Detailed information for compound 155496

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 401.307 | Formula: C17H18Cl2N2O3S
  • H donors: 2 H acceptors: 2 LogP: 5.87 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1sc(cc1NC(=O)Nc1ccc(c(c1)Cl)Cl)C(C)(C)C
  • InChi: 1S/C17H18Cl2N2O3S/c1-17(2,3)13-8-12(14(25-13)15(22)24-4)21-16(23)20-9-5-6-10(18)11(19)7-9/h5-8H,1-4H3,(H2,20,21,23)
  • InChiKey: LUIFNGDVMPBRRM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 ulcerans hypothetical protein 0.1605 1 1
Trypanosoma cruzi Aminopeptidase M1, putative 0.0035 0 0.5
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0228 0.1229 0.5
Onchocerca volvulus 0.1431 0.8888 1
Mycobacterium tuberculosis Probable aminotransferase 0.1605 1 1
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0228 0.1229 1
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0035 0 0.5
Mycobacterium ulcerans L-lysine aminotransferase 0.0228 0.1229 0.1229
Echinococcus multilocularis Aminotransferase class III 0.0228 0.1229 1
Echinococcus granulosus ornithine aminotransferase 0.0228 0.1229 1
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0228 0.1229 0.1229
Echinococcus granulosus Aminotransferase class III 0.0228 0.1229 1
Echinococcus multilocularis ornithine aminotransferase 0.0228 0.1229 1
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.1605 1 1
Echinococcus multilocularis ornithine aminotransferase 0.0228 0.1229 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0035 0 0.5
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0228 0.1229 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.0035 0 0.5
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0035 0 0.5
Plasmodium vivax ornithine aminotransferase, putative 0.0228 0.1229 0.5
Mycobacterium ulcerans acetylornithine aminotransferase 0.0228 0.1229 0.1229
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0228 0.1229 0.5
Loa Loa (eye worm) pax transcription factor protein 2 0.1431 0.8888 1
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0035 0 0.5
Trypanosoma cruzi aminopeptidase, putative 0.0035 0 0.5
Mycobacterium ulcerans ornithine aminotransferase RocD1 and RocD2 0.0228 0.1229 0.1229
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.1605 1 1
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0228 0.1229 0.1229
Brugia malayi Pax transcription factor protein 2 0.1431 0.8888 1
Mycobacterium ulcerans glutamate-1-semialdehyde aminotransferase 0.0228 0.1229 0.1229
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0035 0 0.5
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.1605 1 1
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0228 0.1229 0.1383
Plasmodium falciparum ornithine aminotransferase 0.0228 0.1229 0.5
Entamoeba histolytica aminopeptidase, putative 0.0035 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 20000 nM Inhibition of Raf-1 ChEMBL. 18947905
IC50 (binding) = 20 uM Inhibitory concentration against raf kinase. ChEMBL. 11591521
IC50 (binding) = 20 uM Inhibitory concentration against raf kinase. ChEMBL. 11591521

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

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.