Detailed information for compound 262586

Basic information

Technical information
  • TDR Targets ID: 262586
  • Name: 3-chloro-4-hydroxy-N-[(E)-[4-[2-(4-methylpipe razin-1-yl)-2-oxoethyl]naphthalen-1-yl]methyl ideneamino]benzamide
  • MW: 464.944 | Formula: C25H25ClN4O3
  • H donors: 2 H acceptors: 3 LogP: 3.56 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)C(=O)Cc1ccc(c2c1cccc2)/C=N/NC(=O)c1ccc(c(c1)Cl)O
  • InChi: 1S/C25H25ClN4O3/c1-29-10-12-30(13-11-29)24(32)15-17-6-7-19(21-5-3-2-4-20(17)21)16-27-28-25(33)18-8-9-23(31)22(26)14-18/h2-9,14,16,31H,10-13,15H2,1H3,(H,28,33)/b27-16+
  • InChiKey: CNUIXOCMLDKREG-JVWAILMASA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-chloro-4-hydroxy-N-[(E)-[4-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-1-naphthyl]methyleneamino]benzamide
  • 3-chloro-4-hydroxy-N-[(E)-[4-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-1-naphthyl]methyleneamino]benzamide
  • 3-chloro-4-hydroxy-N-[(E)-[4-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]naphthalen-1-yl]methylideneamino]benzamide
  • 3-chloro-4-hydroxy-N-[(E)-[4-[2-keto-2-(4-methylpiperazino)ethyl]-1-naphthyl]methyleneamino]benzamide
  • 3-chloro-4-hydroxy-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide
  • 3-chloro-4-hydroxy-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-1-naphthyl]methyleneamino]benzamide
  • 3-chloro-4-hydroxy-N-[[4-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-1-naphthyl]methyleneamino]benzamide
  • 3-chloro-4-hydroxy-N-[[4-[2-keto-2-(4-methylpiperazin-1-yl)ethyl]-1-naphthyl]methyleneamino]benzamide
  • 3-chloro-4-hydroxy-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]naphthalen-1-yl]methylideneamino]benzamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon receptor 477 aa 457 aa 25.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Wolbachia endosymbiont of Brugia malayi 2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase 0.0069 0 0.5
Schistosoma mansoni carbonic anhydrase 0.1115 0.7665 1
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0633 0.4132 0.6389
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1042 0.7127 0.9545
Echinococcus granulosus carbonic anhydrase II 0.1042 0.7127 1
Echinococcus multilocularis carbonic anhydrase II 0.1042 0.7127 1
Echinococcus granulosus carbonic anhydrase 0.0489 0.3081 0.4323
Echinococcus granulosus carbonic anhydrase 0.0489 0.3081 0.4323
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1115 0.7665 0.5
Echinococcus granulosus carbonic anhydrase 0.0489 0.3081 0.4323
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.0069 0 0.5
Loa Loa (eye worm) carbonic anhydrase 3 0.1042 0.7127 0.9545
Brugia malayi Putative carbonic anhydrase 5 precursor 0.1042 0.7127 1
Leishmania major carbonic anhydrase family protein, putative 0.1115 0.7665 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1042 0.7127 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1042 0.7127 1
Entamoeba histolytica carbonic anhydrase, putative 0.1115 0.7665 1
Loa Loa (eye worm) hypothetical protein 0.1068 0.7319 1
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0482 0.3028 0.4682
Trypanosoma brucei carbonic anhydrase-like protein 0.1042 0.7127 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1042 0.7127 0.5
Toxoplasma gondii hypothetical protein 0.0489 0.3081 0.5
Trichomonas vaginalis conserved hypothetical protein 0.1434 1 0.5
Plasmodium falciparum carbonic anhydrase 0.0489 0.3081 0.5
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1042 0.7127 0.8827
Trichomonas vaginalis conserved hypothetical protein 0.1434 1 0.5
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.0952 0.6468 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1042 0.7127 0.8827

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 268 nM In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells ChEMBL. 12477359
IC50 (binding) = 268 nM In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells ChEMBL. 12477359
Metabolism (ADMET) = 283 pM min-1 mg-1 Turnover in rat liver microsomes ChEMBL. 12477359

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

1 literature reference was collected for this gene.

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