Detailed information for compound 1600714

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

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
Echinococcus granulosus 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 Transient receptor potential cation channel subfamily A member 1, putative 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
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
Schistosoma mansoni transient receptor potential cation channel subfamily A member 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

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


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

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.