TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 352.407 | Formula: C19H16N2O3S
H donors: 2 H acceptors: 1 LogP: 2.48 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(c(c1)C1NC(=S)NC2=C1C(=O)c1c2cccc1)OC
InChi: 1S/C19H16N2O3S/c1-23-10-7-8-14(24-2)13(9-10)17-15-16(20-19(25)21-17)11-5-3-4-6-12(11)18(15)22/h3-9,17H,1-2H3,(H2,20,21,25)
InChiKey: LIPYOYOLFIIZTN-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	transient receptor potential cation channel, subfamily A, member 1	Starlite/ChEMBL	References
Rattus norvegicus	Transient receptor potential cation channel subfamily A member 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Transient receptor potential cation channel subfamily A member 1, putative	Get druggable targets OG5_132409	All targets in OG5_132409
Schistosoma mansoni	transient receptor potential cation channel subfamily A member	Get druggable targets OG5_132409	All targets in OG5_132409
Echinococcus granulosus	ankyrin repeat protein	Get druggable targets OG5_132409	All targets in OG5_132409
Echinococcus granulosus	transient receptor potential cation channel	Get druggable targets OG5_132409	All targets in OG5_132409
Schistosoma japonicum	Transient receptor potential cation channel subfamily A member 1, putative	Get druggable targets OG5_132409	All targets in OG5_132409
Echinococcus multilocularis	ankyrin repeat protein	Get druggable targets OG5_132409	All targets in OG5_132409
Echinococcus multilocularis	transient receptor potential cation channel	Get druggable targets OG5_132409	All targets in OG5_132409
Schistosoma japonicum	ko:K04984 transient receptor potential cation channel, subfamily A, member 1, putative	Get druggable targets OG5_132409	All targets in OG5_132409
Schistosoma japonicum	Transient receptor potential cation channel subfamily A member 1, putative	Get druggable targets OG5_132409	All targets in OG5_132409

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
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.1224	0.4577	0.6044
Mycobacterium ulcerans	polyketide synthase MbtD	0.0376	0.0382	0.0454
Mycobacterium tuberculosis	Probable thioesterase TesA	0.102	0.3567	0.4711
Echinococcus granulosus	ankyrin repeat protein	0.0384	0.0421	0.9516
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	0.1224	0.4577	0.4555
Trypanosoma brucei	beta-ketoacyl-ACP synthase	0.0307	0.004	0.5
Mycobacterium leprae	PROBABLE THIOESTERASE TESA	0.102	0.3567	0.4398
Mycobacterium ulcerans	fatty acid synthase Fas	0.0384	0.0423	0.0508
Mycobacterium tuberculosis	Probable polyketide synthase Pks1	0.0879	0.2871	0.3791
Plasmodium falciparum	3-oxoacyl-acyl-carrier protein synthase I/II	0.0307	0.004	0.5
Echinococcus multilocularis	ankyrin repeat protein	0.0384	0.0421	0.9481
Mycobacterium tuberculosis	Conserved protein	0.0369	0.0345	0.0455
Onchocerca volvulus		0.213	0.9062	0.9285
Leishmania major	hypothetical protein, conserved	0.0369	0.0345	1
Mycobacterium tuberculosis	Probable polyketide synthase Pks15	0.0495	0.0969	0.128
Loa Loa (eye worm)	hypothetical protein	0.2055	0.8695	1
Mycobacterium ulcerans	Type I modular polyketide synthase	0.1224	0.4577	0.6023
Trichomonas vaginalis	conserved hypothetical protein	0.0369	0.0345	0.5
Mycobacterium ulcerans	polyketide synthase Pks13	0.1829	0.7572	1
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	0.13	0.4953	0.6337
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.13	0.4953	0.6522
Mycobacterium tuberculosis	Hypothetical protein	0.0369	0.0345	0.0455
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE	0.0809	0.2525	0.2941
Mycobacterium ulcerans	thioesterase	0.102	0.3567	0.4682
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	0.1001	0.3473	0.4587
Toxoplasma gondii	type I fatty acid synthase, putative	0.0871	0.2831	0.5682
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.0307	0.004	0.5
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB	0.0984	0.3393	0.4155
Giardia lamblia	Methyltransferase like 2	0.0369	0.0345	0.5
Mycobacterium ulcerans	polyketide synthase	0.1224	0.4577	0.6023
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsB	0.0984	0.3393	0.4452
Trypanosoma cruzi	beta-ketoacyl synthase family protein, putative	0.0307	0.004	0.5
Mycobacterium tuberculosis	Polyketide synthase Pks2	0.1186	0.4391	0.5799
Toxoplasma gondii	type I fatty acid synthase, putative	0.13	0.4953	1
Echinococcus multilocularis	transient receptor potential cation channel	0.0388	0.0441	1
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD	0.1224	0.4577	0.581
Plasmodium vivax	3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative	0.0307	0.004	0.5
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	0.13	0.4953	0.6522
Brugia malayi	AMP-binding enzyme family protein	0.1143	0.4179	0.4155
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	0.13	0.4953	0.6337
Mycobacterium leprae	Polyketide synthase Pks13	0.1829	0.7572	1
Echinococcus granulosus	transient receptor potential cation channel	0.0388	0.044	1
Mycobacterium tuberculosis	Probable membrane bound polyketide synthase Pks6	0.1829	0.7572	1
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.1224	0.4577	0.6044
Mycobacterium ulcerans	polyketide synthase	0.13	0.4953	0.6522
Loa Loa (eye worm)	acyl carrier protein	0.0563	0.1305	0.1462
Mycobacterium leprae	Probable polyketide synthase Pks1	0.13	0.4953	0.6337
Mycobacterium tuberculosis	Probable fatty acid synthase Fas (fatty acid synthetase)	0.0384	0.0423	0.0558
Schistosoma mansoni	transient receptor potential cation channel subfamily A member	0.0384	0.0421	1
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.1143	0.4179	0.5519
Mycobacterium ulcerans	Type I modular polyketide synthase	0.1224	0.4577	0.6023
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.1224	0.4577	0.6044
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	0.13	0.4953	0.6541
Loa Loa (eye worm)	hypothetical protein	0.0686	0.1914	0.2164
Brugia malayi	AMP-binding enzyme family protein	0.0376	0.0382	0.0343
Mycobacterium tuberculosis	Polyketide synthase Pks12	0.13	0.4953	0.6541
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.1143	0.4179	0.4782
Toxoplasma gondii	beta-ketoacyl synthase, N-terminal domain-containing protein	0.0794	0.2449	0.4903
Mycobacterium tuberculosis	Polyketide synthase Pks13	0.1829	0.7572	1
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0984	0.3393	0.4452
Chlamydia trachomatis	3-oxoacyl-ACP synthase	0.0307	0.004	0.5
Mycobacterium tuberculosis	Polyketide synthetase MbtC (polyketide synthase)	0.0421	0.0602	0.0795
Mycobacterium tuberculosis	Polyketide synthetase MbtD (polyketide synthase)	0.0376	0.0382	0.0505
Mycobacterium ulcerans	polyketide synthase Pks9	0.0809	0.2525	0.3299
Mycobacterium tuberculosis	Probable polyketide synthase Pks9	0.0696	0.1963	0.2593
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA	0.1224	0.4577	0.581
Mycobacterium ulcerans	thioesterase TesA	0.102	0.3567	0.4682
Onchocerca volvulus	Fatty acid synthase homolog	0.2206	0.9438	1
Brugia malayi	Methyltransferase-like protein 4	0.0369	0.0345	0.0306
Trypanosoma cruzi	beta-ketoacyl synthase family protein, putative	0.0307	0.004	0.5
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0618	0.1581	0.3136
Schistosoma mansoni	methyltransferase-related	0.0369	0.0345	0.8002
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.1224	0.4577	0.6023
Mycobacterium ulcerans	Type I modular polyketide synthase	0.1224	0.4577	0.6023
Loa Loa (eye worm)	fatty acid synthase	0.1207	0.4496	0.5149
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	0.13	0.4953	0.6541
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	0.1186	0.4391	0.5799
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsE	0.0809	0.2525	0.3299

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 10 uM	Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of 5H-dibenzo[b,e]azepine-10-carboxylic acid methyl ester-induced increase in intracellular calcium by Fluo4-AM based fluorometric assay	ChEMBL.	22222037
IC50 (functional)	> 10 uM	Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of BITC-induced increase in intracellular calcium concentration by Fluo4-AM based fluorometric assay	ChEMBL.	22222037

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: CHEMBL1939975

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 1600714