Detailed information for compound 1660404

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 425.504 | Formula: C21H23N5O3S
  • H donors: 2 H acceptors: 4 LogP: 2.84 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccc(cc1)NC(=O)CSc1nnc(n1CC)CNc1ccccc1
  • InChi: 1S/C21H23N5O3S/c1-3-26-18(13-22-16-7-5-4-6-8-16)24-25-21(26)30-14-19(27)23-17-11-9-15(10-12-17)20(28)29-2/h4-12,22H,3,13-14H2,1-2H3,(H,23,27)
  • InChiKey: WSHWKOZXXYBYCF-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 solute carrier family 27 (fatty acid transporter), member 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Long-chain fatty acid transport protein 4, putative Get druggable targets OG5_127399 All targets in OG5_127399
Trypanosoma cruzi fatty acid transporter protein-like, putative Get druggable targets OG5_127399 All targets in OG5_127399
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD6 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) Get druggable targets OG5_127399 All targets in OG5_127399
Leishmania mexicana fatty acid transporter protein-like protein Get druggable targets OG5_127399 All targets in OG5_127399
Schistosoma japonicum ko:K08745 solute carrier family 27 (fatty acid transporter), member 1, putative Get druggable targets OG5_127399 All targets in OG5_127399
Leishmania major fatty acid transporter protein-like protein Get druggable targets OG5_127399 All targets in OG5_127399
Leishmania infantum fatty acid transporter protein-like protein Get druggable targets OG5_127399 All targets in OG5_127399
Candida albicans similar to S. cerevisiae FAT1 (YBR041W) fatty acid transporter and very long-chain fatty acyl-CoA synthetase Get druggable targets OG5_127399 All targets in OG5_127399
Leishmania braziliensis fatty acid transporter protein-like protein Get druggable targets OG5_127399 All targets in OG5_127399
Echinococcus granulosus long chain fatty acid transport protein 4 Get druggable targets OG5_127399 All targets in OG5_127399
Candida albicans similar to S. cerevisiae FAT1 (YBR041W) fatty acid transporter and very long-chain fatty acyl-CoA synthetase Get druggable targets OG5_127399 All targets in OG5_127399
Mycobacterium leprae possible long-chain acyl-CoA synthase Get druggable targets OG5_127399 All targets in OG5_127399
Brugia malayi AMP-binding enzyme family protein Get druggable targets OG5_127399 All targets in OG5_127399
Mycobacterium ulcerans long-chain-acyl-CoA synthetase Get druggable targets OG5_127399 All targets in OG5_127399
Loa Loa (eye worm) AMP-binding enzyme family protein Get druggable targets OG5_127399 All targets in OG5_127399
Trypanosoma cruzi fatty acid transporter protein-like, putative Get druggable targets OG5_127399 All targets in OG5_127399
Schistosoma mansoni FFA transport protein Get druggable targets OG5_127399 All targets in OG5_127399
Echinococcus multilocularis long chain fatty acid transport protein 4 Get druggable targets OG5_127399 All targets in OG5_127399
Leishmania donovani fatty acid transporter protein-like protein Get druggable targets OG5_127399 All targets in OG5_127399
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) solute carrier family 27 (fatty acid transporter), member 1 646 aa 552 aa 22.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei long-chain-fatty-acid-CoA ligase, putative 0.0008 0 0.5
Plasmodium falciparum acetyl-CoA synthetase, putative 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0.1898 0.1898
Echinococcus granulosus lamin 0.0026 0.1951 0.2125
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0076 0.7624 0.8305
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) 0.0076 0.7624 0.8305
Brugia malayi intermediate filament protein 0.0026 0.1951 0.1951
Entamoeba histolytica acyl-CoA synthetase, putative 0.0008 0 0.5
Schistosoma mansoni lamin 0.0026 0.1951 0.2125
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0076 0.7624 0.8305
Trichomonas vaginalis antibiotic synthetase, putative 0.0008 0 0.5
Echinococcus granulosus lamin dm0 0.0026 0.1951 0.2125
Trypanosoma cruzi fatty acid transporter protein-like, putative 0.0089 0.918 1
Onchocerca volvulus 0.0026 0.1951 1
Echinococcus multilocularis lamin 0.0026 0.1951 0.2125
Mycobacterium leprae possible long-chain acyl-CoA synthase 0.0088 0.9048 1
Trypanosoma brucei acetyl-CoA synthetase, putative 0.0008 0 0.5
Schistosoma mansoni intermediate filament proteins 0.0026 0.1951 0.2125
Entamoeba histolytica long-chain-fatty-acid--CoA ligase, putative 0.0008 0 0.5
Onchocerca volvulus 0.0026 0.1951 1
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0012 0.0449 0.0489
Echinococcus multilocularis long chain fatty acid transport protein 4 0.0089 0.918 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0396 0.0396
Entamoeba histolytica acyl-coA synthetase, putative 0.0008 0 0.5
Brugia malayi cytoplasmic intermediate filament protein 0.0014 0.0603 0.0603
Echinococcus granulosus intermediate filament protein 0.0026 0.1951 0.2125
Loa Loa (eye worm) intermediate filament protein 0.0026 0.1951 0.1951
Toxoplasma gondii Acetyl-coenzyme A synthetase 2, putative 0.0008 0 0.5
Trichomonas vaginalis antibiotic synthetase, putative 0.0008 0 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.1951 0.1951
Loa Loa (eye worm) hypothetical protein 0.0026 0.1951 0.1951
Schistosoma mansoni lamin 0.0026 0.1951 0.2125
Loa Loa (eye worm) hypothetical protein 0.0012 0.0396 0.0396
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0097 1 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.1951 0.1951
Plasmodium vivax acetyl-CoA synthetase, putative 0.0008 0 0.5
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0076 0.7624 0.8305
Toxoplasma gondii propionate-CoA ligase 0.0008 0 0.5
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0012 0.0449 0.0489
Echinococcus multilocularis lamin dm0 0.0026 0.1951 0.2125
Schistosoma mansoni FFA transport protein 0.0089 0.918 1
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0008 0 0.5
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0603 0.0603
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0076 0.7624 0.7624
Loa Loa (eye worm) hypothetical protein 0.0012 0.0449 0.0449
Echinococcus multilocularis musashi 0.0026 0.1951 0.2125
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0076 0.7624 0.8305
Entamoeba histolytica acyl-CoA synthetase, putative 0.0008 0 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD6 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0088 0.9048 1
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0076 0.7624 0.7624
Leishmania major fatty acid transporter protein-like protein 0.0088 0.9048 1
Mycobacterium ulcerans long-chain-acyl-CoA synthetase 0.0097 1 1
Echinococcus granulosus long chain fatty acid transport protein 4 0.0089 0.918 1
Trypanosoma cruzi fatty acid transporter protein-like, putative 0.0089 0.918 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.54 uM Inhibition of human recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate ChEMBL. 22749869
Inhibition (binding) = 56 % Inhibition of mouse recombinant FATP1 acyl-coA synthetase activity using [14C]oleic acid as substrate at 10 uM ChEMBL. 22749869

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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