Detailed information for compound 1829135

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 353.456 | Formula: C20H20FN3S
  • H donors: 2 H acceptors: 0 LogP: 4.29 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1)CCNCc1cccc(c1)NC(=N)c1cccs1
  • InChi: 1S/C20H20FN3S/c21-17-6-1-4-15(12-17)9-10-23-14-16-5-2-7-18(13-16)24-20(22)19-8-3-11-25-19/h1-8,11-13,23H,9-10,14H2,(H2,22,24)
  • InChiKey: QJSHZJYEBIUVCD-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
Mus musculus nitric oxide synthase 2, inducible Starlite/ChEMBL References
Bos taurus Nitric-oxide synthase, endothelial Starlite/ChEMBL References
Rattus norvegicus Nitric-oxide synthase, brain 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
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.1723 0.2839 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.1723 0.2839 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.3274 0.6803 0.5
Schistosoma mansoni pyruvate carboxylase 0.1723 0.2839 0.2839
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.4524 1 1
Schistosoma mansoni acetyl-CoA carboxylase 0.4524 1 1
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.1723 0.2839 0.2839
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1723 0.2839 0.2839
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0772 0.0405 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1723 0.2839 0.2839
Leishmania major carboxylase, putative 0.1723 0.2839 0.2839
Toxoplasma gondii pyruvate carboxylase 0.1723 0.2839 0.2839
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.4366 0.9595 0.5
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.3274 0.6803 0.5
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.1723 0.2839 1
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0772 0.0405 0.5
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.4524 1 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1723 0.2839 0.2839
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.1723 0.2839 0.2839
Trypanosoma cruzi acetyl-CoA carboxylase 0.2801 0.5594 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.1723 0.2839 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.1723 0.2839 0.2839
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1723 0.2839 0.2839
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.4524 1 1
Chlamydia trachomatis biotin carboxylase 0.1565 0.2433 1
Trypanosoma brucei acetyl-CoA carboxylase 0.4524 1 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1723 0.2839 0.5074
Brugia malayi Carboxyl transferase domain containing protein 0.4366 0.9595 0.5
Leishmania major acetyl-CoA carboxylase, putative 0.4524 1 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.1723 0.2839 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.1723 0.2839 1
Mycobacterium ulcerans pyruvate carboxylase 0.1723 0.2839 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1723 0.2839 0.5074
Trypanosoma brucei unspecified product 0.1133 0.1329 0.1329
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.1723 0.2839 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 11 nM Inhibition Assay BINDINGDB. No reference
Ki (binding) = 11 nM Inhibition Assay BINDINGDB. No reference
Ki (binding) = 900 nM Inhibition Assay BINDINGDB. No reference
Ki (binding) = 900 nM Inhibition Assay BINDINGDB. No reference
Ki (binding) = 1600 nM Inhibition Assay BINDINGDB. No reference
Ki (binding) = 1600 nM Inhibition Assay BINDINGDB. No reference
Ki (binding) = 0.011 uM Inhibition of recombinant rat nNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as nitric oxide formation measured for 60 secs by hemoglobin capture assay ChEMBL. 24447275
Ki (binding) = 0.9 uM Inhibition of recombinant bovine eNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as nitric oxide formation measured for 60 secs by hemoglobin capture assay ChEMBL. 24447275
Ki (binding) = 1.6 uM Inhibition of recombinant mouse iNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as nitric oxide formation measured for 60 secs by hemoglobin capture assay ChEMBL. 24447275

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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