Detailed information for compound 1878868

Basic information

Technical information
  • TDR Targets ID: 1878868
  • Name: 2-chloro-N-[(2-propan-2-yloxyphenyl)methylide neamino]benzamide
  • MW: 316.782 | Formula: C17H17ClN2O2
  • H donors: 1 H acceptors: 1 LogP: 4.23 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(Oc1ccccc1/C=N/NC(=O)c1ccccc1Cl)C
  • InChi: 1S/C17H17ClN2O2/c1-12(2)22-16-10-6-3-7-13(16)11-19-20-17(21)14-8-4-5-9-15(14)18/h3-12H,1-2H3,(H,20,21)/b19-11+
  • InChiKey: LVQFLXDTNBWCLE-YBFXNURJSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-chloro-N-[(2-isopropoxyphenyl)methyleneamino]benzamide
  • 2-chloro-N-[(2-isopropoxybenzylidene)amino]benzamide
  • T0514-7570
  • MLS000516623
  • SMR000342729

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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 Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0078 0.1475 1
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0078 0.1475 1
Mycobacterium leprae Probable lipase LipE 0.0043 0 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0078 0.1475 0.1559
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0078 0.1475 0.1559
Loa Loa (eye worm) hypothetical protein 0.0051 0.0304 0.0367
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0078 0.1475 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0078 0.1475 0.1559
Loa Loa (eye worm) aminopeptidase N 0.0078 0.1475 0.178
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0078 0.1475 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0078 0.1475 0.1559
Trypanosoma brucei Aminopeptidase M1, putative 0.0078 0.1475 1
Trypanosoma cruzi Aminopeptidase M1, putative 0.0078 0.1475 1
Loa Loa (eye worm) hypothetical protein 0.0187 0.6129 0.7394
Mycobacterium ulcerans aminopeptidase N PepN 0.0078 0.1475 1
Trypanosoma cruzi aminopeptidase, putative 0.0078 0.1475 1
Onchocerca volvulus 0.0078 0.1475 0.1559
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0078 0.1475 0.1559
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0078 0.1475 0.1559
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0078 0.1475 0.1559
Toxoplasma gondii ABC1 family protein 0.0043 0 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.0078 0.1475 1
Entamoeba histolytica aminopeptidase, putative 0.0078 0.1475 0.5
Onchocerca volvulus 0.0265 0.946 1
Echinococcus granulosus aminopeptidase N 0.0265 0.946 1
Loa Loa (eye worm) peptidase family M1 containing protein 0.0215 0.73 0.8807
Brugia malayi Peptidase family M1 containing protein 0.0078 0.1475 0.1559
Echinococcus multilocularis aminopeptidase N 0.0265 0.946 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0304 0.0367
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0051 0.0304 0.0321
Brugia malayi Peptidase family M1 containing protein 0.0265 0.946 1
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0078 0.1475 1
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0078 0.1475 1
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0078 0.1475 1
Mycobacterium leprae conserved hypothetical protein 0.0043 0 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0078 0.1475 0.1559
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0078 0.1475 0.1559
Plasmodium vivax hypothetical protein, conserved 0.0043 0 0.5
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0051 0.0304 0.2061
Loa Loa (eye worm) hypothetical protein 0.0238 0.8289 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0078 0.1475 1
Brugia malayi hypothetical protein 0.0078 0.1475 0.1559
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0078 0.1475 0.1559
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0051 0.0304 0.2061

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 19.9526 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
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 37.933 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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