Detailed information for compound 449976

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 365.426 | Formula: C21H23N3O3
  • H donors: 0 H acceptors: 2 LogP: 3.96 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CON(C(=O)c1cn2c(c3c1CC[C@@H](O3)c1ccccc1)nc(c2C)C)C
  • InChi: 1S/C21H23N3O3/c1-13-14(2)24-12-17(21(25)23(3)26-4)16-10-11-18(15-8-6-5-7-9-15)27-19(16)20(24)22-13/h5-9,12,18H,10-11H2,1-4H3/t18-/m1/s1
  • InChiKey: VXHJWTUWKPYDLP-GOSISDBHSA-N  

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
Chlamydia trachomatis biotin carboxylase 0.2194 0.2149 0.5
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.6343 1 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.2416 0.257 0.5
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.2017 0.1815 0.1815
Brugia malayi Carboxyl transferase domain containing protein 0.6121 0.958 1
Leishmania major acetyl-CoA carboxylase, putative 0.6343 1 1
Schistosoma mansoni acetyl-CoA carboxylase 0.6343 1 1
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.2416 0.257 0.257
Trypanosoma brucei acetyl-CoA carboxylase 0.6343 1 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.2416 0.257 0.5
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.2017 0.1815 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.2416 0.257 0.5
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.459 0.6684 1
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.2017 0.1815 0.1815
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.1082 0.0045 0.0248
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.2017 0.1815 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.1418 0.0681 0.3753
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.2416 0.257 0.257
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.459 0.6684 1
Loa Loa (eye worm) hypothetical protein 0.2017 0.1815 0.1895
Plasmodium vivax prenyltransferase alpha subunit, putative 0.2017 0.1815 0.2716
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.2017 0.1815 0.1815
Trypanosoma cruzi acetyl-CoA carboxylase 0.3927 0.5429 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.2017 0.1815 1
Trypanosoma brucei unspecified product 0.1588 0.1004 0.1004
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.2416 0.257 0.257
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.2017 0.1815 0.1895
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.2416 0.257 0.5
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.2416 0.257 0.257
Schistosoma mansoni pyruvate carboxylase 0.2416 0.257 0.257
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.2416 0.257 0.4734
Giardia lamblia Rab geranylgeranyltransferase 0.2017 0.1815 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.2416 0.257 0.5
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.2416 0.257 0.4734
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.2416 0.257 0.5
Toxoplasma gondii hypothetical protein 0.1418 0.0681 0.0681
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.2017 0.1815 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.6343 1 1
Toxoplasma gondii pyruvate carboxylase 0.2416 0.257 0.257
Leishmania major carboxylase, putative 0.2416 0.257 0.257
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.2416 0.257 0.257
Mycobacterium ulcerans pyruvate carboxylase 0.2416 0.257 0.5
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.2017 0.1815 0.2716
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.2416 0.257 0.257
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.2017 0.1815 0.1895
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.6121 0.958 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.2416 0.257 0.5
Entamoeba histolytica acetyl-coA carboxylase, putative 0.1082 0.0045 0.0248
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.6343 1 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.2416 0.257 0.257

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 20 % Inhibition of pentagastrin-stimulated acid secretion in perfused Ghosh Schild rat stomach at 3 umol/kg, intraduodenal ChEMBL. 17975907
Log IC50 (binding) = 4.5 Inhibition of H+/K+ ATPase in hog gastric mucosa ChEMBL. 17975907

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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