TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 367.397 | Formula: C19H14FN3O2S
H donors: 1 H acceptors: 4 LogP: 3.38 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccccc1c1ccc(cc1)c1nc2c([nH]1)cc(cn2)S(=O)(=O)C
InChi: 1S/C19H14FN3O2S/c1-26(24,25)14-10-17-19(21-11-14)23-18(22-17)13-8-6-12(7-9-13)15-4-2-3-5-16(15)20/h2-11H,1H3,(H,21,22,23)
InChiKey: BWABONCEYZCPSJ-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	stearoyl-CoA desaturase (delta-9-desaturase)	Starlite/ChEMBL	References
Rattus norvegicus	Acyl-CoA desaturase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
Leishmania braziliensis	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 falciparum	stearoyl-CoA 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
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
Leishmania major	stearic 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
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
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
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
Leishmania donovani	fatty-acid desaturase, putative	Get druggable targets OG5_126939	All targets in OG5_126939
Leishmania braziliensis	stearic acid desaturase	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
Plasmodium knowlesi	stearoyl-CoA desaturase, putative	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 infantum	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 mexicana	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
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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Candida albicans	one of two potential fatty acid desaturase genes similar to S. cerevisiae OLE1 (YGL055W) delta-9 fatty acid desaturase	Acyl-CoA desaturase 1	358 aa	317 aa	27.1 %
Candida albicans	one of two potential fatty acid desaturase genes similar to S. cerevisiae OLE1 (YGL055W) delta-9 fatty acid desaturase	Acyl-CoA desaturase 1	358 aa	317 aa	27.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium ulcerans	beta-lactamase	0.0041	0.0814	1
Toxoplasma gondii	ABC1 family protein	0.0041	0.0814	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0041	0.0814	1
Brugia malayi	hypothetical protein	0.003	0.0406	0.0406
Brugia malayi	beta-lactamase family protein	0.0041	0.0814	0.0814
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0059	0.1525	0.1463
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0406	0.0475
Onchocerca volvulus		0.017	0.5778	0.7125
Plasmodium vivax	hypothetical protein, conserved	0.0041	0.0814	0.1057
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0052	0.1234	0.1234
Onchocerca volvulus		0.0223	0.7781	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0041	0.0814	0.0747
Plasmodium vivax	ataxin-2 like protein, putative	0.003	0.0406	0.0475
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0057	0.1451	0.1451
Onchocerca volvulus		0.0223	0.7781	1
Loa Loa (eye worm)	hypothetical protein	0.017	0.5778	0.5748
Mycobacterium ulcerans	esterase/lipase LipP	0.0041	0.0814	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0021	0.0072	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0814	0.0747
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0041	0.0814	0.0814
Mycobacterium ulcerans	hypothetical protein	0.0041	0.0814	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.1234	0.117
Schistosoma mansoni	hypothetical protein	0.004	0.0809	0.534
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0041	0.0814	0.0814
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0259	0.9182	1
Brugia malayi	beta-lactamase family protein	0.0041	0.0814	0.0814
Leishmania major	stearic acid desaturase, putative	0.0223	0.7781	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0814	0.0747
Echinococcus multilocularis	survival motor neuron protein 1	0.0281	1	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0052	0.1234	0.117
Plasmodium falciparum	stearoyl-CoA desaturase	0.0205	0.7092	1
Mycobacterium ulcerans	lipase LipD	0.0041	0.0814	1
Trypanosoma brucei	fatty acid desaturase, putative	0.0223	0.7781	1
Loa Loa (eye worm)	acyl-CoA desaturase	0.0205	0.7092	0.7071
Brugia malayi	beta-lactamase	0.0041	0.0814	0.0814
Trichomonas vaginalis	D-aminoacylase, putative	0.0041	0.0814	1
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0.0406	0.0433
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0406	0.0433
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.1234	0.117
Mycobacterium tuberculosis	Probable hydrolase	0.0041	0.0814	0.0814
Trypanosoma cruzi	fatty acid desaturase, putative	0.0223	0.7781	1
Mycobacterium tuberculosis	Conserved protein	0.0041	0.0814	0.0814
Echinococcus granulosus	beta LACTamase domain containing family member	0.0041	0.0814	0.0747
Loa Loa (eye worm)	hypothetical protein	0.0281	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.1234	0.117
Onchocerca volvulus		0.0057	0.1451	0.0915
Leishmania major	hypothetical protein, conserved	0.003	0.0406	0.0433
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.1234	0.8422
Loa Loa (eye worm)	hypothetical protein	0.003	0.0406	0.0336
Mycobacterium tuberculosis	Probable esterase LipL	0.0041	0.0814	0.0814
Mycobacterium tuberculosis	Conserved protein	0.0041	0.0814	0.0814
Brugia malayi	latrophilin 2 splice variant baaae	0.004	0.0809	0.0809
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.1234	0.8422
Mycobacterium leprae	Probable lipase LipE	0.0041	0.0814	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0814	0.0747
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0021	0.0072	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0814	0.0747
Mycobacterium leprae	conserved hypothetical protein	0.0041	0.0814	0.5
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0021	0.0072	0.5
Brugia malayi	exodeoxyribonuclease III family protein	0.0021	0.0072	0.0072
Trypanosoma cruzi	fatty acid desaturase, putative	0.0205	0.7092	0.9105
Schistosoma mansoni	survival motor neuron protein	0.0057	0.1451	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0041	0.0814	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0041	0.0814	0.0814
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.1234	0.8422
Mycobacterium tuberculosis	Probable lipase LipE	0.0041	0.0814	0.0814
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.1234	0.117
Toxoplasma gondii	LsmAD domain-containing protein	0.003	0.0406	0.4497
Brugia malayi	acyl-CoA desaturase	0.0205	0.7092	0.7092
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0406	0.0433
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0041	0.0814	0.5378
Loa Loa (eye worm)	hypothetical protein	0.004	0.0809	0.0742
Leishmania major	fatty-acid desaturase, putative	0.0223	0.7781	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0814	0.0747
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0021	0.0072	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0041	0.0814	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0041	0.0814	0.0814
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.0814	0.0962
Plasmodium vivax	stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative	0.0205	0.7092	1
Leishmania major	hypothetical protein, conserved	0.0041	0.0814	0.0962
Mycobacterium tuberculosis	Probable lipase LipD	0.0041	0.0814	0.0814
Brugia malayi	hypothetical protein	0.017	0.5778	0.5778
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0041	0.0814	0.0747
Trypanosoma cruzi	fatty acid desaturase, putative	0.0205	0.7092	0.9105
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1525	0.1463
Mycobacterium tuberculosis	Conserved protein	0.0041	0.0814	0.0814
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.0814	0.0962
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0059	0.1525	0.1525
Loa Loa (eye worm)	beta-lactamase	0.0041	0.0814	0.0747
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0059	0.1525	0.1525
Schistosoma mansoni	hypothetical protein	0.0057	0.1451	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0041	0.0814	0.5378
Trichomonas vaginalis	penicillin-binding protein, putative	0.0041	0.0814	1
Trypanosoma brucei	hypothetical protein, conserved	0.0041	0.0814	0.0962
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0406	0.0475
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0041	0.0814	1
Trichomonas vaginalis	esterase, putative	0.0041	0.0814	1
Echinococcus granulosus	survival motor neuron protein 1	0.0281	1	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0814	0.0747

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 113 nM	Inhibition of human SCD1	ChEMBL.	20933412
IC50 (binding)	= 156 nM	Inhibition of rat SCD1	ChEMBL.	20933412
IC50 (binding)	> 20000 nM	Inhibition of human SCD5	ChEMBL.	20933412

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: CHEMBL1272042

Bibliographic References

1 literature reference was 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 1246614