Detailed information for compound 202492

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 339.208 | Formula: C13H11BrN2O2S
  • H donors: 1 H acceptors: 1 LogP: 2.89 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1=CSC(c2n1c(=C)on2)(O)c1ccc(cc1)Br
  • InChi: 1S/C13H11BrN2O2S/c1-8-7-19-13(17,10-3-5-11(14)6-4-10)12-15-18-9(2)16(8)12/h3-7,17H,2H2,1H3
  • InChiKey: QLPDLXRHUAOXQD-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
Mycobacterium tuberculosis Transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B) 0.0154 0.0217 0.0446
Chlamydia trachomatis transglycolase/transpeptidase 0.1448 0.9334 1
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0369 0.1731 0.3558
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0783 0.4645 0.8451
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.0179 0.0393 1
Mycobacterium ulcerans penicillin-binding protein PbpA 0.0814 0.4866 0.5459
Plasmodium vivax hypoxanthine-guanine phosphoribosyltransferase, putative 0.0179 0.0393 0.5
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.0814 0.4866 0.8854
Mycobacterium tuberculosis Hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (imp pyrophosphor 0.0137 0.0098 0.0201
Loa Loa (eye worm) hypothetical protein 0.0433 0.218 1
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0275 0.1068 0.2195
Toxoplasma gondii hypoxanthine-xanthine-guanine phosphoribosyl transferase HXGPRT 0.0179 0.0393 0.5
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.0257 0.0941 0.1055
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0179 0.0393 0.5
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0179 0.0393 0.5
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.0179 0.0393 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0903 0.5497 1
Loa Loa (eye worm) hypothetical protein 0.0433 0.218 1
Onchocerca volvulus 0.0433 0.218 1
Brugia malayi hypothetical protein 0.0433 0.218 1
Loa Loa (eye worm) hypothetical protein 0.0307 0.1294 0.4366
Mycobacterium leprae Probable hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (IMP pho 0.0137 0.0098 0.0178
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0386 0.1848 0.3361
Mycobacterium tuberculosis Class a beta-lactamase BlaC 0.0257 0.0941 0.1933
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase, putative 0.0179 0.0393 1
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0179 0.0393 0.5
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.0179 0.0393 0.5
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.0179 0.0393 0.5
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0179 0.0393 0.5
Onchocerca volvulus 0.0238 0.081 0.2334
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0369 0.1731 0.315
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0903 0.5497 1
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0783 0.4645 0.5211
Plasmodium falciparum hypoxanthine-guanine phosphoribosyltransferase 0.0179 0.0393 0.5
Mycobacterium ulcerans hypoxanthine-guanine phosphoribosyltransferase Hpt 0.0179 0.0393 0.0441
Mycobacterium leprae Probable transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B) 0.0154 0.0217 0.0395
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0783 0.4645 0.9546
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.0179 0.0393 1
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.1448 0.9334 0.5
Giardia lamblia Guanine phosphoribosyltransferase 0.0179 0.0393 0.5
Treponema pallidum penicillin-binding protein (pbp-1) 0.1448 0.9334 0.9319
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.0179 0.0393 0.5
Mycobacterium ulcerans serine/threonine-protein kinase B PknB 0.0154 0.0217 0.0243
Leishmania major hypoxanthine-guanine phosphoribosyltransferase 0.0179 0.0393 0.5
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0903 0.5497 0.6166
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0369 0.1731 0.1942
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.0814 0.4866 1
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0386 0.1848 0.3797
Leishmania major xanthine phosphoribosyltransferase 0.0179 0.0393 0.5
Brugia malayi Pre-SET motif family protein 0.0209 0.0606 0.1194
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0179 0.0393 0.5
Treponema pallidum penicillin-binding protein (pbp-2) 0.0903 0.5497 0.5397
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0179 0.0393 0.5
Trichomonas vaginalis set domain proteins, putative 0.0238 0.081 0.0817
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.1389 0.8915 1

Activities

Activity type Activity value Assay description Source Reference
Decrease (functional) = 18 % Negative chronotropic activity in isolated guinea pig right atrium. ChEMBL. 12139458
Decrease (functional) = 97 % Negative inotropic activity in isolated guinea pig left atrium. ChEMBL. 12139458
EC50 (functional) = 0.32 uM Effective drug concentration for negative inotropic activity was determined; Range is from 0.23-0.43 (10e-6 M) ChEMBL. 12139458
Inhibition (functional) = 12 % Percent inhibition of calcium-induced contraction on K+-depolarized guinea-pig aortic strip at 5 x 10 e-5M ChEMBL. 12139458
ND (functional) 0 Effective concentration for negative chronotropic activity; No Data. ChEMBL. 12139458
ND (functional) 0 Vasorelaxant activity from log concentration-response curves; No Data. ChEMBL. 12139458

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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