Detailed information for compound 273536

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 280.753 | Formula: C13H17ClN4O
  • H donors: 0 H acceptors: 3 LogP: 1.62 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(=O)N1C2CCC1CN(C2)c1ccc(nn1)Cl
  • InChi: 1S/C13H17ClN4O/c1-2-13(19)18-9-3-4-10(18)8-17(7-9)12-6-5-11(14)15-16-12/h5-6,9-10H,2-4,7-8H2,1H3
  • InChiKey: JQJZSIQBKGBZCW-UHFFFAOYSA-N  


Substructure search Similarity search

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
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0577 0.1289 0.3884
Echinococcus multilocularis carbonic anhydrase II 0.4296 1 1
Toxoplasma gondii hypothetical protein 0.1622 0.3737 0.5
Leishmania major carbonic anhydrase family protein, putative 0.146 0.3358 0.3338
Brugia malayi bHLH-PAS transcription factor 0.0035 0.0021 0.0021
Brugia malayi PAS domain containing protein 0.0047 0.005 0.005
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0021 0.0021
Echinococcus multilocularis carbonic anhydrase 0.1622 0.3737 0.3737
Brugia malayi Putative carbonic anhydrase 5 precursor 0.4296 1 1
Echinococcus granulosus carbonic anhydrase 0.1622 0.3737 0.3737
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1622 0.3737 0.3737
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0791 0.1791 0.1791
Echinococcus granulosus dynactin 5 p25 0.0069 0.0099 0.0099
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.4296 1 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.4296 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.4296 1 1
Entamoeba histolytica bacterial transferase hexapeptide family protein 0.0039 0.0031 0.003
Wolbachia endosymbiont of Brugia malayi 2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase 0.0069 0.0099 1
Trypanosoma brucei carbonic anhydrase-like protein 0.4296 1 1
Trichomonas vaginalis conserved hypothetical protein 0.2 0.4623 1
Schistosoma mansoni carbonic anhydrase-related 0.1622 0.3737 0.3737
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1622 0.3737 0.3737
Schistosoma mansoni carbonic anhydrase-related 0.1622 0.3737 0.3737
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.0069 0.0099 1
Schistosoma mansoni hypothetical protein 0.1622 0.3737 0.3737
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.4296 1 1
Mycobacterium tuberculosis Probable serine acetyltransferase CysE (sat) 0.0069 0.0099 0.0211
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1622 0.3737 0.3737
Echinococcus granulosus single minded 2 0.0035 0.0021 0.0021
Entamoeba histolytica ankyrin, putative 0.0069 0.0099 0.0235
Loa Loa (eye worm) hypoxia-induced factor 1 0.0147 0.0282 0.0282
Loa Loa (eye worm) hypothetical protein 0.1622 0.3737 0.3737
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.146 0.3358 1
Brugia malayi hypoxia-induced factor 1 0.0147 0.0282 0.0282
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1622 0.3737 0.3737
Leishmania major carbonic anhydrase-like protein 0.4296 1 1
Schistosoma mansoni carbonic anhydrase-related 0.1622 0.3737 0.3737
Schistosoma mansoni hypothetical protein 0.0035 0.0021 0.0021
Echinococcus granulosus carbonic anhydrase II 0.4296 1 1
Loa Loa (eye worm) hypothetical protein 0.1622 0.3737 0.3737
Brugia malayi hypothetical protein 0.0159 0.0311 0.0311
Echinococcus multilocularis transfer RNA-Lys 0.0035 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.0159 0.0311 0.0311
Schistosoma mansoni carbonic anhydrase 0.1622 0.3737 0.3737
Schistosoma mansoni single-minded 0.0047 0.005 0.005
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.4296 1 1
Schistosoma mansoni carbonic anhydrase 0.146 0.3358 0.3358
Mycobacterium ulcerans carbonic anhydrase 0.146 0.3358 0.7253
Entamoeba histolytica acetyltransferase, putative 0.0069 0.0099 0.0235
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0021 0.0021
Echinococcus granulosus carbonic anhydrase 0.1622 0.3737 0.3737
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1622 0.3737 0.3737
Echinococcus granulosus carbonic anhydrase 0.1622 0.3737 0.3737
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.1423 0.3272 1
Loa Loa (eye worm) carbonic anhydrase 3 0.4296 1 1
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0021 0.0021
Mycobacterium ulcerans carbonic anhydrase 0.2 0.4623 1
Onchocerca volvulus 0.0035 0.0021 0.2222
Mycobacterium ulcerans hypothetical protein 0.0039 0.0031 0.0022
Mycobacterium ulcerans transferase 0.0066 0.0093 0.0157
Entamoeba histolytica carbonic anhydrase, putative 0.146 0.3358 1
Brugia malayi hypothetical protein 0.0035 0.0021 0.0021
Echinococcus multilocularis carbonic anhydrase 0.1622 0.3737 0.3737
Trichomonas vaginalis conserved hypothetical protein 0.2 0.4623 1
Plasmodium falciparum carbonic anhydrase 0.1622 0.3737 0.5
Loa Loa (eye worm) hypothetical protein 0.2776 0.6439 0.6439
Echinococcus multilocularis carbonic anhydrase 0.1622 0.3737 0.3737
Schistosoma mansoni aryl hydrocarbon receptor 0.0047 0.005 0.005
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1622 0.3737 0.3737
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0883 0.2007 0.6099
Onchocerca volvulus 0.0066 0.0093 1

Activities

Activity type Activity value Assay description Source Reference
Licking latency (functional) = 13.8 s Licking latency of the compound was measured before treatment (at dose=20 mg/kg) by using mouse hot plate test ChEMBL. 9513595
Licking latency (functional) = 13.8 s Licking latency of the compound was measured before treatment (at dose=20 mg/kg) by using mouse hot plate test ChEMBL. 9513595
Licking latency (functional) = 14.5 s Licking latency of the compound was measured before treatment (at dose=40 mg/kg) by using mouse hot plate test ChEMBL. 9513595
Licking latency (functional) = 14.5 s Licking latency of the compound was measured before treatment (at dose=40 mg/kg) by using mouse hot plate test ChEMBL. 9513595
Licking latency (functional) = 15.6 s Licking latency of the compound was measured after 30 min treatment (at dose=20 mg/kg) by using mouse hot plate test ChEMBL. 9513595
Licking latency (functional) = 15.6 s Licking latency of the compound was measured after 30 min treatment (at dose=20 mg/kg) by using mouse hot plate test ChEMBL. 9513595
Licking latency (functional) = 16.4 s Licking latency of the compound was measured after 30 min treatment (at dose=40 mg/kg) by using mouse hot plate test ChEMBL. 9513595
Licking latency (functional) = 16.4 s Licking latency of the compound was measured after 30 min treatment (at dose=40 mg/kg) by using mouse hot plate test ChEMBL. 9513595
Licking latency (functional) = 17 s Licking latency of the compound was measured after 15 min treatment (at dose=40 mg/kg) by using mouse hot plate test ChEMBL. 9513595
Licking latency (functional) = 17 s Licking latency of the compound was measured after 15 min treatment (at dose=40 mg/kg) by using mouse hot plate test ChEMBL. 9513595
Licking latency (functional) = 17.1 s Licking latency of the compound was measured after 15 min treatment (at dose=20 mg/kg) by using mouse hot plate test ChEMBL. 9513595
Licking latency (functional) = 17.1 s Licking latency of the compound was measured after 15 min treatment (at dose=20 mg/kg) by using mouse hot plate test ChEMBL. 9513595
Licking latency (functional) = 18 s Licking latency of the compound was measured after 45 min treatment (at dose=20 mg/kg) by using mouse hot plate test ChEMBL. 9513595
Licking latency (functional) = 18 s Licking latency of the compound was measured after 45 min treatment (at dose=20 mg/kg) by using mouse hot plate test ChEMBL. 9513595
Licking latency (functional) = 18.4 s Licking latency of the compound was measured after 45 min treatment (at dose=40 mg/kg) by using mouse hot plate test ChEMBL. 9513595
Licking latency (functional) = 18.4 s Licking latency of the compound was measured after 45 min treatment (at dose=40 mg/kg) by using mouse hot plate test ChEMBL. 9513595
MAD (functional) 0 mg kg-1 MAD: minimal dose able to induce a statistically significant increase of the pain threshold, done on mouse; sc ; IA= inactive ChEMBL. 9513595
MNTD (functional) > 60 mg kg-1 MNTD:Maximal nontoxic dose of the compound, done on mouse; sc ChEMBL. 9513595
MNTD (functional) > 60 mg kg-1 MNTD:Maximal nontoxic dose of the compound, done on mouse; sc ChEMBL. 9513595

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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