Detailed information for compound 1427695

Basic information

Technical information
  • TDR Targets ID: 1427695
  • Name: 3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl] benzamide
  • MW: 263.723 | Formula: C13H14ClN3O
  • H donors: 1 H acceptors: 2 LogP: 2.03 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)C(=O)NCc1cn(nc1C)C
  • InChi: 1S/C13H14ClN3O/c1-9-11(8-17(2)16-9)7-15-13(18)10-4-3-5-12(14)6-10/h3-6,8H,7H2,1-2H3,(H,15,18)
  • InChiKey: FNUUDAAUCNUSRB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-chloro-N-[(1,3-dimethyl-4-pyrazolyl)methyl]benzamide
  • SMR000144491
  • ZINC01055606
  • IVK/9214343
  • 3-chloro-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]benzamide
  • MLS000538454

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0284 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0284 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0284 1 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0284 1 1
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0082 0 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0284 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0284 1 1
Onchocerca volvulus 0.0284 1 1
Entamoeba histolytica aldose reductase, putative 0.0284 1 1
Echinococcus granulosus aldo keto reductase 0.0284 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0284 1 1
Trypanosoma brucei prostaglandin f synthase 0.0284 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0284 1 1
Loa Loa (eye worm) hypothetical protein 0.0284 1 1
Onchocerca volvulus 0.0284 1 1
Plasmodium falciparum aldo-keto reductase, putative 0.0082 0 0.5
Plasmodium falciparum aldehyde reductase, putative 0.0082 0 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0284 1 1
Schistosoma mansoni aldo-keto reductase 0.0284 1 1
Onchocerca volvulus 0.0284 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0284 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0284 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0284 1 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0284 1 1
Echinococcus multilocularis aldo keto reductase 0.0284 1 1
Loa Loa (eye worm) oxidoreductase 0.0284 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0284 1 1
Onchocerca volvulus 0.0284 1 1
Giardia lamblia Aldose reductase 0.0284 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0284 1 1
Loa Loa (eye worm) oxidoreductase 0.0284 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0284 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0284 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0284 1 1
Schistosoma mansoni aldo-keto reductase 0.0284 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0284 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0284 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0284 1 1
Giardia lamblia Aldose reductase 0.0284 1 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0202 0.5922 0.5922
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0284 1 1
Entamoeba histolytica aldose reductase, putative 0.0284 1 1
Trypanosoma cruzi aldo-keto reductase 0.0284 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0284 1 1
Loa Loa (eye worm) oxidoreductase 0.0284 1 1
Trypanosoma brucei aldo-keto reductase, putative 0.0284 1 1
Echinococcus granulosus hypothetical protein 0.0284 1 1
Echinococcus granulosus aldehyde reductase 0.0202 0.5922 0.5922
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0284 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0284 1 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0284 1 1
Echinococcus multilocularis aldo keto reductase 0.0284 1 1
Echinococcus granulosus aldo keto reductase 0.0284 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0284 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0284 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0284 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0284 1 1
Onchocerca volvulus 0.0284 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0284 1 1
Onchocerca volvulus 0.0284 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0284 1 1
Schistosoma mansoni pol-related 0.0284 1 1
Loa Loa (eye worm) oxidoreductase 0.0284 1 1
Echinococcus multilocularis aldo keto reductase 0.0284 1 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0284 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0284 1 1
Echinococcus granulosus aldo keto reductase 0.0284 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0284 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0284 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0284 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0284 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0284 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0284 1 1
Toxoplasma gondii aldose reductase, putative 0.0284 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0284 1 1
Echinococcus multilocularis aldo keto reductase 0.0284 1 1
Loa Loa (eye worm) oxidoreductase 0.0284 1 1
Entamoeba histolytica aldose reductase, putative 0.0284 1 1
Leishmania major prostaglandin f synthase, putative 0.0284 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0284 1 1
Leishmania major aldo-keto reductase-like protein 0.0284 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0284 1 1
Plasmodium vivax aldehyde reductase, putative 0.0082 0 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0284 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0284 1 1
Mycobacterium ulcerans oxidoreductase 0.0284 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0284 1 1
Echinococcus multilocularis aldehyde reductase 0.0202 0.5922 0.5922

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7943 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
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 44.6684 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

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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