Detailed information for compound 1720355

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 370.444 | Formula: C24H22N2O2
  • H donors: 0 H acceptors: 2 LogP: 6.24 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(C)(C)C)Oc1ccc(cc1)c1c(nc2n1cccc2)c1ccccc1
  • InChi: 1S/C24H22N2O2/c1-24(2,3)23(27)28-19-14-12-18(13-15-19)22-21(17-9-5-4-6-10-17)25-20-11-7-8-16-26(20)22/h4-16H,1-3H3
  • InChiKey: NEKJAWUEASJZHO-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
Echinococcus multilocularis ornithine aminotransferase 0.0255 0.1244 1
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.1793 1 1
Echinococcus multilocularis ornithine aminotransferase 0.0255 0.1244 1
Echinococcus granulosus ornithine aminotransferase 0.0255 0.1244 1
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0255 0.1244 0.1244
Echinococcus granulosus Aminotransferase class III 0.0255 0.1244 1
Mycobacterium ulcerans L-lysine aminotransferase 0.0255 0.1244 0.1244
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0036 0 0.5
Echinococcus multilocularis Aminotransferase class III 0.0255 0.1244 1
Mycobacterium ulcerans hypothetical protein 0.1793 1 1
Trypanosoma cruzi Aminopeptidase M1, putative 0.0036 0 0.5
Onchocerca volvulus 0.1503 0.8347 1
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0255 0.1244 0.5
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0255 0.1244 1
Mycobacterium tuberculosis Probable aminotransferase 0.1793 1 1
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.1793 1 1
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0255 0.1244 0.1491
Plasmodium falciparum ornithine aminotransferase 0.0255 0.1244 0.5
Entamoeba histolytica aminopeptidase, putative 0.0036 0 0.5
Brugia malayi Pax transcription factor protein 2 0.1503 0.8347 1
Mycobacterium ulcerans glutamate-1-semialdehyde aminotransferase 0.0255 0.1244 0.1244
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0036 0 0.5
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0036 0 0.5
Loa Loa (eye worm) pax transcription factor protein 2 0.1503 0.8347 1
Mycobacterium ulcerans ornithine aminotransferase RocD1 and RocD2 0.0255 0.1244 0.1244
Trypanosoma cruzi aminopeptidase, putative 0.0036 0 0.5
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.1793 1 1
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0255 0.1244 0.1244
Trypanosoma brucei Aminopeptidase M1, putative 0.0036 0 0.5
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0255 0.1244 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.0036 0 0.5
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0036 0 0.5
Mycobacterium ulcerans acetylornithine aminotransferase 0.0255 0.1244 0.1244
Plasmodium vivax ornithine aminotransferase, putative 0.0255 0.1244 0.5
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0255 0.1244 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 7 uM Antileishmanial activity against promastigote form of Leishmania major MHOM/IL/81/BNI after 96 hrs by resazurin-based spectrofluorimetric method ChEMBL. 23164660
IC50 (ADMET) = 38 uM Cytotoxicity against human HeLa cells after 96 hrs by resazurin-based spectrofluorimetric method ChEMBL. 23164660
Inhibition (functional) = 95 % Antileishmanial activity against amastigote form of Leishmania major MHOM/IL/81/BNI infected in Balb/c mouse peritoneal macrophages assessed as inhibition of intracellular amastigote burden at 10 uM after 48 hrs by May-Grunwald-Geimsa staining ChEMBL. 23164660

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Leishmania major ChEMBL23 23164660

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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