Detailed information for compound 1082732

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 474.962 | Formula: C25H19ClN4O2S
  • H donors: 1 H acceptors: 3 LogP: 5.37 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)c1sc(cc1O[C@@H](c1ccccc1Cl)C)n1cnc2c1ccc(c2)c1ccncc1
  • InChi: 1S/C25H19ClN4O2S/c1-15(18-4-2-3-5-19(18)26)32-22-13-23(33-24(22)25(27)31)30-14-29-20-12-17(6-7-21(20)30)16-8-10-28-11-9-16/h2-15H,1H3,(H2,27,31)/t15-/m1/s1
  • InChiKey: RTDGHNXXZKSIDE-OAHLLOKOSA-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 cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL References
Homo sapiens polo-like kinase 3 Starlite/ChEMBL References
Homo sapiens polo-like kinase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Echinococcus granulosus serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi Cytochrome P450 family 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
Loa Loa (eye worm) PLK/PLK1 protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Onchocerca volvulus Serine\/threonine kinase homolog Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei polo-like protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania mexicana protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum ko:K06631 polo-like kinase 1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei gambiense polo-like protein kinase,protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania major 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
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Giardia lamblia Kinase, PLK Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi serine/threonine-protein kinase plk-2 Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi cytochrome P450, putative 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
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Entamoeba histolytica serine/threonine protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans cytochrome P450 556 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
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
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
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Serine/threonine-protein kinase PLK1, putative Get druggable targets OG5_127396 All targets in OG5_127396
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Papain family cysteine protease containing protein 0.0018 0.0046 0.0072
Echinococcus granulosus cathepsin l1 0.0018 0.0046 0.0046
Brugia malayi cytoplasmic intermediate filament protein 0.0016 0.0016 0.0025
Schistosoma mansoni tar DNA-binding protein 0.0203 0.2544 0.2544
Echinococcus multilocularis smad 0.0033 0.0249 0.0249
Echinococcus granulosus lamin 0.003 0.0204 0.0204
Echinococcus multilocularis cathepsin L cysteine protease 0.0018 0.0046 0.0046
Loa Loa (eye worm) MH1 domain-containing protein 0.0033 0.0249 0.0389
Echinococcus multilocularis cysteine protease 0.0018 0.0046 0.0046
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0203 0.2544 0.3965
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0033 0.0249 0.0249
Brugia malayi MH2 domain containing protein 0.0489 0.6414 1
Brugia malayi MH1 domain containing protein 0.0033 0.0249 0.0389
Echinococcus multilocularis tar DNA binding protein 0.0203 0.2544 0.2544
Loa Loa (eye worm) RNA binding protein 0.0203 0.2544 0.3965
Echinococcus granulosus mothers against decapentaplegic 5 0.0033 0.0249 0.0249
Schistosoma mansoni microtubule-associated protein tau 0.0754 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0228 0.2885 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.0033 0.0249 0.0249
Onchocerca volvulus 0.0018 0.0046 0.016
Schistosoma mansoni hypothetical protein 0.0031 0.0213 0.0213
Schistosoma mansoni lamin 0.003 0.0204 0.0204
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0213 0.0213
Loa Loa (eye worm) cytochrome P450 family protein 0.0032 0.0226 0.0352
Schistosoma mansoni tar DNA-binding protein 0.0203 0.2544 0.2544
Trypanosoma cruzi cytochrome P450, putative 0.0019 0.0057 0.004
Echinococcus multilocularis mothers against decapentaplegic 5 0.0033 0.0249 0.0249
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0097 0.1109 0.1729
Echinococcus granulosus intermediate filament protein 0.003 0.0204 0.0204
Schistosoma mansoni intermediate filament proteins 0.003 0.0204 0.0204
Schistosoma mansoni hypothetical protein 0.0031 0.0213 0.0213
Loa Loa (eye worm) hypothetical protein 0.0018 0.0048 0.0075
Plasmodium vivax vivapain-2 0.0018 0.0046 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0213 0.0213
Brugia malayi MH2 domain containing protein 0.0033 0.0249 0.0389
Brugia malayi MH1 domain containing protein 0.0033 0.0249 0.0389
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.007 0.0742 0.242
Leishmania major cathepsin L-like protease 0.007 0.0742 0.245
Loa Loa (eye worm) CYP4Cod1 0.0019 0.0057 0.0089
Echinococcus multilocularis lamin dm0 0.003 0.0204 0.0204
Brugia malayi MH2 domain containing protein 0.0033 0.0249 0.0389
Echinococcus multilocularis musashi 0.003 0.0204 0.0204
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0213 0.0332
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.007 0.0742 0.242
Schistosoma mansoni smad1 5 8 and 0.0033 0.0249 0.0249
Brugia malayi serine/threonine-protein kinase plk-2 0.0228 0.2885 0.4498
Loa Loa (eye worm) hypothetical protein 0.0066 0.0694 0.1082
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0064 0.066 0.2162
Brugia malayi Cytochrome P450 family protein 0.0019 0.0057 0.0089
Trichomonas vaginalis CAMK family protein kinase 0.0113 0.1327 0.451
Loa Loa (eye worm) cysteine protease 0.0018 0.0046 0.0072
Echinococcus granulosus cathepsin L cysteine proteinase 0.0018 0.0046 0.0046
Schistosoma mansoni tar DNA-binding protein 0.0203 0.2544 0.2544
Schistosoma mansoni tar DNA-binding protein 0.0203 0.2544 0.2544
Onchocerca volvulus 0.003 0.0204 0.0708
Leishmania major cytochrome p450-like protein 0.0019 0.0057 0.004
Onchocerca volvulus 0.0018 0.0046 0.016
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0033 0.0249 0.0249
Loa Loa (eye worm) hypothetical protein 0.0102 0.118 0.1839
Onchocerca volvulus 0.0018 0.0046 0.016
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 0.0057 0.0089
Onchocerca volvulus Cathepsin L homolog 0.0018 0.0046 0.016
Trichomonas vaginalis CAMK family protein kinase 0.0228 0.2885 1
Onchocerca volvulus 0.0018 0.0046 0.016
Trypanosoma brucei polo-like protein kinase 0.0228 0.2885 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0213 0.0332
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0018 0.0046 0.0046
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0213 0.0213
Onchocerca volvulus Cathepsin F homolog 0.0018 0.0046 0.016
Echinococcus granulosus tar DNA binding protein 0.0203 0.2544 0.2544
Leishmania major cathepsin L-like protease 0.007 0.0742 0.245
Onchocerca volvulus 0.0018 0.0046 0.016
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0018 0.0046 0.0046
Schistosoma mansoni smad1 5 8 and 0.0033 0.0249 0.0249
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.007 0.0742 0.242
Brugia malayi intermediate filament protein 0.003 0.0204 0.0318
Schistosoma mansoni kinase 0.0116 0.1367 0.1367
Schistosoma mansoni smad 0.0033 0.0249 0.0249
Onchocerca volvulus 0.0018 0.0046 0.016
Schistosoma mansoni tar DNA-binding protein 0.0203 0.2544 0.2544
Echinococcus multilocularis cathepsin L cysteine protease 0.0018 0.0046 0.0046
Echinococcus granulosus lamin dm0 0.003 0.0204 0.0204
Loa Loa (eye worm) Smad1 0.0033 0.0249 0.0389
Echinococcus multilocularis GPCR, family 2 0.0031 0.0213 0.0213
Echinococcus granulosus GPCR family 2 0.0031 0.0213 0.0213
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.007 0.0742 0.242
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0228 0.2885 0.2885
Loa Loa (eye worm) nuclear factor I 0.0018 0.0048 0.0075
Echinococcus multilocularis cysteine protease 0.0018 0.0046 0.0046
Trichomonas vaginalis CAMK family protein kinase 0.0228 0.2885 1
Brugia malayi Cathepsin L-like precursor 0.0018 0.0046 0.0072
Trypanosoma cruzi cruzipain precursor, putative 0.007 0.0742 0.245
Onchocerca volvulus 0.0102 0.118 0.4088
Brugia malayi Cytochrome P450 family protein 0.0032 0.0226 0.0352
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.007 0.0742 0.242
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.007 0.0742 0.242
Brugia malayi MH1 domain containing protein 0.0018 0.0048 0.0075
Schistosoma mansoni cathepsin F (C01 family) 0.0018 0.0046 0.0046
Trypanosoma cruzi cysteine peptidase, putative 0.007 0.0742 0.245
Loa Loa (eye worm) MH2 domain-containing protein 0.0489 0.6414 1
Loa Loa (eye worm) TAR-binding protein 0.0203 0.2544 0.3965
Brugia malayi Cathepsin L-like precursor 0.0018 0.0046 0.0072
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0018 0.0046 0.5
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0018 0.0046 0.0072
Trypanosoma cruzi cytochrome P450, putative 0.0019 0.0057 0.004
Loa Loa (eye worm) hypothetical protein 0.0097 0.1109 0.1729
Schistosoma mansoni smad1 5 8 and 0.0033 0.0249 0.0249
Schistosoma mansoni lamin 0.003 0.0204 0.0204
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.007 0.0742 0.242
Brugia malayi Cathepsin L-like precursor 0.0018 0.0046 0.0072
Schistosoma mansoni hypothetical protein 0.0031 0.0213 0.0213
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0016 0.0016 0.0025
Onchocerca volvulus Serine\/threonine kinase homolog 0.0228 0.2885 1
Schistosoma mansoni cellular tumor antigen P53 0.0102 0.118 0.118
Echinococcus granulosus tumor protein p63 0.0697 0.9234 0.9234
Brugia malayi RNA binding protein 0.0203 0.2544 0.3965
Entamoeba histolytica serine/threonine protein kinase, putative 0.0228 0.2885 1
Schistosoma mansoni hypothetical protein 0.0066 0.0694 0.0694
Brugia malayi Cathepsin L-like precursor 0.0018 0.0046 0.0072
Brugia malayi RNA recognition motif domain containing protein 0.0203 0.2544 0.3965
Echinococcus granulosus cathepsin l cysteine peptidase 0.0018 0.0046 0.0046
Trichomonas vaginalis CAMK family protein kinase 0.0228 0.2885 1
Schistosoma mansoni cathepsin F (C01 family) 0.0018 0.0046 0.0046
Loa Loa (eye worm) fibroinase 0.0018 0.0046 0.0072
Echinococcus multilocularis microtubule associated protein 2 0.0754 1 1
Onchocerca volvulus Cathepsin L homolog 0.0018 0.0046 0.016
Loa Loa (eye worm) hypothetical protein 0.003 0.0204 0.0318
Loa Loa (eye worm) transcription factor SMAD2 0.0489 0.6414 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.007 0.0742 0.242
Schistosoma mansoni hypothetical protein 0.0031 0.0213 0.0213
Loa Loa (eye worm) MH2 domain-containing protein 0.0033 0.0249 0.0389
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.007 0.0742 0.242
Plasmodium vivax vivapain-2 0.0018 0.0046 0.5
Brugia malayi Cathepsin L-like precursor 0.0018 0.0046 0.0072
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0019 0.0057 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.007 0.0742 0.242
Onchocerca volvulus 0.0018 0.0046 0.016
Trichomonas vaginalis CAMK family protein kinase 0.0228 0.2885 1
Loa Loa (eye worm) ctsf protein 0.0018 0.0046 0.0072
Echinococcus multilocularis lamin 0.003 0.0204 0.0204
Brugia malayi TAR-binding protein 0.0203 0.2544 0.3965
Brugia malayi MH1 domain containing protein 0.0018 0.0048 0.0075
Loa Loa (eye worm) hypothetical protein 0.0031 0.0213 0.0332
Trypanosoma cruzi cysteine peptidase, putative 0.007 0.0742 0.245
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 0.0057 0.0089
Trypanosoma cruzi cysteine peptidase, putative 0.007 0.0742 0.245
Leishmania major cathepsin L-like protease 0.007 0.0742 0.245
Loa Loa (eye worm) hypothetical protein 0.0029 0.0197 0.0307
Brugia malayi Calcitonin receptor-like protein seb-1 0.0097 0.1109 0.1729
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.0204 0.0318
Brugia malayi Cathepsin L-like precursor 0.0018 0.0046 0.0072
Schistosoma mansoni serine/threonine protein kinase 0.0228 0.2885 0.2885
Echinococcus multilocularis tumor protein p63 0.0697 0.9234 0.9234
Trichomonas vaginalis CAMK family protein kinase 0.0228 0.2885 1
Onchocerca volvulus 0.003 0.0204 0.0708
Trypanosoma cruzi polo-like protein kinase, putative 0.0228 0.2885 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0228 0.2885 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0213 0.0332
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0018 0.0046 0.0072
Loa Loa (eye worm) intermediate filament protein 0.003 0.0204 0.0318
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.0204 0.0318
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0228 0.2885 0.4498
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0097 0.1109 0.1729
Trichomonas vaginalis CAMK family protein kinase 0.0113 0.1327 0.451
Schistosoma mansoni Smad4 0.0033 0.0249 0.0249
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.007 0.0742 0.242
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0213 0.0213
Echinococcus granulosus Smad4 0.0033 0.0249 0.0249
Brugia malayi Smad1 0.0033 0.0249 0.0389
Echinococcus granulosus smad 0.0033 0.0249 0.0249
Toxoplasma gondii cathepsin CPL 0.0018 0.0046 0.5
Giardia lamblia Kinase, PLK 0.0228 0.2885 0.5
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0228 0.2885 1
Echinococcus multilocularis Smad4 0.0033 0.0249 0.0249
Brugia malayi Cytochrome P450 family protein 0.0019 0.0057 0.0089
Loa Loa (eye worm) hypothetical protein 0.0018 0.0046 0.0072
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0228 0.2885 0.2885
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0018 0.0046 0.5
Trypanosoma cruzi major cysteine proteinase, putative 0.0055 0.054 0.1739
Trichomonas vaginalis CAMK family protein kinase 0.0228 0.2885 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0018 0.0046 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0066 0.0694 0.1082

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 70 ml/min.kg Clearance in iv dosed mouse ChEMBL. 20594842
IC50 (binding) = 1 nM Inhibition of PLK1 by SPA assay ChEMBL. 20594842
IC50 (binding) = 10 nM Inhibition of full lungth PLK3 by SPA assay ChEMBL. 20594842
IC50 (functional) = 53 nM Cytotoxicity against human HCT116 cells after 72 hrs by methylene blue assay ChEMBL. 20594842
IC50 (ADMET) = 0.1 uM Inhibition of human recombinant CYP2C9 using 7-{3-(4-phenylpiperazin-1-ylmethyl)benzyl}resorufin as substrate by fluorescence plate reader ChEMBL. 20594842
IC50 (ADMET) < 0.1 uM Inhibition of human recombinant CYP3A4 using 7-{3-(4-phenylpiperazin-1-ylmethyl)benzyl}resorufin as substrate by fluorescence plate reader ChEMBL. 20594842

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 20594842

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

1 literature reference was collected for this gene.

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