Detailed information for compound 917856

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 459.72 | Formula: C21H16BrClN2O3
  • H donors: 1 H acceptors: 2 LogP: 5.4 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)C(=O)Nc1ccc(cc1)Br)OC(=O)N(c1ccccc1)C
  • InChi: 1S/C21H16BrClN2O3/c1-25(17-5-3-2-4-6-17)21(27)28-19-12-9-15(23)13-18(19)20(26)24-16-10-7-14(22)8-11-16/h2-13H,1H3,(H,24,26)
  • InChiKey: MTQQLJAQAVZIOA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0106 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0106 1 1
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0106 1 1
Mycobacterium tuberculosis Probable conserved integral membrane protein 0.002 0 0.5
Trypanosoma brucei protein kinase, putative 0.0106 1 1
Giardia lamblia Kinase, CMGC GSK 0.0106 1 1
Entamoeba histolytica protein kinase domain containing protein 0.0106 1 1
Entamoeba histolytica protein kinase domain containing protein 0.0106 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0106 1 1
Plasmodium falciparum glycogen synthase kinase 3 0.0106 1 1
Mycobacterium tuberculosis Probable integral membrane protein 0.002 0 0.5
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0097 0.8917 0.8386
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0106 1 1
Echinococcus granulosus CAAX prenyl protease 2 0.0097 0.8917 0.8386
Loa Loa (eye worm) hypothetical protein 0.0097 0.8917 0.8386
Mycobacterium ulcerans hypothetical protein 0.002 0 0.5
Onchocerca volvulus 0.0106 1 0.5
Mycobacterium tuberculosis Probable conserved integral membrane protein 0.002 0 0.5
Entamoeba histolytica protein kinase, putative 0.0106 1 1
Mycobacterium ulcerans integral membrane protein 0.002 0 0.5
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0106 1 1
Echinococcus multilocularis CAAX prenyl protease 2 0.0097 0.8917 0.8386
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0106 1 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0106 1 1
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0097 0.8917 0.8386
Plasmodium vivax glycogen synthase kinase 3, putative 0.0106 1 1
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0106 1 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.002 0 0.5
Echinococcus multilocularis protein kinase shaggy 0.0106 1 1
Mycobacterium ulcerans hypothetical protein 0.002 0 0.5
Chlamydia trachomatis hypothetical protein 0.002 0 0.5
Giardia lamblia Kinase, CMGC GSK 0.0106 1 1
Brugia malayi CAAX amino terminal protease family protein 0.0097 0.8917 0.8386
Treponema pallidum hypothetical protein 0.002 0 0.5
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0106 1 1
Entamoeba histolytica CAAX prenyl protease family 0.0097 0.8917 0.8917
Echinococcus granulosus protein kinase shaggy 0.0106 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 945.1 uM Cytotoxicity against human HepG2 cells assessed as reduction in cell viability after 24 hrs by MTS assay ChEMBL. 24953953
MIC (functional) = 32 uM Antimycobacterial activity against Mycobacterium tuberculosis H37Rv 331/88 assessed as complete growth inhibition after 21 days ChEMBL. 24953953
MIC (functional) = 32 uM Antimycobacterial activity against Mycobacterium tuberculosis H37Rv 331/88 assessed as complete growth inhibition after 14 days ChEMBL. 24953953

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

No literature references available for this target.

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