Detailed information for compound 1726265

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 496.898 | Formula: C18H11ClF2N6O3S2
  • H donors: 2 H acceptors: 6 LogP: 3.56 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)c1ccnc(n1)N)Oc1cc(F)c(cc1F)S(=O)(=O)Nc1ncns1
  • InChi: 1S/C18H11ClF2N6O3S2/c19-9-1-2-14(10(5-9)13-3-4-23-17(22)26-13)30-15-6-12(21)16(7-11(15)20)32(28,29)27-18-24-8-25-31-18/h1-8H,(H2,22,23,26)(H,24,25,27)
  • InChiKey: GWWYFZJLRFLFPL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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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 sodium channel, voltage-gated, type IX, alpha subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis sodium channel protein Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania braziliensis calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania infantum calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Echinococcus granulosus sodium channel protein Get druggable targets OG5_126819 All targets in OG5_126819
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania major calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania mexicana calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania donovani calcium channel protein, putative Get druggable targets OG5_126819 All targets in OG5_126819
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 ulcerans thioesterase TesA 0.0024 0.3155 0.2064
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0028 0.4229 0.4065
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.003 0.463 0.481
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0023 0.3055 0.4119
Mycobacterium ulcerans Type I modular polyketide synthase 0.0028 0.4229 0.4065
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0045 0.8084 0.5
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0026 0.3806 0.3889
Mycobacterium tuberculosis Polyketide synthase Pks12 0.003 0.463 0.6242
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.003 0.463 0.6242
Mycobacterium ulcerans polyketide synthase 0.0028 0.4229 0.4065
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0028 0.4229 0.5702
Toxoplasma gondii type I fatty acid synthase, putative 0.002 0.2372 0.3708
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0028 0.4229 0.0684
Mycobacterium tuberculosis Probable thioesterase TesA 0.0024 0.3155 0.4254
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0028 0.4229 0.5702
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0024 0.3155 0.2064
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0018 0.1965 0.2574
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.003 0.463 0.481
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0027 0.4032 0.5436
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.003 0.463 0.481
Onchocerca volvulus Fatty acid synthase homolog 0.0051 0.9402 1
Mycobacterium ulcerans thioesterase 0.0024 0.3155 0.2064
Mycobacterium ulcerans polyketide synthase Pks13 0.0042 0.7417 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.8611 1
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0026 0.3806 0.5131
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.003 0.463 0.6242
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0023 0.297 0.172
Mycobacterium ulcerans Type I modular polyketide synthase 0.0028 0.4229 0.4065
Mycobacterium ulcerans Type I modular polyketide synthase 0.0028 0.4229 0.4065
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0028 0.4229 0.4065
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0042 0.7417 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0023 0.297 0.172
Loa Loa (eye worm) fatty acid synthase 0.0028 0.4143 0.4318
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0045 0.8084 0.5
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.003 0.463 0.481
Onchocerca volvulus 0.0049 0.9002 0.9285
Mycobacterium leprae Probable polyketide synthase Pks1 0.003 0.463 0.481
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0027 0.4032 0.5436
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0011 0.0391 0.0527
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0023 0.297 0.172
Echinococcus granulosus sodium channel protein 0.0045 0.8084 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0016 0.1448 0.1953
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0042 0.7417 1
Echinococcus multilocularis sodium channel protein 0.0045 0.8084 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0028 0.4229 0.5702
Mycobacterium leprae Polyketide synthase Pks13 0.0042 0.7417 1
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.002 0.2414 0.3255
Loa Loa (eye worm) hypothetical protein 0.0016 0.1395 0.0823
Toxoplasma gondii type I fatty acid synthase, putative 0.003 0.463 1
Mycobacterium ulcerans polyketide synthase 0.003 0.463 0.481
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0028 0.4229 0.4065

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.9208 Inhibition of NaV1.7 ion channel (unknown origin) ChEMBL. 23177785

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.

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