Detailed information for compound 1753653

Basic information

Technical information
  • TDR Targets ID: 1753653
  • Name: AIDS-094198
  • MW: 328.12 | Formula: C14H6BrN3O2
  • H donors: 0 H acceptors: 3 LogP: 1.67 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc2c(c1)C(=O)c1n2c(=O)c2c(n1)ccnc2
  • InChi: 1S/C14H6BrN3O2/c15-7-1-2-11-8(5-7)12(19)13-17-10-3-4-16-6-9(10)14(20)18(11)13/h1-6H
  • InChiKey: MIDDVCJFJSGVQD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • AIDS094198
  • 8-Bromo-10b-hydroindolino[1,2-a]pyridino[4,3-d]pyrimidine-6,11-dione

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
Entamoeba histolytica Pten 3-phosphoinositide phosphatase, putative 0.002 0 0.5
Loa Loa (eye worm) raf kinase 0.0479 0.5335 0.5335
Onchocerca volvulus 0.002 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0481 0.5362 1
Leishmania major malonyl-coa decarboxylase-like protein 0.0346 0.3787 1
Onchocerca volvulus 0.002 0 0.5
Onchocerca volvulus 0.002 0 0.5
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0346 0.3787 1
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) 0.0403 0.4452 0.8303
Echinococcus granulosus guanine nucleotide exchange factor VAV2 0.0034 0.0159 0.0297
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0034 0.0159 0.0297
Brugia malayi Variant SH3 domain containing protein 0.0034 0.0159 0.0159
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0403 0.4452 0.8303
Onchocerca volvulus 0.002 0 0.5
Onchocerca volvulus 0.002 0 0.5
Loa Loa (eye worm) RhoGAP domain-containing protein 0.0034 0.0159 0.0159
Onchocerca volvulus 0.002 0 0.5
Onchocerca volvulus 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.088 1 1
Echinococcus multilocularis guanine nucleotide exchange factor VAV2 0.0034 0.0159 0.0297
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.0273 0.2938 0.2938
Onchocerca volvulus 0.002 0 0.5
Onchocerca volvulus 0.002 0 0.5
Onchocerca volvulus 0.002 0 0.5
Entamoeba histolytica protein tyrosine phosphatase, putative 0.002 0 0.5
Giardia lamblia Protein tyrosine phosphatase 0.002 0 0.5
Onchocerca volvulus 0.002 0 0.5
Brugia malayi Raf kinase 0.0465 0.5167 0.5167
Trichomonas vaginalis pten, drome, putative 0.002 0 0.5
Onchocerca volvulus 0.002 0 0.5
Onchocerca volvulus 0.002 0 0.5
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0346 0.3787 1
Onchocerca volvulus 0.002 0 0.5
Onchocerca volvulus 0.002 0 0.5
Onchocerca volvulus 4.1 G protein, putative homolog 0.002 0 0.5
Echinococcus granulosus N chimaerin 0.0034 0.0159 0.0297
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0403 0.4452 0.8303
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0403 0.4452 0.8303
Onchocerca volvulus 0.002 0 0.5
Onchocerca volvulus 0.002 0 0.5
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0403 0.4452 0.4452
Echinococcus multilocularis N chimaerin 0.0034 0.0159 0.0297
Echinococcus granulosus raf serine:threonine protein kinase 0.0481 0.5362 1
Echinococcus multilocularis raf serine:threonine protein kinase 0.0481 0.5362 1
Brugia malayi RhoGAP domain containing protein 0.0034 0.0159 0.0159
Entamoeba histolytica protein tyrosine phosphatase, putative 0.002 0 0.5
Onchocerca volvulus 0.002 0 0.5
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.088 1 0.5
Onchocerca volvulus 0.002 0 0.5
Onchocerca volvulus 0.002 0 0.5
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0403 0.4452 0.8303
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0403 0.4452 0.4452
Onchocerca volvulus 0.002 0 0.5
Onchocerca volvulus 0.002 0 0.5
Schistosoma mansoni vav2 0.0034 0.0159 0.0297
Onchocerca volvulus 0.002 0 0.5
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0034 0.0159 0.0297
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0346 0.3787 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (ADMET) = 10 % Inhibition of human recombinant CYP2C9 at 10 uM incubated for 80 mins at 37 degC using 7-methoxy-4-trifluoromethylcoumarin substrate ChEMBL. 23360475
Inhibition (ADMET) = 14 % Inhibition of human recombinant CYP3A4 at 10 uM incubated for 30 mins at 37 degC using 7-benzyloxy-4-(trifluoromethyl)coumarin substrate ChEMBL. 23360475
Inhibition (ADMET) = 16 % Inhibition of human recombinant CYP2C19 at 10 uM incubated for 60 mins at 37 degC using 3-cyano-7-ethoxycoumarin substrate ChEMBL. 23360475
MBC90 (functional) = 0.25 ug ml-1 Antitubercular activity against Mycobacterium tuberculosis H37Rv incubated at 37 degC for 7 days by microplate alamar blue assay ChEMBL. 23360475
MIC (functional) = 0.5 ug ml-1 Antitubercular activity against Mycobacterium tuberculosis H37Rv incubated at 37 degC for 14 days in presence of 40% human serum by microplate alamar blue assay ChEMBL. 23360475
MIC (functional) = 1 ug ml-1 Antitubercular activity against Mycobacterium tuberculosis H37Rv incubated at 37 degC for 7 days by microplate alamar blue assay ChEMBL. 23360475
MIC=>90 (functional) > 50 ug ml-1 Antitubercular activity against non-replicating Mycobacterium tuberculosis H37Rv incubated for 10 days by LORA method ChEMBL. 23360475

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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