Detailed information for compound 1682675

Basic information

Technical information
  • TDR Targets ID: 1682675
  • Name: (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imid azol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoic a cid
  • MW: 398.883 | Formula: C22H23ClN2O3
  • H donors: 1 H acceptors: 3 LogP: 4.99 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCc1ncc(n1Cc1ccccc1Cl)/C=C(\C(=O)O)/Cc1ccco1
  • InChi: 1S/C22H23ClN2O3/c1-2-3-10-21-24-14-18(25(21)15-16-7-4-5-9-20(16)23)12-17(22(26)27)13-19-8-6-11-28-19/h4-9,11-12,14H,2-3,10,13,15H2,1H3,(H,26,27)/b17-12-
  • InChiKey: ZRLLCAWDFVMQHH-ATVHPVEESA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(2-furylmethyl)prop-2-enoic acid
  • (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]-4-imidazolyl]-2-(2-furylmethyl)prop-2-enoic acid
  • (Z)-3-[2-butyl-3-(2-chlorobenzyl)imidazol-4-yl]-2-(2-furylmethyl)acrylic acid

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) AMP-binding enzyme family protein 0.0187 1 1
Toxoplasma gondii Acetyl-coenzyme A synthetase 2, putative 0.0008 0.0131 0.5
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0008 0.0131 0.0137
Plasmodium vivax acetyl-CoA synthetase, putative 0.0008 0.0131 0.5
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0008 0.0131 0.0137
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0008 0.0131 0.5
Schistosoma mansoni FFA transport protein 0.0181 0.9676 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0008 0.0131 0.0137
Onchocerca volvulus 0.0008 0.0131 0.5
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0008 0.0131 0.0137
Trypanosoma brucei long-chain-fatty-acid-CoA ligase, putative 0.0008 0.0131 0.5
Trypanosoma cruzi fatty acid transporter protein-like, putative 0.0181 0.9676 1
Onchocerca volvulus 0.0008 0.0131 0.5
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0008 0.0131 0.0137
Trypanosoma brucei acetyl-CoA synthetase, putative 0.0008 0.0131 0.5
Trichomonas vaginalis antibiotic synthetase, putative 0.0008 0.0131 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD6 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0178 0.9546 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0008 0.0131 0.5
Entamoeba histolytica acyl-CoA synthetase, putative 0.0008 0.0131 0.5
Entamoeba histolytica acyl-coA synthetase, putative 0.0008 0.0131 0.5
Plasmodium falciparum acetyl-CoA synthetase, putative 0.0008 0.0131 0.5
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0008 0.0131 0.0137
Mycobacterium ulcerans long-chain-acyl-CoA synthetase 0.0187 1 1
Mycobacterium leprae possible long-chain acyl-CoA synthase 0.0178 0.9546 1
Echinococcus granulosus long chain fatty acid transport protein 4 0.0181 0.9676 1
Trypanosoma cruzi fatty acid transporter protein-like, putative 0.0181 0.9676 1
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0008 0.0131 0.0137
Onchocerca volvulus 0.0008 0.0131 0.5
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0008 0.0131 0.0137
Onchocerca volvulus 0.0008 0.0131 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0008 0.0131 0.0137
Echinococcus multilocularis long chain fatty acid transport protein 4 0.0181 0.9676 1
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0008 0.0131 0.0137
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0008 0.0131 0.0137
Entamoeba histolytica long-chain-fatty-acid--CoA ligase, putative 0.0008 0.0131 0.5
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0008 0.0131 0.0137
Leishmania major fatty acid transporter protein-like protein 0.0178 0.9546 1
Onchocerca volvulus 0.0008 0.0131 0.5
Trichomonas vaginalis antibiotic synthetase, putative 0.0008 0.0131 0.5
Toxoplasma gondii propionate-CoA ligase 0.0008 0.0131 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0008 0.0131 0.0137

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 100 uM Inhibition of [125I]-angiotensin II specific binding to rat mesenteric arteries ChEMBL. 1433195
Kb (functional) = 14.4 uM Inhibition of angiotensin II induced vasoconstriction of rabbit aorta ChEMBL. 1433195

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.