Detailed information for compound 343809

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 354.403 | Formula: C19H22N4O3
  • H donors: 2 H acceptors: 3 LogP: 1.09 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: C/C(=N/NC(=O)c1ccncc1)/c1cccc(c1O)CN1CCOCC1
  • InChi: 1S/C19H22N4O3/c1-14(21-22-19(25)15-5-7-20-8-6-15)17-4-2-3-16(18(17)24)13-23-9-11-26-12-10-23/h2-8,24H,9-13H2,1H3,(H,22,25)/b21-14-
  • InChiKey: WYMVBFASZXSWKW-STZFKDTASA-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
Loa Loa (eye worm) hypothetical protein 0.0031 0.0102 0.0106
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0071 0.0898 0.1676
Leishmania major acetyl-CoA carboxylase, putative 0.0525 1 1
Echinococcus granulosus roundabout 2 0.0031 0.0102 0.0102
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0071 0.0898 0.0541
Schistosoma mansoni acetyl-CoA carboxylase 0.0525 1 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.038 0.7091 1
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0045 0.0378 0.0378
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.02 0.3482 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0071 0.0898 0.1676
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.02 0.3482 1
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0071 0.0898 0.1676
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0071 0.0898 0.0898
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0089 0.1267 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.02 0.3482 0.3226
Schistosoma mansoni pyruvate carboxylase 0.02 0.3482 0.3482
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0028 0.0036 0.0038
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0071 0.0898 0.0805
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.02 0.3482 1
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0071 0.0898 0.0898
Leishmania major carboxylase, putative 0.02 0.3482 0.3226
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0071 0.0898 0.1676
Trypanosoma brucei acetyl-CoA carboxylase 0.0525 1 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.02 0.3482 1
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0071 0.0898 0.0541
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.02 0.3482 0.3482
Trypanosoma brucei unspecified product 0.0131 0.2108 0.1798
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0071 0.0898 0.1676
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.02 0.3482 0.3226
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.02 0.3482 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.02 0.3482 0.5531
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.02 0.3482 0.3415
Chlamydia trachomatis biotin carboxylase 0.0181 0.3113 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.02 0.3482 1
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0071 0.0898 0.0541
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0506 0.9631 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0071 0.0898 0.0927
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.02 0.3482 0.3482
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.02 0.3482 0.3482
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0525 1 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0102 0.0106
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0089 0.1267 0.5
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0071 0.0898 0.0541
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0045 0.0378 0.0378
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.038 0.7091 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0525 1 1
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0071 0.0898 0.0927
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0525 1 1
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0071 0.0898 0.1676
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.02 0.3482 0.5531
Schistosoma mansoni aspartate carbamoyltransferase 0.0045 0.0378 0.0378
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0071 0.0898 0.0927
Toxoplasma gondii pyruvate carboxylase 0.02 0.3482 0.3226
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.02 0.3482 0.3226
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0071 0.0898 0.1676
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.02 0.3482 1
Trypanosoma cruzi acetyl-CoA carboxylase 0.0325 0.599 1
Mycobacterium ulcerans pyruvate carboxylase 0.02 0.3482 1
Brugia malayi Carboxyl transferase domain containing protein 0.0506 0.9631 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 17.63 uM In vitro inhibitory concentration against Mycobacterium tuberculosis [H37Rv stain] ChEMBL. 16115763
IC50 (functional) > 17.63 uM In vitro inhibitory concentration against Mycobacterium tuberculosis [H37Rv stain] ChEMBL. 16115763
logP (ADMET) = 2.05 LogP against Mycobacterium tuberculosis [H37Rv stain] ChEMBL. 16115763
MIC (functional) = 2.2 uM In vitro minimal inhibitory concentration against Mycobacterium tuberculosis [H37Rv stain] ChEMBL. 16115763
MIC (functional) = 2.2 uM In vitro minimal inhibitory concentration against Mycobacterium tuberculosis [H37Rv stain] ChEMBL. 16115763

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mycobacterium tuberculosis ChEMBL23 16115763

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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