 0.0036 0.0108 0.0122
Brugia malayi Cytochrome P450 family protein 0.0023 0.0038 0.0043
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.021 0.1084 1
Onchocerca volvulus Cell death protein 3 homolog 0.0071 0.0305 0.0122
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.0295 0.2718
Plasmodium vivax metacaspase 1, putative 0.0021 0.0026 0.003
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.0038 0.0038
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0021 0.0026 0.0244
Onchocerca volvulus 0.021 0.1084 0.0916
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.0119 0.1097
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0069 0.0295 0.2718
Loa Loa (eye worm) CYP4Cod1 0.0023 0.0038 0.0043
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0038 0.0043
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.021 0.1084 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0201 0.0228
Echinococcus granulosus caspase 2 0.0071 0.0305 0.2814
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0021 0.0026 0.0244
Trypanosoma brucei metacaspase MCA3 0.0021 0.0026 0.0026
Trypanosoma cruzi metacaspase, putative 0.0021 0.0026 0.0026
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0055 0.0055
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0069 0.0295 0.0295
Entamoeba histolytica hypothetical protein 0.0038 0.0119 0.5
Schistosoma mansoni caspase-7 (C14 family) 0.0021 0.0026 0.0244
Loa Loa (eye worm) fatty acid desaturase 0.021 0.1084 0.1229
Trypanosoma brucei metacaspase 0.0021 0.0026 0.0026
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.021 0.1084 0.1084
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0055 0.0512
Trypanosoma cruzi cytochrome b5-dependent oleate desaturase 0.021 0.1084 0.1084
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0055 0.0063
Brugia malayi Fatty acid desaturase family protein 0.021 0.1084 0.1229
Loa Loa (eye worm) hypothetical protein 0.0021 0.0026 0.003
Leishmania major delta-4 fatty acid desaturase 0.021 0.1084 0.1084
Echinococcus multilocularis caspase 2 0.0071 0.0305 0.2814
Loa Loa (eye worm) hypothetical protein 0.0052 0.0201 0.0228
Trypanosoma cruzi sphingolipid delta 4 desaturase, putative 0.021 0.1084 0.1084
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.0026 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0055 0.0055
Echinococcus multilocularis caspase 0.0021 0.0026 0.0244
Leishmania major delta-6 fatty acid desaturase 0.021 0.1084 0.1084
Loa Loa (eye worm) hypothetical protein 0.0071 0.0305 0.0346
Loa Loa (eye worm) hypothetical protein 0.021 0.1084 0.1229
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.0119 0.1097
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.021 0.1084 0.1084
Plasmodium falciparum stearoyl-CoA desaturase 0.1593 0.8823 1
Brugia malayi Cytochrome P450 family protein 0.0036 0.0108 0.0122
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0021 0.0026 0.5
Loa Loa (eye worm) fatty acid desaturase 0.021 0.1084 0.1229
Loa Loa (eye worm) cytochrome P450 family protein 0.0036 0.0108 0.0122
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0069 0.0295 0.2455
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.0026 0.5
Echinococcus granulosus caspase 8 0.0021 0.0026 0.0244
Entamoeba histolytica hypothetical protein 0.0038 0.0119 0.5
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0069 0.0295 0.2455
Mycobacterium tuberculosis Probable conserved membrane protein 0.021 0.1084 1
Trypanosoma cruzi metacaspase, putative 0.0021 0.0026 0.0026
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0021 0.0026 0.5
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.021 0.1084 1
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0021 0.0026 0.0244
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0055 0.0063
Trypanosoma cruzi metacaspase 5, putative 0.0021 0.0026 0.0026
Leishmania major delta-5 fatty acid desaturase 0.021 0.1084 0.1084
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0201 0.0228
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.0295 0.2718
Echinococcus granulosus caspase 0.0021 0.0026 0.0244
Mycobacterium ulcerans electron transfer protein FdxB 0.021 0.1084 1
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.0026 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.0055 0.0063
Leishmania major hypothetical protein, conserved 0.0027 0.0055 0.0055
Plasmodium falciparum metacaspase-like protein 0.0021 0.0026 0.003
Trypanosoma cruzi fatty acid desaturase, putative 0.1593 0.8823 0.8823
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0021 0.0026 0.5
Brugia malayi Cytochrome P450 family protein 0.0023 0.0038 0.0043
Loa Loa (eye worm) hypothetical protein 0.0318 0.1688 0.1914
Trypanosoma cruzi metacaspase 5, putative 0.0021 0.0026 0.0026
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0021 0.0026 0.5
Trypanosoma brucei delta-6 fatty acid desaturase, putative 0.021 0.1084 0.1084
Schistosoma mansoni hypothetical protein 0.0038 0.0119 0.1097
Brugia malayi hypothetical protein 0.0027 0.0055 0.0063
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0201 0.0228
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0065 0.0269 0.0304
Entamoeba histolytica hypothetical protein 0.0038 0.0119 0.5
Brugia malayi hypothetical protein 0.0318 0.1688 0.1914
Echinococcus multilocularis apoptotic protease activating factor 1 0.005 0.0185 0.171
Schistosoma mansoni hypothetical protein 0.0178 0.0906 0.8356
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0055 0.0063
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.021 0.1084 1
Echinococcus granulosus Fatty acid desaturase type 1 0.021 0.1084 1
Entamoeba histolytica hypothetical protein 0.0038 0.0119 0.5
Onchocerca volvulus 0.0318 0.1688 0.1531
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.0119 0.1097
Plasmodium falciparum metacaspase 1 0.0021 0.0026 0.003
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0069 0.0295 0.2718
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.0026 0.5
Leishmania major fatty acid desaturase, putative 0.021 0.1084 0.1084
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0021 0.0026 0.0244
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0055 0.0055

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) = 7.943282347 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) = 15.84893192 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) = 19.95262315 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) = 1000000 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
Potency (ADMET) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 7.9433 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) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (ADMET) = 19.9526 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 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

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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