Detailed information for compound 1806913

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 377.824 | Formula: C21H16ClN3O2
  • H donors: 2 H acceptors: 2 LogP: 3.93 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1cccc(c1)C(=O)N/N=C\1/C2C=CC=CC2C(=O)c2c1cc(Cl)cc2
  • InChi: 1S/C21H16ClN3O2/c22-13-8-9-17-18(11-13)19(15-6-1-2-7-16(15)20(17)26)24-25-21(27)12-4-3-5-14(23)10-12/h1-11,15-16H,23H2,(H,25,27)/b24-19-
  • InChiKey: JKQVGXSXQYCQTC-CLCOLTQESA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Gamma-amino-N-butyrate transaminase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor Get druggable targets OG5_129508 All targets in OG5_129508
Mycobacterium ulcerans L-lysine aminotransferase Get druggable targets OG5_129508 All targets in OG5_129508
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) Get druggable targets OG5_129508 All targets in OG5_129508
Candida albicans one of two potential aminotransferase genes Get druggable targets OG5_129508 All targets in OG5_129508
Candida albicans one of two potential aminotransferase genes similar to S. cerevisiae UGA1 (YGR019W) gamma-aminobutyrate (GABA) transaminase Get druggable targets OG5_129508 All targets in OG5_129508
Candida albicans one of two potential aminotransferase genes Get druggable targets OG5_129508 All targets in OG5_129508
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 lamin 0.0027 0.0387 0.0017
Plasmodium falciparum ornithine aminotransferase 0.0026 0.0371 0.5
Mycobacterium leprae Probable 4-aminobutyrate aminotransferase GabT (GAMMA-AMINO-N-BUTYRATE TRANSAMINASE) (GABA TRANSAMINASE) (GLUTAMATE:SUCCINIC SEM 0.0026 0.0371 0.5
Schistosoma mansoni intermediate filament proteins 0.0027 0.0387 0.0219
Echinococcus multilocularis musashi 0.0027 0.0387 0.0017
Onchocerca volvulus 0.0049 0.1082 1
Trichomonas vaginalis AGC family protein kinase 0.005 0.1122 1
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0387 0.0444
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0387 0.3449
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0026 0.0371 0.5
Echinococcus granulosus intermediate filament protein 0.0027 0.0387 0.0017
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0387 0.3449
Trichomonas vaginalis AGC family protein kinase 0.005 0.1122 1
Schistosoma mansoni cellular tumor antigen P53 0.0049 0.1082 0.9468
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0026 0.0371 0.5
Entamoeba histolytica protein kinase, putative 0.005 0.1122 0.5
Echinococcus multilocularis lamin dm0 0.0027 0.0387 0.0017
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0293 0.8723 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.1082 0.9643
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.005 0.1122 1
Trichomonas vaginalis AGC family protein kinase 0.005 0.1122 1
Mycobacterium leprae PROBABLE GLUTAMATE-1-SEMIALDEHYDE 2,1-AMINOMUTASE HEML (GSA) (GLUTAMATE-1-SEMIALDEHYDE AMINOTRANSFERASE) (GSA-AT) 0.0026 0.0371 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.0387 0.3449
Echinococcus granulosus 3-phosphoinositide-dependent protein kinase 1 0.005 0.1122 0.0781
Mycobacterium ulcerans L-lysine aminotransferase 0.0293 0.8723 1
Brugia malayi intermediate filament protein 0.0027 0.0387 0.0444
Echinococcus multilocularis 3 phosphoinositide dependent protein kinase 1 0.005 0.1122 0.0781
Echinococcus granulosus lamin dm0 0.0027 0.0387 0.0017
Schistosoma mansoni lamin 0.0027 0.0387 0.0219
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0293 0.8723 1
Echinococcus multilocularis lamin 0.0027 0.0387 0.0017
Loa Loa (eye worm) hypothetical protein 0.0026 0.0372 0.3313
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.005 0.1122 1
Mycobacterium leprae Probable Acetylornithine aminotransferase ArgD 0.0026 0.0371 0.5
Echinococcus multilocularis tumor protein p63 0.0334 1 1
Brugia malayi Protein kinase domain containing protein 0.005 0.1122 0.1287
Brugia malayi phosphoinositide-dependent protein kinase I 0.005 0.1122 0.1287
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0026 0.0371 0.5
Plasmodium vivax ornithine aminotransferase, putative 0.0026 0.0371 0.5
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0026 0.0371 0.5
Schistosoma mansoni serine/threonine protein kinase 0.005 0.1122 1
Schistosoma mansoni lamin 0.0027 0.0387 0.0219

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.46 uM Inhibition of Rattus norvegicus (rat) brain gamma-amino butyrate aminotransferase using gamma-amino butyrate as substrate assessed as decrease in NADPH generation after 30 min by spectrophotometric analysis ChEMBL. No reference

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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