Detailed information for compound 1637257

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 280.71 | Formula: C12H13ClN4O2
  • H donors: 2 H acceptors: 2 LogP: 0.91 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC1=NC(=O)CCN1C)Nc1cccc(c1)Cl
  • InChi: 1S/C12H13ClN4O2/c1-17-6-5-10(18)15-11(17)16-12(19)14-9-4-2-3-8(13)7-9/h2-4,7H,5-6H2,1H3,(H2,14,15,16,18,19)
  • InChiKey: UYHZMAIUTCWLGR-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
Homo sapiens glutamate receptor, metabotropic 5 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Metabotropic glutamate receptor precursor. Get druggable targets OG5_127095 All targets in OG5_127095
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127095 All targets in OG5_127095
Loa Loa (eye worm) glutamate receptor Get druggable targets OG5_127095 All targets in OG5_127095
Echinococcus multilocularis metabotropic glutamate receptor 5 Get druggable targets OG5_127095 All targets in OG5_127095
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative Get druggable targets OG5_127095 All targets in OG5_127095
Echinococcus multilocularis metabotropic glutamate receptor 2 Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma japonicum Metabotropic glutamate receptor precursor, putative Get druggable targets OG5_127095 All targets in OG5_127095
Echinococcus granulosus metabotropic glutamate receptor 5 Get druggable targets OG5_127095 All targets in OG5_127095
Echinococcus granulosus metabotropic glutamate receptor 2 Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma japonicum ko:K04606 glutamate receptor, metabotropic 3, putative Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma mansoni metabotropic glutamate receptor Get druggable targets OG5_127095 All targets in OG5_127095
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 pyruvate carboxylase Pca (pyruvic carboxylase) 0.0256 0.3251 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0256 0.3251 0.3201
Toxoplasma gondii pyruvate carboxylase 0.0256 0.3251 0.3226
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0256 0.3251 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0256 0.3251 1
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0091 0.0576 0.0506
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0115 0.0958 0.5
Brugia malayi Carboxyl transferase domain containing protein 0.0649 0.9618 0.5
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0091 0.0576 0.0506
Mycobacterium ulcerans pyruvate carboxylase 0.0256 0.3251 1
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0091 0.0576 0.0541
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0673 1 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0256 0.3251 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0256 0.3251 0.3251
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0058 0.0038 0.0038
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0091 0.0576 0.0927
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0115 0.0958 0.5
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0256 0.3251 0.5531
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0256 0.3251 0.3226
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0256 0.3251 0.3201
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0091 0.0576 0.1676
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0256 0.3251 0.3226
Leishmania major carboxylase, putative 0.0256 0.3251 0.3226
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0091 0.0576 0.0576
Schistosoma mansoni aspartate carbamoyltransferase 0.0058 0.0038 0.0038
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0256 0.3251 0.5531
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0091 0.0576 0.0927
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0091 0.0576 0.1676
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0256 0.3251 0.3251
Schistosoma mansoni acetyl-CoA carboxylase 0.0673 1 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0256 0.3251 1
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0091 0.0576 0.0541
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0256 0.3251 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0487 0.6988 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0091 0.0576 0.1676
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0091 0.0576 0.0541
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0091 0.0576 0.1676
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0091 0.0576 0.0927
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0256 0.3251 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0487 0.6988 1
Trypanosoma brucei unspecified product 0.0168 0.1829 0.1798
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0091 0.0576 0.1676
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0091 0.0576 0.1676
Trypanosoma cruzi acetyl-CoA carboxylase 0.0417 0.5848 1
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0091 0.0576 0.0541
Chlamydia trachomatis biotin carboxylase 0.0233 0.2869 1
Trypanosoma brucei acetyl-CoA carboxylase 0.0673 1 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0256 0.3251 0.3226
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0058 0.0038 0.0038
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0091 0.0576 0.1676
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0649 0.9618 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0673 1 1
Schistosoma mansoni pyruvate carboxylase 0.0256 0.3251 0.3251
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0673 1 1
Leishmania major acetyl-CoA carboxylase, putative 0.0673 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 50 nM Antagonist activity at human mGluR5 expressed in CHO-K1 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization ChEMBL. 22523618

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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