Detailed information for compound 2154768

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 456.099 | Formula: C25H17ClN4O3
  • H donors: 1 H acceptors: 4 LogP: 5.98 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)c1c(Cc2ccccc2)nn2c1[nH]c(cc2=O)c1ccc(cc1)[N+](=O)[O-]
  • InChi: InChI=1S/C25H17ClN4O3/c26-19-10-6-18(7-11-19)24-22(14-16-4-2-1-3-5-16)28-29-23(31)15-21(27-25(24)29)17-8-12-20(13-9-17)30(32)33/h1-13,15,27H,14H2
  • InChiKey: GUUWHOSUKOCRHG-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 2 References
Homo sapiens PAS domain containing serine/threonine kinase No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi AMP-binding enzyme family protein 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
Echinococcus multilocularis long chain fatty acid transport protein 4 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
Echinococcus granulosus long chain fatty acid transport protein 4 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
Leishmania braziliensis fatty acid transporter protein-like protein Get druggable targets OG5_127399 All targets in OG5_127399
Loa Loa (eye worm) CAMK/CAMKL/PASK protein kinase Get druggable targets OG5_131169 All targets in OG5_131169
Schistosoma japonicum Long-chain fatty acid transport protein 4, putative Get druggable targets OG5_127399 All targets in OG5_127399
Onchocerca volvulus Get druggable targets OG5_131169 All targets in OG5_131169
Leishmania infantum fatty acid transporter protein-like 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
Candida albicans similar to S. cerevisiae PAS domain-containing Serine/threonine Kinase Get druggable targets OG5_131169 All targets in OG5_131169
Mycobacterium ulcerans long-chain-acyl-CoA synthetase 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
Trypanosoma cruzi fatty acid transporter protein-like, putative 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
Schistosoma mansoni FFA transport protein 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
Loa Loa (eye worm) AMP-binding enzyme family 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
Schistosoma japonicum ko:K08745 solute carrier family 27 (fatty acid transporter), member 1, putative 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 2 567 aa 543 aa 21.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0008 0.0284 0.0144
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0008 0.0284 0.0144
Entamoeba histolytica acyl-CoA synthetase, putative 0.0008 0.0284 0.5
Trypanosoma brucei acetyl-CoA synthetase, putative 0.0008 0.0284 1
Plasmodium vivax acetyl-CoA synthetase, putative 0.0008 0.0284 0.5
Trichomonas vaginalis antibiotic synthetase, putative 0.0008 0.0284 0.5
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0008 0.0284 0.0144
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD6 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0088 0.9075 1
Plasmodium falciparum acetyl-CoA synthetase, putative 0.0008 0.0284 0.5
Entamoeba histolytica acyl-coA synthetase, putative 0.0008 0.0284 0.5
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0008 0.0284 0.0144
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0008 0.0284 0.0144
Entamoeba histolytica acyl-CoA synthetase, putative 0.0008 0.0284 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0008 0.0284 0.0144
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0008 0.0284 0.0144
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0008 0.0284 0.0144
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0008 0.0284 0.0144
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0097 1 1
Mycobacterium leprae possible long-chain acyl-CoA synthase 0.0088 0.9075 1
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0008 0.0284 0.5
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0008 0.0284 0.0144
Trypanosoma brucei long-chain-fatty-acid-CoA ligase, putative 0.0008 0.0284 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0008 0.0284 0.0144
Toxoplasma gondii propionate-CoA ligase 0.0008 0.0284 0.5
Trypanosoma cruzi fatty acid transporter protein-like, putative 0.0089 0.9203 1
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0008 0.0284 0.0144
Trichomonas vaginalis antibiotic synthetase, putative 0.0008 0.0284 0.5
Schistosoma mansoni FFA transport protein 0.0089 0.9203 1
Loa Loa (eye worm) CAMK/CAMKL/PASK protein kinase 0.0055 0.5363 0.5227
Mycobacterium ulcerans long-chain-acyl-CoA synthetase 0.0097 1 1
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0008 0.0284 0.0144
Leishmania major fatty acid transporter protein-like protein 0.0088 0.9075 1
Onchocerca volvulus 0.0055 0.5363 1
Echinococcus granulosus long chain fatty acid transport protein 4 0.0089 0.9203 1
Echinococcus multilocularis long chain fatty acid transport protein 4 0.0089 0.9203 1
Entamoeba histolytica long-chain-fatty-acid--CoA ligase, putative 0.0008 0.0284 0.5
Toxoplasma gondii Acetyl-coenzyme A synthetase 2, putative 0.0008 0.0284 0.5
Trypanosoma cruzi fatty acid transporter protein-like, putative 0.0089 0.9203 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.3 uM Inhibition of FATP2 in human HepG2 cells assessed as decrease in fatty acid transport after 5 mins by trypan blue dye based fluorescence quenching method ChEMBL. 27446528
IC50 (binding) <= 10 uM Inhibition of purified full-length human PASK expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay ChEMBL. No reference

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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