Detailed information for compound 142942

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 371.432 | Formula: C23H21N3O2
  • H donors: 1 H acceptors: 2 LogP: 3.59 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(Cn1c(=O)[nH]c(=O)c2c1cn(c2)CC1=Cc2c3c1cccc3ccc2)C
  • InChi: 1S/C23H21N3O2/c1-14(2)10-26-20-13-25(12-19(20)22(27)24-23(26)28)11-17-9-16-7-3-5-15-6-4-8-18(17)21(15)16/h3-9,12-14H,10-11H2,1-2H3,(H,24,27,28)
  • InChiKey: BXWQOIQGPVHUGH-UHFFFAOYSA-N  

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
Onchocerca volvulus Putative sulfate transporter 0.0199 0.0701 1
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.0948 0.4642 1
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1411 0.7079 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1762 0.8922 0.5
Mycobacterium leprae Probable transmembrane transport protein 0.023 0.0863 0.1219
Toxoplasma gondii hypothetical protein 0.0813 0.3933 0.5
Trichomonas vaginalis conserved hypothetical protein 0.1477 0.7423 1
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.0069 0.0014 0.5
Mycobacterium ulcerans carbonic anhydrase 0.1411 0.7079 0.9536
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1762 0.8922 1
Echinococcus granulosus carbonic anhydrase 0.0813 0.3933 0.4399
Wolbachia endosymbiont of Brugia malayi 2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase 0.0069 0.0014 0.5
Trypanosoma brucei carbonic anhydrase-like protein 0.1762 0.8922 0.5
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1762 0.8922 1
Echinococcus granulosus carbonic anhydrase II 0.1762 0.8922 1
Loa Loa (eye worm) carbonic anhydrase 3 0.1762 0.8922 0.8223
Brugia malayi Putative carbonic anhydrase 5 precursor 0.1762 0.8922 1
Schistosoma mansoni carbonic anhydrase 0.1411 0.7079 0.6306
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.023 0.0863 0.1835
Mycobacterium ulcerans carbonic anhydrase 0.1477 0.7423 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1762 0.8922 0.5
Trichomonas vaginalis conserved hypothetical protein 0.1477 0.7423 1
Leishmania major carbonic anhydrase-like protein 0.1762 0.8922 1
Echinococcus granulosus carbonic anhydrase 0.0813 0.3933 0.4399
Entamoeba histolytica carbonic anhydrase, putative 0.1411 0.7079 1
Echinococcus multilocularis carbonic anhydrase II 0.1762 0.8922 1
Echinococcus granulosus carbonic anhydrase 0.0813 0.3933 0.4399
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1762 0.8922 0.8223
Plasmodium falciparum carbonic anhydrase 0.0813 0.3933 0.5
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0883 0.4298 0.9256
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0759 0.3644 0.7843
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1762 0.8922 1
Onchocerca volvulus 0.0199 0.0701 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 660 nM Inhibition of nuclear factor of activated T-cells (NFAT) mediated transcription of beta-galactosidase in J.NFATZ.1 cells ChEMBL. 7629796
Ki (functional) = 454 nM Binding affinity of the compound was measured on jurkat cell membrane using [3H3C] as radioligand ChEMBL. 7629796
Ki (functional) = 454 nM Binding affinity of the compound was measured on jurkat cell membrane using [3H3C] as radioligand ChEMBL. 7629796

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 7629796

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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