TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 440.497 | Formula: C25H24N6O2
H donors: 0 H acceptors: 5 LogP: 3.15 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: c1ccc(cn1)Cc1nnc(o1)c1ccc(nn1)N1CCC2(CC1)CCc1c(O2)cccc1
InChi: 1S/C25H24N6O2/c1-2-6-21-19(5-1)9-10-25(33-21)11-14-31(15-12-25)22-8-7-20(27-28-22)24-30-29-23(32-24)16-18-4-3-13-26-17-18/h1-8,13,17H,9-12,14-16H2
InChiKey: QKYBNRACKLQSIG-UHFFFAOYSA-N

Network

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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

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Clustering layers

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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	stearoyl-CoA desaturase (delta-9-desaturase)	Starlite/ChEMBL	References
Mus musculus	stearoyl-Coenzyme A desaturase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Leishmania braziliensis	stearic acid desaturase	Get druggable targets OG5_126939	All targets in OG5_126939
Onchocerca volvulus		Get druggable targets OG5_126939	All targets in OG5_126939
Leishmania donovani	stearic acid desaturase, putative	Get druggable targets OG5_126939	All targets in OG5_126939
Trypanosoma congolense	fatty acid desaturase, putative	Get druggable targets OG5_126939	All targets in OG5_126939
Trypanosoma cruzi	fatty acid desaturase, putative	Get druggable targets OG5_126939	All targets in OG5_126939
Leishmania major	fatty-acid desaturase, putative	Get druggable targets OG5_126939	All targets in OG5_126939
Trypanosoma brucei	fatty acid desaturase, putative	Get druggable targets OG5_126939	All targets in OG5_126939
Loa Loa (eye worm)	acyl-CoA desaturase	Get druggable targets OG5_126939	All targets in OG5_126939
Plasmodium falciparum	stearoyl-CoA desaturase	Get druggable targets OG5_126939	All targets in OG5_126939
Leishmania mexicana	fatty-acid desaturase, putative	Get druggable targets OG5_126939	All targets in OG5_126939
Brugia malayi	acyl-CoA desaturase	Get druggable targets OG5_126939	All targets in OG5_126939
Trypanosoma brucei gambiense	fatty acid desaturase, putative	Get druggable targets OG5_126939	All targets in OG5_126939
Candida albicans	one of two potential fatty acid desaturase genes similar to S. cerevisiae OLE1 (YGL055W) delta-9-fatty acid desaturase	Get druggable targets OG5_126939	All targets in OG5_126939
Trypanosoma cruzi	fatty acid desaturase, putative	Get druggable targets OG5_126939	All targets in OG5_126939
Plasmodium vivax	stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative	Get druggable targets OG5_126939	All targets in OG5_126939
Plasmodium yoelii	delta-9 fatty acid desaturase	Get druggable targets OG5_126939	All targets in OG5_126939
Plasmodium knowlesi	stearoyl-CoA desaturase, putative	Get druggable targets OG5_126939	All targets in OG5_126939
Candida albicans	one of two potential fatty acid desaturase genes similar to S. cerevisiae OLE1 (YGL055W) delta-9-fatty acid desaturase	Get druggable targets OG5_126939	All targets in OG5_126939
Leishmania infantum	stearic acid desaturase, putative	Get druggable targets OG5_126939	All targets in OG5_126939
Leishmania donovani	fatty-acid desaturase, putative	Get druggable targets OG5_126939	All targets in OG5_126939
Leishmania braziliensis	fatty-acid desaturase, putative	Get druggable targets OG5_126939	All targets in OG5_126939
Neospora caninum	fatty acyl-CoA desaturase, putative	Get druggable targets OG5_126939	All targets in OG5_126939
Leishmania infantum	fatty-acid desaturase, putative	Get druggable targets OG5_126939	All targets in OG5_126939
Leishmania major	stearic acid desaturase, putative	Get druggable targets OG5_126939	All targets in OG5_126939
Leishmania mexicana	stearic acid desaturase, putative	Get druggable targets OG5_126939	All targets in OG5_126939
Trypanosoma cruzi	fatty acid desaturase, putative	Get druggable targets OG5_126939	All targets in OG5_126939
Onchocerca volvulus		Get druggable targets OG5_126939	All targets in OG5_126939
Plasmodium berghei	stearoyl-CoA desaturase, putative	Get druggable targets OG5_126939	All targets in OG5_126939

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0046	0.0021
Mycobacterium leprae	Probable lipase LipE	0.0079	0.0849	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0093	0.1045	0.1008
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0129	0.0355
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0639	0.2898
Brugia malayi	beta-lactamase	0.0079	0.0849	0.3247
Mycobacterium ulcerans	DNA polymerase IV	0.0022	0.009	0.0612
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	0.009	0.0181
Brugia malayi	RNA binding protein	0.0063	0.0639	0.2402
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.0642	0.7441
Echinococcus multilocularis	geminin	0.0173	0.2104	0.2072
Leishmania major	stearic acid desaturase, putative	0.0223	0.277	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.0642	0.7441
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0022	0.009	0.005
Onchocerca volvulus		0.0079	0.0849	0.2961
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.009	0.0325
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0079	0.0849	0.1262
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0093	0.1045	0.4867
Mycobacterium ulcerans	DNA polymerase IV	0.0022	0.009	0.0612
Toxoplasma gondii	aldehyde dehydrogenase	0.0063	0.0642	0.7441
Entamoeba histolytica	acyl-coA synthetase, putative	0.0025	0.0129	0.1562
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0079	0.0849	0.3917
Trypanosoma brucei	cytochrome b5-dependent oleate desaturase	0.0018	0.0041	0.0146
Onchocerca volvulus		0.0079	0.0849	0.2961
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0079	0.0849	1
Echinococcus multilocularis	dna polymerase eta	0.0022	0.009	0.005
Mycobacterium ulcerans	hypothetical protein	0.0079	0.0849	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0022	0.009	0.0181
Toxoplasma gondii	ABC1 family protein	0.0079	0.0849	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0129	0.1092
Echinococcus granulosus	geminin	0.0173	0.2104	0.2072
Mycobacterium tuberculosis	Probable esterase LipL	0.0079	0.0849	0.1262
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0044	0.0388	0.4295
Brugia malayi	TAR-binding protein	0.0063	0.0639	0.2402
Mycobacterium tuberculosis	Possible electron transfer protein FdxB	0.0018	0.0041	0.0013
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0022	0.009	0.0181
Loa Loa (eye worm)	hypothetical protein	0.0112	0.1293	0.5031
Loa Loa (eye worm)	RNA binding protein	0.0063	0.0639	0.2402
Echinococcus granulosus	dna polymerase eta	0.0022	0.009	0.005
Leishmania major	DNA polymerase kappa, putative	0.0022	0.009	0.0181
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0093	0.1045	0.1008
Mycobacterium ulcerans	lipase LipD	0.0079	0.0849	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0025	0.0129	0.1092
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.0129	0.1562
Schistosoma mansoni	aldehyde dehydrogenase	0.0063	0.0642	0.2915
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0129	0.0355
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0018	0.0046	0.0064
Trypanosoma brucei	hypothetical protein, conserved	0.0079	0.0849	0.3064
Echinococcus multilocularis	dna polymerase kappa	0.0022	0.009	0.005
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0639	0.2898
Mycobacterium tuberculosis	Probable conserved membrane protein	0.0018	0.0041	0.0013
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	0.009	0.0181
Mycobacterium tuberculosis	Conserved protein	0.0079	0.0849	0.1262
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.009	0.0325
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.009	0.0325
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.009	0.0325
Mycobacterium ulcerans	beta-lactamase	0.0079	0.0849	1
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0063	0.0642	0.0943
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0093	0.1045	0.1008
Loa Loa (eye worm)	hypothetical protein	0.0145	0.1734	0.6801
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.0639	0.2402
Trypanosoma cruzi	fatty acid desaturase, putative	0.0205	0.253	0.9119
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0129	0.0323
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0063	0.0642	0.0604
Mycobacterium tuberculosis	Conserved protein	0.0079	0.0849	0.1262
Trypanosoma brucei	sphingolipid delta 4 desaturase, putative	0.0018	0.0041	0.0146
Trypanosoma brucei	DNA polymerase IV, putative	0.0022	0.009	0.0325
Echinococcus granulosus	tar DNA binding protein	0.0063	0.0639	0.06
Brugia malayi	acyl-CoA desaturase	0.0205	0.253	1
Mycobacterium leprae	conserved hypothetical protein	0.0079	0.0849	1
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0849	0.3247
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0044	0.0388	0.1377
Leishmania major	hypothetical protein, conserved	0.0079	0.0849	0.2961
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0046	0.0021
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.009	0.0325
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0025	0.0129	0.1092
Trypanosoma cruzi	fatty acid desaturase, putative	0.0205	0.253	0.9119
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.009	0.0325
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.0639	0.2402
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0849	0.3247
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0044	0.0388	0.3924
Trypanosoma brucei	delta-6 fatty acid desaturase, putative	0.0018	0.0041	0.0146
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0046	0.0021
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0639	0.2898
Plasmodium vivax	stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative	0.0205	0.253	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0025	0.0129	0.1092
Schistosoma mansoni	DNA polymerase eta	0.0022	0.009	0.024
Plasmodium falciparum	histone acetyltransferase GCN5	0.004	0.0339	0.118
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0022	0.009	0.0089
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.0639	0.2402
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0129	0.0355
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0093	0.1045	0.1008
Onchocerca volvulus		0.0025	0.0129	0.0323
Onchocerca volvulus		0.0079	0.0849	0.2961
Trypanosoma cruzi	hypothetical protein, conserved	0.0079	0.0849	0.2961
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0079	0.0849	0.1262
Brugia malayi	hypothetical protein	0.0145	0.1734	0.6801
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	0.009	0.0181
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0022	0.009	0.005
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.015	0.1798	0.8518
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0063	0.0642	0.2203
Echinococcus granulosus	dna polymerase kappa	0.0022	0.009	0.005
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0025	0.0129	0.0149
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0079	0.0849	0.1262
Mycobacterium tuberculosis	Conserved protein	0.0079	0.0849	0.1262
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0025	0.0129	0.1092
Onchocerca volvulus	Huntingtin homolog	0.0145	0.1734	0.6202
Plasmodium falciparum	stearoyl-CoA desaturase	0.0205	0.253	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.009	0.0325
Schistosoma mansoni	hypothetical protein	0.0173	0.2104	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0022	0.009	0.0325
Trypanosoma brucei	DNA polymerase eta, putative	0.0022	0.009	0.0325
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0079	0.0849	0.3917
Trypanosoma brucei	delta-4 fatty acid desaturase	0.0018	0.0041	0.0146
Onchocerca volvulus	Huntingtin homolog	0.0145	0.1734	0.6202
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.0642	0.7441
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0046	0.0021
Mycobacterium tuberculosis	Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f	0.0018	0.0041	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0129	0.0355
Giardia lamblia	Histone acetyltransferase GCN5	0.004	0.0339	1
Leishmania major	DNA polymerase eta, putative	0.0022	0.009	0.0181
Trypanosoma brucei	unspecified product	0.0022	0.009	0.0325
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0502	0.65	1
Leishmania major	fatty-acid desaturase, putative	0.0223	0.277	1
Onchocerca volvulus		0.0223	0.277	1
Trichomonas vaginalis	esterase, putative	0.0079	0.0849	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	0.009	0.0181
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0044	0.0388	0.3924
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0022	0.009	0.024
Entamoeba histolytica	acetyltransferase, GNAT family	0.004	0.0339	1
Mycobacterium ulcerans	hypothetical protein	0.0025	0.0129	0.1092
Loa Loa (eye worm)	acyl-CoA desaturase	0.0205	0.253	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0639	0.2898
Schistosoma mansoni	hypothetical protein	0.0173	0.2104	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.009	0.0199
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0093	0.1045	0.4867
Echinococcus granulosus	beta LACTamase domain containing family member	0.0079	0.0849	0.0812
Trypanosoma cruzi	fatty acid desaturase, putative	0.0223	0.277	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0079	0.0849	0.2961
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0046	0.0021
Trichomonas vaginalis	D-aminoacylase, putative	0.0079	0.0849	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0063	0.0642	0.2915
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.009	0.0325
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0849	0.3247
Brugia malayi	beta-lactamase family protein	0.0079	0.0849	0.3247
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0022	0.009	0.0199
Schistosoma mansoni	cellular tumor antigen P53	0.0112	0.1293	0.607
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.0639	0.06
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0093	0.1045	0.4867
Loa Loa (eye worm)	hypothetical protein	0.0145	0.1734	0.6801
Trypanosoma brucei	fatty acid desaturase, putative	0.0223	0.277	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0079	0.0849	0.0812
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0044	0.0388	0.4295
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.009	0.0325
Onchocerca volvulus		0.0112	0.1293	0.4588
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0044	0.0388	0.0349
Brugia malayi	beta-lactamase family protein	0.0079	0.0849	0.3247
Mycobacterium tuberculosis	Probable lipase LipD	0.0079	0.0849	0.1262
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0063	0.0642	0.0604
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0.0046	0.5
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.0046	0.0021
Mycobacterium tuberculosis	Probable lipase LipE	0.0079	0.0849	0.1262
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0079	0.0849	0.3247
Mycobacterium ulcerans	esterase/lipase LipP	0.0079	0.0849	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0022	0.009	0.0199
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0129	0.0323
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0129	0.1092
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0639	0.2898
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0129	0.0355
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0093	0.1045	0.4034
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0129	0.0355
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0025	0.0129	0.0149
Onchocerca volvulus		0.0223	0.277	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0022	0.009	0.0199
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.0129	0.1562
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.009	0.0325
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0129	0.1092
Trichomonas vaginalis	D-aminoacylase, putative	0.0079	0.0849	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0079	0.0849	1
Loa Loa (eye worm)	beta-lactamase	0.0079	0.0849	0.3247
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0849	0.3247
Trichomonas vaginalis	D-aminoacylase, putative	0.0079	0.0849	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0079	0.0849	1
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0146	0.1742	0.1709
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0849	0.3247
Trypanosoma brucei	DNA polymerase IV, putative	0.0022	0.009	0.0325
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.015	0.1798	0.1765
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0022	0.009	0.024
Plasmodium vivax	hypothetical protein, conserved	0.0079	0.0849	0.3233
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0849	0.3247
Echinococcus multilocularis	tumor protein p63	0.0765	1	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0022	0.009	0.0089
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0079	0.0849	0.3247
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0093	0.1045	0.4034
Mycobacterium tuberculosis	Probable hydrolase	0.0079	0.0849	0.1262
Loa Loa (eye worm)	acetyltransferase	0.015	0.1798	0.7061
Brugia malayi	acetyltransferase, GNAT family protein	0.015	0.1798	0.7061
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0129	0.0323

Activities

Activity type	Activity value	Assay description	Source	Reference
AUC (ADMET)	= 2.4 microg.hr/mL	AUC (0 to 8 hrs) in C57BL/6J mouse at 20 mg/kg, po	ChEMBL.	20801551
Cmax (ADMET)	= 1.3 ug ml-1	Cmax in C57BL/6J mouse at 20 mg/kg, po up to 8 hrs	ChEMBL.	20801551
IC50 (binding)	= 1 nM	Inhibition of SCD1 in HEK293A cell microsomes assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins	ChEMBL.	20801551
IC50 (binding)	= 2 nM	Inhibition of SCD1 in mouse microsome assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins	ChEMBL.	20801551
IC50 (binding)	= 4 nM	Inhibition of human SCD1 expressed in HEK293A cells assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins	ChEMBL.	20801551
ID50 (functional)	= 2 mg kg-1	Inhibition of liver SCD1 activity in po dosed db/db mouse assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid	ChEMBL.	20801551
T1/2 (ADMET)	= 0.8 hr	Half life in C57BL/6J mouse at 20 mg/kg, po	ChEMBL.	20801551
Tmax (ADMET)	= 1 hr	Tmax in C57BL/6J mouse at 20 mg/kg, po	ChEMBL.	20801551

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

ChEMBL: CHEMBL1276685

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 1191652