Detailed information for compound 1547699

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 484.374 | Formula: C25H23Cl2N3O3
  • H donors: 0 H acceptors: 2 LogP: 6.64 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1nc2n(c1N(C(=O)c1cccc(c1)OC)C)cccc2OCc1cc(Cl)cc(c1)Cl
  • InChi: 1S/C25H23Cl2N3O3/c1-4-21-24(29(2)25(31)17-7-5-8-20(13-17)32-3)30-10-6-9-22(23(30)28-21)33-15-16-11-18(26)14-19(27)12-16/h5-14H,4,15H2,1-3H3
  • InChiKey: QBEHPNBNSMKPSS-UHFFFAOYSA-N  


Substructure search Similarity search

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
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0251 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0038 0.0251 0.0251
Brugia malayi beta-lactamase family protein 0.0038 0.0251 0.0798
Mycobacterium ulcerans L-lysine aminotransferase 0.0263 0.3151 1
Trichomonas vaginalis esterase, putative 0.0038 0.0251 1
Mycobacterium tuberculosis Conserved protein 0.0038 0.0251 0.0798
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0263 0.3151 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0038 0.0251 0.0798
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0038 0.0251 1
Echinococcus granulosus ornithine aminotransferase 0.0023 0.0058 0.2304
Mycobacterium ulcerans ornithine aminotransferase RocD1 and RocD2 0.0023 0.0058 0.0184
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0251 1
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0023 0.0058 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.0251 1
Toxoplasma gondii ABC1 family protein 0.0038 0.0251 1
Brugia malayi beta-lactamase 0.0038 0.0251 0.0798
Mycobacterium tuberculosis Probable acetylornithine aminotransferase ArgD 0.0023 0.0058 0.0184
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0251 1
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0251 1
Mycobacterium tuberculosis Probable aminotransferase 0.0023 0.0058 0.0184
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0038 0.0251 0.0798
Onchocerca volvulus 0.0038 0.0251 0.5
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0023 0.0058 0.2304
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0251 1
Mycobacterium ulcerans hypothetical protein 0.0038 0.0251 0.0798
Loa Loa (eye worm) hypothetical protein 0.0038 0.0251 1
Onchocerca volvulus 0.0038 0.0251 0.5
Mycobacterium ulcerans glutamate-1-semialdehyde aminotransferase 0.0023 0.0058 0.0184
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0023 0.0058 0.0184
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0023 0.0058 0.2304
Mycobacterium tuberculosis Conserved protein 0.0038 0.0251 0.0798
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0023 0.0058 0.5
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0023 0.0058 0.0184
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0023 0.0058 0.0184
Echinococcus multilocularis Aminotransferase class III 0.0023 0.0058 0.0058
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0251 1
Leishmania major hypothetical protein, conserved 0.0038 0.0251 1
Plasmodium falciparum ornithine aminotransferase 0.0023 0.0058 0.5
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0263 0.3151 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0038 0.0251 0.0798
Mycobacterium tuberculosis Probable lipase LipD 0.0038 0.0251 0.0798
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0038 0.0251 0.0798
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0245 0.2925 0.9284
Loa Loa (eye worm) hypothetical protein 0.0038 0.0251 1
Mycobacterium leprae Probable lipase LipE 0.0038 0.0251 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0019 0 0.5
Mycobacterium tuberculosis Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at) 0.0023 0.0058 0.0184
Onchocerca volvulus 0.0038 0.0251 0.5
Loa Loa (eye worm) beta-lactamase 0.0038 0.0251 1
Mycobacterium tuberculosis Probable lipase LipE 0.0038 0.0251 0.0798
Trypanosoma brucei hypothetical protein, conserved 0.0038 0.0251 1
Mycobacterium tuberculosis Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase) 0.0023 0.0058 0.0184
Mycobacterium ulcerans hypothetical protein 0.0023 0.0058 0.0184
Loa Loa (eye worm) hypothetical protein 0.0038 0.0251 1
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0023 0.0058 0.0184
Loa Loa (eye worm) hypothetical protein 0.0038 0.0251 1
Mycobacterium ulcerans lipase LipD 0.0038 0.0251 0.0798
Mycobacterium tuberculosis Conserved protein 0.0038 0.0251 0.0798
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0038 0.0251 0.0798
Echinococcus multilocularis ornithine aminotransferase 0.0023 0.0058 0.0058
Mycobacterium ulcerans esterase/lipase LipP 0.0038 0.0251 0.0798
Brugia malayi beta-lactamase family protein 0.0038 0.0251 0.0798
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0251 1
Giardia lamblia DINP protein human, muc B family 0.0019 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0251 1
Echinococcus granulosus Aminotransferase class III 0.0023 0.0058 0.2304
Mycobacterium leprae conserved hypothetical protein 0.0038 0.0251 1
Mycobacterium ulcerans acetylornithine aminotransferase 0.0023 0.0058 0.0184
Plasmodium vivax hypothetical protein, conserved 0.0038 0.0251 1
Mycobacterium tuberculosis Probable hydrolase 0.0038 0.0251 0.0798
Loa Loa (eye worm) hypothetical protein 0.0038 0.0251 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0038 0.0251 1
Echinococcus multilocularis ornithine aminotransferase 0.0023 0.0058 0.0058
Mycobacterium tuberculosis Probable esterase LipL 0.0038 0.0251 0.0798
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0251 1
Mycobacterium ulcerans beta-lactamase 0.0038 0.0251 0.0798

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] 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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