Detailed information for compound 442381

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 420.641 | Formula: C13H8BrClFN3O3S
  • H donors: 3 H acceptors: 3 LogP: 2.83 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cc(O)c2c(c1)S(=O)(=O)N=C(N2)Nc1c(F)cccc1Br
  • InChi: 1S/C13H8BrClFN3O3S/c14-7-2-1-3-8(16)11(7)17-13-18-12-9(20)4-6(15)5-10(12)23(21,22)19-13/h1-5,20H,(H2,17,18,19)
  • InChiKey: MGNPAGUVQLDGRQ-UHFFFAOYSA-N  

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 chemokine (C-X-C motif) receptor 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Entamoeba histolytica PH domain containing protein kinase, putative 0.0295 0.4899 0.4899
Schistosoma mansoni serine/threonine-protein kinase 0.0295 0.4899 0.9018
Trypanosoma brucei rac serine-threonine kinase, putative 0.0442 1 0.5
Echinococcus granulosus serine threonine protein kinase nrc 0.0295 0.4899 0.9018
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0442 1 1
Trichomonas vaginalis AGC family protein kinase 0.0442 1 1
Echinococcus multilocularis 3 phosphoinositide dependent protein kinase 1 0.031 0.5432 1
Echinococcus multilocularis nervana 2 0.0288 0.4686 0.8626
Trichomonas vaginalis AGC family protein kinase 0.0442 1 1
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0295 0.4899 0.9018
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0295 0.4899 0.5
Giardia lamblia Kinase, AGC PKA 0.0295 0.4899 0.5
Trichomonas vaginalis AGC family protein kinase 0.0442 1 1
Echinococcus granulosus nervana 2 0.0288 0.4686 0.8626
Trichomonas vaginalis AGC family protein kinase 0.031 0.5432 0.5432
Loa Loa (eye worm) AGC/AKT protein kinase 0.0442 1 1
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0295 0.4899 0.5
Entamoeba histolytica protein kinase, putative 0.0442 1 1
Brugia malayi Protein kinase domain containing protein 0.031 0.5432 0.5432
Brugia malayi Protein kinase domain containing protein 0.0442 1 1
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0295 0.4899 0.9018
Trichomonas vaginalis AGC family protein kinase 0.0442 1 1
Echinococcus multilocularis nervana 2 0.0288 0.4686 0.8626
Trichomonas vaginalis AGC family protein kinase 0.0442 1 1
Entamoeba histolytica protein kinase, putative 0.031 0.5432 0.5432
Entamoeba histolytica PH domain containing protein kinase, putative 0.0295 0.4899 0.4899
Echinococcus multilocularis Glutaredoxin protein 5 0.0288 0.4686 0.8626
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0288 0.4686 0.8626
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.031 0.5432 0.5432
Schistosoma mansoni serine/threonine protein kinase 0.031 0.5432 1
Entamoeba histolytica protein kinase 2, putative 0.0295 0.4899 0.4899
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0288 0.4686 0.8626
Entamoeba histolytica protein kinase, putative 0.0442 1 1
Trichomonas vaginalis AGC family protein kinase 0.031 0.5432 0.5432
Trypanosoma cruzi Protein kinase B 0.0295 0.4899 0.5
Entamoeba histolytica protein kinase, putative 0.0442 1 1
Trichomonas vaginalis AGC family protein kinase 0.0442 1 1
Trichomonas vaginalis AGC family protein kinase 0.0442 1 1
Echinococcus granulosus 3-phosphoinositide-dependent protein kinase 1 0.031 0.5432 1
Echinococcus multilocularis rac serine:threonine kinase 0.0295 0.4899 0.9018
Echinococcus granulosus Glutaredoxin protein 5 0.0288 0.4686 0.8626
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0295 0.4899 0.5
Echinococcus granulosus nervana 2 0.0288 0.4686 0.8626
Schistosoma mansoni serine/threonine-protein kinase 0.0295 0.4899 0.9018
Echinococcus granulosus serine/threonine protein kinase 0.0295 0.4899 0.9018
Trichomonas vaginalis AGC family protein kinase 0.031 0.5432 0.5432
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0295 0.4899 0.5
Brugia malayi phosphoinositide-dependent protein kinase I 0.031 0.5432 0.5432
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.031 0.5432 0.5432
Toxoplasma gondii AGC kinase 0.0442 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.6 uM Displacement of human recombinant [125I]IL8 from CXCR2 receptor expressed in CHO cells ChEMBL. 17524641
IC50 (binding) = 1.6 uM Displacement of human recombinant [125I]IL8 from CXCR2 receptor expressed in CHO cells ChEMBL. 17524641

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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