Detailed information for compound 972786

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 446.318 | Formula: C19H16BrN3O3S
  • H donors: 1 H acceptors: 2 LogP: 4.42 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1OC)OC)c1nnc(s1)c1c[nH]c2c1cc(Br)cc2
  • InChi: 1S/C19H16BrN3O3S/c1-24-15-6-10(7-16(25-2)17(15)26-3)18-22-23-19(27-18)13-9-21-14-5-4-11(20)8-12(13)14/h4-9,21H,1-3H3
  • InChiKey: NILPPVJHPJVKQN-UHFFFAOYSA-N  

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
Brugia malayi Protein-tyrosine phosphatase containing protein 0.1145 0.2564 0.2564
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1923 0.4523 1
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.4099 1 0.5
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.1688 0.393 0.393
Trichomonas vaginalis Sialidase-1 precursor, putative 0.1132 0.2532 0.3513
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.4099 1 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.4099 1 1
Brugia malayi CHE-14 protein 0.1688 0.393 0.393
Schistosoma mansoni patched 1 0.1688 0.393 0.1837
Trichomonas vaginalis conserved hypothetical protein 0.1688 0.393 0.8068
Echinococcus multilocularis Niemann Pick C1 protein 0.1688 0.393 0.1837
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1923 0.4523 1
Echinococcus multilocularis protein dispatched 1 0.1688 0.393 0.1837
Schistosoma mansoni niemann-pick C1 (NPC1) 0.1688 0.393 0.1837
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.4099 1 1
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.4099 1 1
Echinococcus multilocularis protein patched 0.1688 0.393 0.1837
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.4099 1 1
Loa Loa (eye worm) hypothetical protein 0.1688 0.393 0.393
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.4099 1 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.1145 0.2564 0.2564
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.4099 1 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1923 0.4523 1
Echinococcus granulosus Niemann Pick C1 protein 0.1688 0.393 0.1837
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.1923 0.4523 0.5
Trichomonas vaginalis conserved hypothetical protein 0.1132 0.2532 0.3513
Echinococcus granulosus Protein patched homolog 1 0.1688 0.393 0.1837
Loa Loa (eye worm) hypothetical protein 0.4099 1 1
Echinococcus granulosus sterol regulatory element binding protein 0.1688 0.393 0.1837
Echinococcus multilocularis sterol regulatory element binding protein 0.1688 0.393 0.1837

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 19.1 uM Cytotoxicity against human MDA-MB-231 cells after 48 hrs by MTT assay ChEMBL. 20692741
IC50 (functional) = 58.4 uM Cytotoxicity against human DU145 cells after 48 hrs by MTT assay ChEMBL. 20692741
IC50 (functional) = 66.4 uM Cytotoxicity against human LNCAP cells after 48 hrs by MTT assay ChEMBL. 20692741
IC50 (functional) = 95.4 uM Cytotoxicity against human PC3 cells after 48 hrs by MTT assay ChEMBL. 20692741
IC50 (functional) = 594.7 uM Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay ChEMBL. 20692741
IC50 (functional) > 1000 uM Cytotoxicity against human MIAPaCa2 cells after 48 hrs by MTT assay ChEMBL. 20692741

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 20692741

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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