Detailed information for compound 175798

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 295.808 | Formula: C15H22ClN3O
  • H donors: 1 H acceptors: 0 LogP: 3.2 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCNC1=NCCN1OCc1ccc(cc1)Cl
  • InChi: 1S/C15H22ClN3O/c1-2-3-4-9-17-15-18-10-11-19(15)20-12-13-5-7-14(16)8-6-13/h5-8H,2-4,9-12H2,1H3,(H,17,18)
  • InChiKey: DVQQHKHJNHLLFS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Glutamate NMDA 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.084 0.0529 0.0742
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.1322 0.1041 0.3233
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.3716 0.3584 0.3584
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.3716 0.3584 0.3584
Chlamydia trachomatis biotin carboxylase 0.3375 0.3221 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.3716 0.3584 0.3584
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.1322 0.1041 0.2905
Leishmania major carboxylase, putative 0.3716 0.3584 0.3584
Brugia malayi Carboxyl transferase domain containing protein 0.9415 0.9637 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.3716 0.3584 1
Trypanosoma cruzi acetyl-CoA carboxylase 0.604 0.6053 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.3716 0.3584 0.5922
Leishmania major acetyl-CoA carboxylase, putative 0.9756 1 1
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.1322 0.1041 0.1041
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.3716 0.3584 0.3584
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.9756 1 1
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.1322 0.1041 0.2905
Leishmania major propionyl-coa carboxylase beta chain, putative 0.1322 0.1041 0.1041
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.1322 0.1041 0.172
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.3716 0.3584 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.1322 0.1041 0.2905
Toxoplasma gondii pyruvate carboxylase 0.3716 0.3584 0.3584
Schistosoma mansoni pyruvate carboxylase 0.3716 0.3584 0.3584
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.084 0.0529 0.0874
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.1322 0.1041 0.2905
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.1322 0.1041 0.2905
Schistosoma mansoni aspartate carbamoyltransferase 0.084 0.0529 0.0529
Schistosoma mansoni carbamoyl-phosphate synthetase 0.084 0.0529 0.0529
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.9756 1 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.706 0.7136 1
Leishmania major carbamoyl-phosphate synthase, putative 0.084 0.0529 0.0529
Trypanosoma brucei unspecified product 0.2443 0.2232 0.2232
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.3716 0.3584 1
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.1322 0.1041 0.2905
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.3716 0.3584 0.3584
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.1322 0.1041 0.1041
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.9756 1 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.3716 0.3584 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.3716 0.3584 1
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.1322 0.1041 0.172
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.084 0.0529 0.1476
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.084 0.0529 0.0874
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.3716 0.3584 0.3584
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.1322 0.1041 0.1041
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.9415 0.9637 1
Mycobacterium ulcerans pyruvate carboxylase 0.3716 0.3584 1
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.1322 0.1041 0.1041
Plasmodium falciparum carbamoyl phosphate synthetase 0.084 0.0529 0.0742
Toxoplasma gondii carbamoylphosphate synthetase 0.084 0.0529 0.0529
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.1322 0.1041 0.2905
Schistosoma mansoni carbamoyl-phosphate synthetase 0.084 0.0529 0.0529
Treponema pallidum pyruvate carboxylase subunit B 0.0342 0 0.5
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.084 0.0529 0.1476
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.3716 0.3584 0.5922
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.1322 0.1041 0.2905
Trypanosoma brucei acetyl-CoA carboxylase 0.9756 1 1
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.1322 0.1041 0.2905
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.706 0.7136 1
Entamoeba histolytica acetyl-coA carboxylase, putative 0.1664 0.1404 0.5
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.1322 0.1041 0.2905
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.1322 0.1041 0.1041
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.1664 0.1404 0.5
Schistosoma mansoni acetyl-CoA carboxylase 0.9756 1 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.3716 0.3584 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.1322 0.1041 0.172
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.1322 0.1041 0.1041
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.1322 0.1041 0.2905
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.1322 0.1041 0.2905
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.3716 0.3584 0.3584
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.3716 0.3584 1
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.084 0.0529 0.0529

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.17 uM Binding affinity for N-methyl-D-aspartate glutamate receptor was measured through displacement of [3H]-25-6981 ChEMBL. 12951084
Ki (binding) = 0.17 uM Binding affinity for N-methyl-D-aspartate glutamate receptor was measured through displacement of [3H]-25-6981 ChEMBL. 12951084

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.
 
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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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