TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 330.401 | Formula: C17H18N2O3S
H donors: 1 H acceptors: 1 LogP: 3.74 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(CSc2nc3c([nH]2)cc(cc3)OC)cc(c1)OC
InChi: 1S/C17H18N2O3S/c1-20-12-4-5-15-16(9-12)19-17(18-15)23-10-11-6-13(21-2)8-14(7-11)22-3/h4-9H,10H2,1-3H3,(H,18,19)
InChiKey: WXFIODYGMHZQAT-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	cytochrome P450, family 1, subfamily A, polypeptide 2	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 2, subfamily D, polypeptide 6	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 2, subfamily C, polypeptide 9	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 2, subfamily C, polypeptide 19	Starlite/ChEMBL	References
Homo sapiens	bombesin-like receptor 3	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 3, subfamily A, polypeptide 4	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 2, subfamily C, polypeptide 8	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 2, subfamily B, polypeptide 6	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126582	All targets in OG5_126582
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma brucei gambiense	cytochrome P450, putative	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
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	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma cruzi	cytochrome P450, putative	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
Trypanosoma congolense	cytochrome P450, putative	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_126554	All targets in OG5_126554
Leishmania infantum	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania donovani	cytochrome p450-like 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
Trypanosoma brucei	cytochrome P450, putative	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
Candida albicans	cytochrome P450 556	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	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
Brugia malayi	Cytochrome P450 family 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

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 3, subfamily A, polypeptide 4	502 aa	492 aa	24.2 %
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	cytochrome P450, family 2, subfamily B, polypeptide 6	491 aa	395 aa	19.5 %
Leishmania major	cytochrome p450-like protein	cytochrome P450, family 2, subfamily C, polypeptide 19	490 aa	411 aa	23.1 %
Brugia malayi	Cytochrome P450 family protein	cytochrome P450, family 1, subfamily A, polypeptide 2	516 aa	470 aa	26.2 %
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	bombesin-like receptor 3	399 aa	375 aa	21.1 %
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	cytochrome P450, family 2, subfamily C, polypeptide 8	490 aa	435 aa	22.3 %
Brugia malayi	cytochrome P450	cytochrome P450, family 2, subfamily D, polypeptide 6	497 aa	425 aa	32.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0428	0.0069
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.003	0.1525	0.5
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0428	0.0069
Echinococcus multilocularis	cysteine protease	0.0026	0.1191	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.1191	0.3201
Onchocerca volvulus		0.0026	0.1191	1
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.003	0.1525	0.5
Brugia malayi	Cathepsin L-like precursor	0.0026	0.1191	0.086
Onchocerca volvulus		0.0026	0.1191	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0026	0.1191	0.086
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.3156	0.3156
Trypanosoma cruzi	cysteine peptidase, putative	0.0026	0.1191	0.086
Brugia malayi	cathepsin L-like precursor	0.0019	0.0626	0.0274
Brugia malayi	Cathepsin L-like precursor	0.0026	0.1191	0.086
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0026	0.1191	0.3201
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0428	0.0069
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0626	0.1018
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.003	0.1525	0.5
Loa Loa (eye worm)	cathepsin B	0.0048	0.2952	0.2952
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.1191	0.3201
Schistosoma mansoni	cathepsin F (C01 family)	0.0019	0.0626	0.0274
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.1191	0.3201
Brugia malayi	Cytochrome P450 family protein	0.0122	0.8792	0.8747
Schistosoma mansoni	hypothetical protein	0.0016	0.0428	0.0069
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0026	0.1191	0.3201
Echinococcus multilocularis	cathepsin b	0.0137	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0026	0.1191	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.004	0.2359	0.2359
Brugia malayi	Cytochrome P450 family protein	0.004	0.2359	0.2072
Echinococcus multilocularis	cysteine protease	0.0026	0.1191	0.086
Leishmania major	lanosterol 14-alpha-demethylase, putative	0.003	0.1525	0.1893
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.1191	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0026	0.1191	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.1191	0.3201
Entamoeba histolytica	cysteine proteinase, putative	0.0019	0.0626	0.3182
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.003	0.1525	0.5
Echinococcus granulosus	cytochrome P450 2K1	0.003	0.1525	0.1206
Brugia malayi	cytochrome P450	0.003	0.1525	0.1206
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.003	0.1525	0.5
Onchocerca volvulus	Cathepsin L homolog	0.0026	0.1191	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0026	0.1191	0.3201
Loa Loa (eye worm)	cytochrome P450 family protein	0.0122	0.8792	0.8792
Onchocerca volvulus		0.0026	0.1191	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0026	0.1191	0.1191
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0048	0.2952	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0026	0.1191	0.3201
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0026	0.1191	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.3156	0.2899
Toxoplasma gondii	cathepsin B	0.0048	0.2952	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0026	0.1191	0.3201
Brugia malayi	Cathepsin L-like precursor	0.0026	0.1191	0.086
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.003	0.1525	0.5
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0026	0.1191	0.086
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0137	1	1
Echinococcus granulosus	cathepsin b	0.0137	1	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0026	0.1191	0.086
Loa Loa (eye worm)	fibroinase	0.0026	0.1191	0.1191
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0428	0.0069
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0137	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0026	0.1191	0.086
Brugia malayi	Cathepsin L-like precursor	0.0019	0.0626	0.0274
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0026	0.1191	0.3201
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.003	0.1525	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.1191	0.3201
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.003	0.1525	0.5
Brugia malayi	Cytochrome P450 family protein	0.004	0.2359	0.2072
Giardia lamblia	Cathepsin B precursor	0.0048	0.2952	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.1191	0.3201
Echinococcus multilocularis	cathepsin b	0.0137	1	1
Echinococcus granulosus	GPCR family 2	0.0016	0.0428	0.0069
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.003	0.1525	0.5
Brugia malayi	Cathepsin L-like precursor	0.0026	0.1191	0.086
Entamoeba histolytica	cysteine protease, putative	0.0026	0.1191	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0026	0.1191	0.1191
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0026	0.1191	1
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.004	0.2359	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0137	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.1191	0.3201
Echinococcus multilocularis	cathepsin L cysteine protease	0.0026	0.1191	0.086
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.003	0.1525	0.5
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0048	0.2952	0.2688
Trypanosoma cruzi	cysteine peptidase, putative	0.0026	0.1191	0.086
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0428	0.0069
Toxoplasma gondii	cytochrome p450 superfamily protein	0.003	0.1525	0.1893
Onchocerca volvulus		0.0026	0.1191	1
Entamoeba histolytica	cysteine proteinase, putative	0.0026	0.1191	1
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.003	0.1525	0.1206
Leishmania major	cytochrome p450-like protein	0.003	0.1525	0.1893
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.1191	0.3201
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0626	0.0626
Brugia malayi	Cytochrome P450 family protein	0.003	0.1525	0.1206
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.1191	0.3201
Mycobacterium leprae	putative cytochrome p450	0.003	0.1525	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.003	0.1525	0.5
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0026	0.1191	1
Onchocerca volvulus		0.0026	0.1191	1
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.003	0.1525	0.5
Loa Loa (eye worm)	cytochrome P450	0.003	0.1525	0.1525
Loa Loa (eye worm)	hypothetical protein	0.0026	0.1191	0.1191
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.003	0.1525	0.5
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.003	0.1525	0.1206
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0026	0.1191	0.086
Brugia malayi	Papain family cysteine protease containing protein	0.0026	0.1191	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.1191	0.3201
Schistosoma mansoni	cytochrome P450	0.003	0.1525	0.1206
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1893	0.1893
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.003	0.1525	0.5
Loa Loa (eye worm)	CYP4Cod1	0.004	0.2359	0.2359
Trypanosoma cruzi	cytochrome p450-like protein, putative	0.003	0.1525	0.1206
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0026	0.1191	0.3201
Schistosoma mansoni	hypothetical protein	0.0016	0.0428	0.0069
Trypanosoma cruzi	cytochrome P450, putative	0.004	0.2359	0.2072
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0026	0.1191	0.3201
Plasmodium vivax	vivapain-2	0.0026	0.1191	1
Loa Loa (eye worm)	ctsf protein	0.0026	0.1191	0.1191
Trypanosoma brucei	cytochrome P450, putative	0.004	0.2359	0.7709
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.1191	0.3201
Loa Loa (eye worm)	cysteine protease	0.0026	0.1191	0.1191
Leishmania major	cytochrome p450-like protein	0.004	0.2359	0.663
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.003	0.1525	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.003	0.1525	0.5
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.003	0.1525	0.5
Onchocerca volvulus	Cathepsin F homolog	0.0026	0.1191	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.3156	0.3156
Loa Loa (eye worm)	cytochrome P450 family protein	0.004	0.2359	0.2359
Schistosoma mansoni	hypothetical protein	0.0016	0.0428	0.0069
Trypanosoma cruzi	cysteine peptidase, putative	0.0026	0.1191	0.086
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0026	0.1191	0.3201
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0428	0.0069
Onchocerca volvulus		0.0026	0.1191	1
Echinococcus multilocularis		0.003	0.1525	0.1206
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.003	0.1525	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0026	0.1191	0.3201
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0048	0.2952	0.2688
Trypanosoma brucei	Lanosterol 14-alpha demethylase	0.003	0.1525	0.4488
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0026	0.1191	0.3201
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0626	0.0626
Brugia malayi	Cathepsin L-like precursor	0.0019	0.0626	0.0274
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0019	0.0626	0.0274
Schistosoma mansoni	cathepsin F (C01 family)	0.0026	0.1191	0.086
Loa Loa (eye worm)	hypothetical protein	0.0137	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0137	1	1
Brugia malayi	Cathepsin L-like precursor	0.0026	0.1191	0.086
Onchocerca volvulus		0.0026	0.1191	1
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0048	0.2952	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.1191	0.3201
Echinococcus granulosus	cathepsin l1	0.0019	0.0626	0.0274
Brugia malayi	Cathepsin L-like precursor	0.0026	0.1191	0.086
Schistosoma mansoni	hypothetical protein	0.0035	0.1893	0.1589
Mycobacterium leprae	Conserved hypothetical protein	0.003	0.1525	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.1191	0.3201
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.1191	0.3201
Giardia lamblia	Cathepsin B precursor	0.0048	0.2952	0.5
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0026	0.1191	0.086
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0428	0.0069
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0626	0.0626
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0026	0.1191	0.3201
Schistosoma mansoni	hypothetical protein	0.0016	0.0428	0.0069
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.3156	0.2899
Giardia lamblia	Cathepsin B precursor	0.0048	0.2952	0.5
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0137	1	1
Echinococcus granulosus	cathepsin b	0.0137	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.1191	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.1191	0.3201
Leishmania major	cytochrome p450-like protein	0.003	0.1525	0.1893
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.1191	0.3201
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.1191	0.3201
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.003	0.1525	0.5
Onchocerca volvulus	Cathepsin L homolog	0.0026	0.1191	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.1893	0.1589
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0626	0.1018
Trypanosoma cruzi	cytochrome P450, putative	0.004	0.2359	0.2072
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0026	0.1191	0.086
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0019	0.0626	0.0274
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0428	0.0428
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.003	0.1525	0.5
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0428	0.0428
Trypanosoma cruzi	cysteine peptidase, putative	0.0026	0.1191	0.086
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.1191	0.3201
Schistosoma mansoni	hypothetical protein	0.003	0.1525	0.1206
Plasmodium vivax	vivapain-2	0.0026	0.1191	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0048	0.2952	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.1191	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.1191	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.1191	0.3201
Echinococcus granulosus	cathepsin l1	0.0026	0.1191	0.086

Activities

Activity type	Activity value	Assay description	Source	Reference
%max (functional)	= 68 %	Agonist activity at recombinant BRS-3 receptor expressed in baculovirus-transduced HEK293 cells assessed as maximum response of intracellular calcium mobilization by FLIPR assay relative to D-Phe-Gln-Trp-Ala-Val-beta-Ala-His-Phe-Nle-NH2	ChEMBL.	18818070
EC50 (functional)	= 1600 nM	Agonist activity at recombinant BRS-3 receptor expressed in baculovirus-transduced HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay	ChEMBL.	18818070
IC50 (ADMET)	= 0.72 uM	Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins by LC-MS/MS analysis	ChEMBL.	22239545
IC50 (ADMET)	= 2.32 uM	Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins by LC-MS/MS analysis	ChEMBL.	22239545
IC50 (ADMET)	= 3.35 uM	Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins by LC-MS/MS analysis	ChEMBL.	22239545
IC50 (ADMET)	= 9.12 uM	Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins by LC-MS/MS analysis	ChEMBL.	22239545
IC50 (ADMET)	= 10.69 uM	Inhibition of CYP1A2 in human liver microsomes using phenacetin preincubated for 5 mins by LC-MS/MS analysis	ChEMBL.	22239545
IC50 (ADMET)	= 19.9 uM	Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins by LC-MS/MS analysis	ChEMBL.	22239545
IC50 (ADMET)	= 50 uM	Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis	ChEMBL.	22239545
IC50 (ADMET)	= 50 uM	Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins by LC-MS/MS analysis	ChEMBL.	22239545
Ki (ADMET)	= 0.07 uM	Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins	ChEMBL.	22239545

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

ChEMBL: CHEMBL488400

Bibliographic References

2 literature references were collected for this gene.

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

Detailed information for compound 991630