Detailed information for compound 1323048

Basic information

Technical information
  • TDR Targets ID: 1323048
  • Name: methyl (Z,5R,6S,7Z)-7-[(1S)-1-[1-[(2S)-1-hydr oxy-3-phenylpropan-2-yl]triazol-4-yl]ethoxy]i mino-5-methyl-6-[(4-methylphenyl)sulfonylamin o]hept-3-enoate
  • MW: 583.699 | Formula: C29H37N5O6S
  • H donors: 2 H acceptors: 6 LogP: 3.43 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@@H](n1nnc(c1)[C@@H](O/N=C\[C@H]([C@@H](/C=C\CC(=O)OC)C)NS(=O)(=O)c1ccc(cc1)C)C)Cc1ccccc1
  • InChi: 1S/C29H37N5O6S/c1-21-13-15-26(16-14-21)41(37,38)32-27(22(2)9-8-12-29(36)39-4)18-30-40-23(3)28-19-34(33-31-28)25(20-35)17-24-10-6-5-7-11-24/h5-11,13-16,18-19,22-23,25,27,32,35H,12,17,20H2,1-4H3/b9-8-,30-18-/t22-,23+,25+,27-/m1/s1
  • InChiKey: ZBXQOJIKFLISLL-LEMIPYGQSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl (Z,5R,6S,7Z)-7-[(1S)-1-[1-[(1S)-1-(hydroxymethyl)-2-phenyl-ethyl]triazol-4-yl]ethoxy]imino-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate
  • (Z,5R,6S,7Z)-7-[(1S)-1-[1-[(1S)-1-(hydroxymethyl)-2-phenylethyl]-4-triazolyl]ethoxy]imino-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoic acid methyl ester
  • (Z,5R,6S,7Z)-7-[(1S)-1-[1-[(1S)-1-(benzyl)-2-hydroxy-ethyl]triazol-4-yl]ethoxy]imino-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoic acid methyl ester
  • methyl (Z,5R,6S,7Z)-7-[(1S)-1-[1-[(2S)-1-hydroxy-3-phenyl-propan-2-yl]-1,2,3-triazol-4-yl]ethoxy]imino-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense cytochrome P450, putative 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
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi Cytochrome P450 family 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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) cytochrome P450 family protein 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
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
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_126582 All targets in OG5_126582
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 exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
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 DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
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
Echinococcus granulosus cathepsin l1 0.005 0.0399 0.1103
Brugia malayi Calcitonin receptor-like protein seb-1 0.0855 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0082 0.0082
Brugia malayi Cathepsin L-like precursor 0.0034 0.0202 0.0202
Onchocerca volvulus Cathepsin L homolog 0.005 0.0399 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.005 0.0399 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.005 0.0399 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.005 0.0399 1
Giardia lamblia Dipeptidyl-peptidase I precursor 0.0437 0.5008 1
Entamoeba histolytica cysteine protease, putative 0.0026 0.011 0.1123
Plasmodium vivax vivapain-3 0.0026 0.011 0.022
Leishmania major cathepsin L-like protease 0.005 0.0399 0.5401
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.005 0.0399 0.1086
Brugia malayi latrophilin 2 splice variant baaae 0.0585 0.6774 0.6774
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0073 0.184
Schistosoma mansoni hypothetical protein 0.0585 0.6774 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0073 0.184
Plasmodium vivax dipeptidyl aminopeptidase 3, putative 0.0171 0.1846 0.3686
Toxoplasma gondii cathepsin CPL 0.005 0.0399 0.0661
Leishmania major cathepsin L-like protease 0.005 0.0399 0.5401
Schistosoma mansoni cathepsin F (C01 family) 0.005 0.0399 0.059
Echinococcus granulosus GPCR family 2 0.0271 0.3029 1
Leishmania major cathepsin L-like protease 0.005 0.0399 0.5401
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0039 0.0264 0.0634
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.005 0.0399 1
Brugia malayi Cathepsin L-like precursor 0.005 0.0399 0.0399
Echinococcus granulosus cathepsin l1 0.0034 0.0202 0.0435
Entamoeba histolytica cysteine protease, putative 0.0026 0.011 0.1123
Onchocerca volvulus 0.005 0.0399 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.005 0.0399 1
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.0082 0.2046
Loa Loa (eye worm) latrophilin receptor protein 2 0.0271 0.3029 0.3029
Trypanosoma cruzi cysteine peptidase, putative 0.005 0.0399 1
Echinococcus multilocularis cathepsin L cysteine protease 0.005 0.0399 0.1103
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0073 0.5
Leishmania major cathepsin L-like protease 0.005 0.0399 0.5401
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0271 0.3029 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0026 0.011 0.0163
Leishmania major cysteine peptidase A (CPA) 0.005 0.0399 0.5401
Schistosoma mansoni ap endonuclease 0.0023 0.0073 0.0109
Leishmania major cathepsin L-like protease 0.005 0.0399 0.5401
Schistosoma mansoni hypothetical protein 0.0271 0.3029 0.4472
Schistosoma mansoni voltage-gated potassium channel 0.0045 0.0341 0.0504
Brugia malayi Papain family cysteine protease containing protein 0.0026 0.011 0.011
Echinococcus granulosus cysteine protease 0.0026 0.011 0.0124
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0026 0.011 0.0163
Toxoplasma gondii preprocathepsin c precursor, putative 0.0437 0.5008 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0677 1
Schistosoma mansoni cathepsin F (C01 family) 0.0034 0.0202 0.0298
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.005 0.0399 0.1086
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0073 0.0147
Echinococcus multilocularis GPCR, family 2 0.0271 0.3029 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.005 0.0399 0.0661
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0677 1
Trypanosoma cruzi cysteine proteinase, putative 0.0026 0.011 0.2757
Onchocerca volvulus 0.005 0.0399 1
Entamoeba histolytica cysteine protease, putative 0.0026 0.011 0.1123
Trypanosoma brucei cytochrome P450, putative 0.0023 0.0082 0.0252
Trypanosoma cruzi cysteine peptidase, putative 0.005 0.0399 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0026 0.011 0.0163
Entamoeba histolytica cysteine proteinase, putative 0.0034 0.0202 0.3948
Schistosoma mansoni hypothetical protein 0.0271 0.3029 0.4472
Echinococcus multilocularis cathepsin l cysteine peptidase 0.005 0.0399 0.1103
Echinococcus multilocularis cysteine protease 0.005 0.0399 0.1103
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0041 0.0296 0.0296
Schistosoma mansoni hypothetical protein 0.0271 0.3029 0.4472
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0677 0.2041
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0271 0.3029 1
Echinococcus multilocularis cathepsin L cysteine protease 0.005 0.0399 0.1103
Onchocerca volvulus 0.005 0.0399 1
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.0082 0.2046
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0034 0.0202 0.0429
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.005 0.0399 0.1086
Schistosoma mansoni voltage-gated potassium channel 0.0045 0.0341 0.0504
Loa Loa (eye worm) hypothetical protein 0.005 0.0399 0.0399
Brugia malayi Cathepsin L-like precursor 0.0034 0.0202 0.0202
Schistosoma mansoni hypothetical protein 0.0271 0.3029 0.4472
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0026 0.011 0.1123
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0073 0.5
Entamoeba histolytica cysteine protease, putative 0.0026 0.011 0.1123
Loa Loa (eye worm) papain family cysteine protease containing protein 0.005 0.0399 0.0399
Entamoeba histolytica cysteine protease, putative 0.0026 0.011 0.1123
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0677 0.0999
Plasmodium vivax unspecified product 0.0026 0.011 0.022
Giardia lamblia Dipeptidyl-peptidase I precursor 0.0171 0.1846 0.3592
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0041 0.0296 0.0296
Entamoeba histolytica cysteine proteinase, putative 0.005 0.0399 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.005 0.0399 0.1086
Brugia malayi cathepsin L-like precursor 0.0034 0.0202 0.0202
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.005 0.0399 0.1086
Entamoeba histolytica cysteine proteinase, putative 0.005 0.0399 1
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.0437 0.5008 0.7393
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0271 0.3029 1
Onchocerca volvulus Cathepsin L homolog 0.005 0.0399 1
Trypanosoma cruzi cysteine peptidase, putative 0.0026 0.011 0.2757
Brugia malayi Cathepsin L-like precursor 0.005 0.0399 0.0399
Echinococcus multilocularis cathepsin l cysteine peptidase 0.005 0.0399 0.1103
Entamoeba histolytica cysteine proteinase, putative 0.0026 0.011 0.1123
Brugia malayi Cytochrome P450 family protein 0.0023 0.0082 0.0082
Echinococcus granulosus cathepsin L 0.0026 0.011 0.0124
Entamoeba histolytica cysteine protease, putative 0.0026 0.011 0.1123
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0677 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0039 0.0264 0.0634
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0073 0.0073
Entamoeba histolytica cysteine protease, putative 0.0026 0.011 0.1123
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0677 1
Brugia malayi Cytochrome P450 family protein 0.0036 0.023 0.023
Leishmania major cathepsin L-like protease 0.005 0.0399 0.5401
Loa Loa (eye worm) hypothetical protein 0.0271 0.3029 0.3029
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.005 0.0399 0.1086
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.005 0.0399 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0034 0.0202 0.0429
Brugia malayi Cytochrome P450 family protein 0.0023 0.0082 0.0082
Onchocerca volvulus 0.005 0.0399 1
Echinococcus multilocularis cysteine protease 0.005 0.0399 0.1103
Onchocerca volvulus 0.005 0.0399 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.005 0.0399 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.005 0.0399 0.1086
Toxoplasma gondii cathepsin CPC1 0.0437 0.5008 1
Toxoplasma gondii cathepsin CPC2 0.0171 0.1846 0.3592
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.005 0.0399 0.1086
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.005 0.0399 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0271 0.3029 0.3029
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.005 0.0399 0.1086
Loa Loa (eye worm) hypothetical protein 0.0855 1 1
Onchocerca volvulus 0.005 0.0399 1
Plasmodium vivax vivapain-2 0.005 0.0399 0.0798
Onchocerca volvulus 0.005 0.0399 1
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0677 0.1223
Brugia malayi Cathepsin L-like precursor 0.005 0.0399 0.0399
Entamoeba histolytica cysteine proteinase, putative 0.0026 0.011 0.1123
Entamoeba histolytica cysteine protease, putative 0.0026 0.011 0.1123
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.005 0.0399 0.1086
Brugia malayi Cathepsin L-like precursor 0.005 0.0399 0.0399
Entamoeba histolytica cysteine protease, putative 0.0026 0.011 0.1123
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0677 0.2041
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.005 0.0399 0.1086
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.005 0.0399 0.1086
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.0437 0.5008 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0082 0.0082
Entamoeba histolytica cysteine protease, putative 0.0026 0.011 0.1123
Loa Loa (eye worm) cytochrome P450 family protein 0.0036 0.023 0.023
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.005 0.0399 0.1086
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.011 0.0122
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.0437 0.5008 1
Entamoeba histolytica cysteine protease, putative 0.0026 0.011 0.1123
Trypanosoma cruzi cruzipain precursor, putative 0.005 0.0399 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.005 0.0399 0.1086
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.005 0.0399 0.1086
Echinococcus granulosus cathepsin L cysteine proteinase 0.005 0.0399 0.1103
Entamoeba histolytica cysteine proteinase 2 0.0026 0.011 0.1123
Loa Loa (eye worm) hypothetical protein 0.0034 0.0202 0.0202
Trypanosoma cruzi cysteine peptidase, putative 0.005 0.0399 1
Entamoeba histolytica cysteine proteinase, putative 0.0026 0.011 0.1123
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0271 0.3029 1
Entamoeba histolytica cysteine protease, putative 0.0026 0.011 0.1123
Leishmania major cathepsin L-like protease 0.005 0.0399 0.5401
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.005 0.0399 0.1086
Brugia malayi Cathepsin L-like precursor 0.005 0.0399 0.0399
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0274 0.3075 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.005 0.0399 1
Trypanosoma cruzi cysteine peptidase, putative 0.005 0.0399 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.005 0.0399 0.0661
Schistosoma mansoni cathepsin F (C01 family) 0.005 0.0399 0.059
Plasmodium falciparum cysteine proteinase falcipain 2a 0.005 0.0399 0.0661
Brugia malayi Papain family cysteine protease containing protein 0.005 0.0399 0.0399
Loa Loa (eye worm) hypothetical protein 0.0034 0.0202 0.0202
Echinococcus granulosus cathepsin L cysteine protease 0.0026 0.011 0.0124
Leishmania major cathepsin L-like protease 0.005 0.0399 0.5401
Entamoeba histolytica cysteine protease, putative 0.0026 0.011 0.1123
Loa Loa (eye worm) cysteine protease 0.005 0.0399 0.0399
Trypanosoma cruzi cysteine proteinase, putative 0.0026 0.011 0.2757
Trypanosoma cruzi cysteine protease, putative 0.0026 0.011 0.2757
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.005 0.0399 0.1086
Plasmodium falciparum dipeptidyl aminopeptidase 3 0.0171 0.1846 0.3592
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.005 0.0399 0.1086
Brugia malayi Cathepsin L-like cysteine proteinase 0.0034 0.0202 0.0202
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0026 0.011 0.1123
Leishmania major cytochrome p450-like protein 0.0023 0.0082 0.0136
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.011 0.0122
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.005 0.0399 0.1086
Loa Loa (eye worm) hypothetical protein 0.0585 0.6774 0.6774
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0023 0.0082 0.0136
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.005 0.0399 0.0399
Entamoeba histolytica cysteine proteinase 1, putative 0.0026 0.011 0.1123
Plasmodium vivax vivapain-1 0.0026 0.011 0.022
Brugia malayi Cathepsin L-like precursor 0.005 0.0399 0.0399
Loa Loa (eye worm) CYP4Cod1 0.0023 0.0082 0.0082
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0677 0.0999
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.005 0.0399 0.1086
Entamoeba histolytica cysteine protease, putative 0.005 0.0399 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0041 0.0296 0.0753
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.0437 0.5008 1
Schistosoma mansoni ap endonuclease 0.0023 0.0073 0.0109
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0855 1 1
Giardia lamblia Dipeptidyl-peptidase I precursor 0.0171 0.1846 0.3592
Plasmodium falciparum cysteine proteinase falcipain 1 0.0026 0.011 0.0074
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.005 0.0399 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.005 0.0399 0.1086
Loa Loa (eye worm) hypothetical protein 0.0036 0.0231 0.0231
Plasmodium vivax vivapain-2 0.005 0.0399 0.0798
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.005 0.0399 0.1086
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.0437 0.5008 1
Giardia lamblia Encystation-specific protease 0.0171 0.1846 0.3592
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0677 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0041 0.0296 0.0753
Echinococcus granulosus cathepsin l cysteine peptidase 0.005 0.0399 0.1103
Loa Loa (eye worm) ctsf protein 0.005 0.0399 0.0399
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0073 0.0073
Onchocerca volvulus Cathepsin F homolog 0.005 0.0399 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.005 0.0399 0.1086
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.005 0.0399 0.1086
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.005 0.0399 0.1086
Brugia malayi Papain family cysteine protease containing protein 0.0026 0.011 0.011
Entamoeba histolytica cysteine proteinase, putative 0.0026 0.011 0.1123
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.005 0.0399 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0034 0.0202 0.5061
Loa Loa (eye worm) fibroinase 0.005 0.0399 0.0399
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0026 0.011 0.2757
Echinococcus multilocularis cathepsin L 0.0026 0.011 0.0124
Loa Loa (eye worm) hypothetical protein 0.0034 0.0202 0.0202
Brugia malayi Latrophilin receptor protein 2 0.0271 0.3029 0.3029

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-cyp2c19 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-cyp1a2 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-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-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 1.995262315 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) = 3.16227766 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) = 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) = 6.309573445 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) = 1.9953 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 1.9953 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 (ADMET) = 3.1623 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 (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 (ADMET) = 6.3096 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) 7.0795 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (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.

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