Detailed information for compound 1378195

Basic information

Technical information
  • TDR Targets ID: 1378195
  • Name: 2-[2-[[3-(2-methylpropylcarbamoyl)phenyl]carb amoyl]phenyl]benzoic acid
  • MW: 416.469 | Formula: C25H24N2O4
  • H donors: 3 H acceptors: 4 LogP: 4.52 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CNC(=O)c1cccc(c1)NC(=O)c1ccccc1c1ccccc1C(=O)O)C
  • InChi: 1S/C25H24N2O4/c1-16(2)15-26-23(28)17-8-7-9-18(14-17)27-24(29)21-12-5-3-10-19(21)20-11-4-6-13-22(20)25(30)31/h3-14,16H,15H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)
  • InChiKey: BYWWLTIFQWGQFH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[2-[[3-(isobutylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid
  • 2-[2-[[[3-[(isobutylamino)-oxomethyl]phenyl]amino]-oxomethyl]phenyl]benzoic acid
  • BIM-0042106.P001
  • MLS001184025
  • SMR000502884
  • Oprea1_178985
  • CBMicro_042235
  • STK156504

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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 alpha-glucosidase, putative 0.0134 0.0482 0.1851
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0195 0.098 1
Echinococcus multilocularis neutral alpha glucosidase AB 0.0195 0.098 0.0354
Echinococcus multilocularis lysosomal alpha glucosidase 0.1298 1 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0195 0.098 0.0523
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0195 0.098 0.3907
Mycobacterium ulcerans alpha-L-fucosidase 0.0856 0.6384 1
Echinococcus granulosus survival motor neuron protein 1 0.0228 0.1253 0.0646
Brugia malayi Alpha-L-fucosidase family protein 0.0856 0.6384 0.6201
Trichomonas vaginalis alpha-glucosidase, putative 0.0134 0.0482 0.1851
Trichomonas vaginalis alpha-glucosidase, putative 0.0195 0.098 0.3907
Echinococcus granulosus neutral alpha glucosidase AB 0.0195 0.098 0.0354
Echinococcus multilocularis fucosidase, alpha L 1, tissue 0.0856 0.6384 0.6134
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0292 0.1771 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0195 0.098 0.3907
Loa Loa (eye worm) hypothetical protein 0.0134 0.0482 0.0482
Leishmania major mitochondrial DNA polymerase beta 0.0292 0.1771 1
Loa Loa (eye worm) hypothetical protein 0.0228 0.1253 0.1253
Trichomonas vaginalis maltase-glucoamylase, putative 0.0195 0.098 0.3907
Brugia malayi Amylo-alpha-1,6-glucosidase family protein 0.0155 0.0649 0.0175
Echinococcus granulosus fucosidase alpha L 1 tissue 0.0856 0.6384 0.6134
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0292 0.1771 1
Loa Loa (eye worm) alpha-L-fucosidase 0.0856 0.6384 0.6384
Echinococcus granulosus lysosomal alpha glucosidase 0.1298 1 1
Giardia lamblia 4-alpha-glucanotransferase, amylo-alpha-1,6-glucosidase 0.0155 0.0649 0.5
Leishmania major alpha glucosidase II subunit, putative 0.0195 0.098 0.3862
Loa Loa (eye worm) hypothetical protein 0.0155 0.0649 0.0649
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0138 0.0514 0.025
Trichomonas vaginalis alpha-glucosidase, putative 0.0195 0.098 0.3907
Onchocerca volvulus 0.0939 0.7062 1
Echinococcus multilocularis survival motor neuron protein 1 0.0228 0.1253 0.0646
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0134 0.0482 0.1851
Echinococcus multilocularis lysosomal alpha glucosidase 0.1298 1 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0195 0.098 0.3907
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.1298 1 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0195 0.098 0.3907
Entamoeba histolytica glycogen debranching enzyme, putative 0.0155 0.0649 0.3353
Schistosoma mansoni alpha-glucosidase 0.1237 0.9502 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.1656 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0134 0.0482 0.1851
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0195 0.098 1
Trichomonas vaginalis glycogen debranching enzyme, putative 0.0155 0.0649 0.254
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0375 0.2455 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0134 0.0482 0.1851
Trichomonas vaginalis alpha-glucosidase, putative 0.0134 0.0482 0.1851
Trichomonas vaginalis maltase-glucoamylase, putative 0.0134 0.0482 0.1851
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0138 0.0514 0.025
Trichomonas vaginalis alpha-glucosidase, putative 0.0134 0.0482 0.1851
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0375 0.2455 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0195 0.098 0.098
Trichomonas vaginalis glycogen debranching enzyme, putative 0.0155 0.0649 0.254
Trichomonas vaginalis sucrase-isomaltase, putative 0.0195 0.098 0.3907
Schistosoma mansoni alpha glucosidase 0.0195 0.098 0.0741
Trypanosoma cruzi hypothetical protein, conserved 0.0195 0.098 0.3862
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0138 0.0514 0.025
Trypanosoma brucei glucosidase, putative 0.0195 0.098 0.3862
Brugia malayi hypothetical protein 0.0228 0.1253 0.081
Schistosoma mansoni alpha-l-fucosidase 0.0856 0.6384 0.6613
Schistosoma mansoni alpha-glucosidase 0.1237 0.9502 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0292 0.1771 1
Trypanosoma cruzi hypothetical protein, conserved 0.0195 0.098 0.3862
Schistosoma mansoni hypothetical protein 0.0199 0.101 0.0774
Trichomonas vaginalis alpha-glucosidase, putative 0.0195 0.098 0.3907
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0195 0.098 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 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) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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