Detailed information for compound 218861

Basic information

Technical information
  • TDR Targets ID: 218861
  • Name: 5-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol -4-yl]pentanoic acid
  • MW: 348.867 | Formula: C19H25ClN2O2
  • H donors: 1 H acceptors: 3 LogP: 4.47 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCc1ncc(n1Cc1ccccc1Cl)CCCCC(=O)O
  • InChi: 1S/C19H25ClN2O2/c1-2-3-11-18-21-13-16(9-5-7-12-19(23)24)22(18)14-15-8-4-6-10-17(15)20/h4,6,8,10,13H,2-3,5,7,9,11-12,14H2,1H3,(H,23,24)
  • InChiKey: ZENQCQJHPPPYFI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[2-butyl-3-[(2-chlorophenyl)methyl]-4-imidazolyl]pentanoic acid
  • 5-[2-butyl-3-(2-chlorobenzyl)imidazol-4-yl]valeric acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Angiotensin II receptor 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus thyrotropin releasing hormone receptor Angiotensin II receptor   359 aa 337 aa 24.0 %
Echinococcus granulosus allatostatin A receptor Angiotensin II receptor   359 aa 348 aa 25.9 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Angiotensin II receptor   359 aa 311 aa 23.5 %
Loa Loa (eye worm) neuropeptide F receptor Angiotensin II receptor   359 aa 356 aa 24.2 %
Echinococcus multilocularis neuropeptide receptor Angiotensin II receptor   359 aa 316 aa 25.3 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Angiotensin II receptor   359 aa 407 aa 19.4 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Angiotensin II receptor   359 aa 406 aa 20.0 %
Echinococcus granulosus growth hormone secretagogue receptor type 1 Angiotensin II receptor   359 aa 351 aa 21.9 %
Brugia malayi GnHR receptor homolog Angiotensin II receptor   359 aa 364 aa 20.9 %
Onchocerca volvulus Angiotensin II receptor   359 aa 386 aa 24.9 %
Brugia malayi ORL1-like opioid receptor Angiotensin II receptor   359 aa 314 aa 20.1 %
Onchocerca volvulus Angiotensin II receptor   359 aa 314 aa 25.8 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Angiotensin II receptor   359 aa 334 aa 23.7 %
Onchocerca volvulus Angiotensin II receptor   359 aa 312 aa 19.2 %
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Angiotensin II receptor   359 aa 303 aa 22.4 %
Loa Loa (eye worm) hypothetical protein Angiotensin II receptor   359 aa 330 aa 26.7 %
Schistosoma mansoni opsin-like receptor Angiotensin II receptor   359 aa 299 aa 25.1 %
Echinococcus multilocularis growth hormone secretagogue receptor type 1 Angiotensin II receptor   359 aa 351 aa 21.9 %
Echinococcus granulosus tm gpcr rhodopsin Angiotensin II receptor   359 aa 303 aa 22.4 %
Onchocerca volvulus Angiotensin II receptor   359 aa 303 aa 25.1 %
Echinococcus granulosus neuropeptide receptor Angiotensin II receptor   359 aa 316 aa 25.0 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Angiotensin II receptor   359 aa 346 aa 18.2 %
Loa Loa (eye worm) hypothetical protein Angiotensin II receptor   359 aa 335 aa 23.3 %
Echinococcus multilocularis G-protein coupled receptor, putative Angiotensin II receptor   359 aa 308 aa 22.4 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Angiotensin II receptor   359 aa 336 aa 22.3 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Angiotensin II receptor   359 aa 352 aa 20.5 %
Echinococcus multilocularis allatostatin A receptor Angiotensin II receptor   359 aa 348 aa 25.9 %
Brugia malayi putative neuropeptide receptor NPR1 Angiotensin II receptor   359 aa 295 aa 27.5 %
Schistosoma mansoni peptide (allatostatin)-like receptor Angiotensin II receptor   359 aa 314 aa 26.1 %
Schistosoma mansoni adenoreceptor Angiotensin II receptor   359 aa 329 aa 24.0 %
Schistosoma japonicum Rhodopsin, putative Angiotensin II receptor   359 aa 327 aa 24.2 %
Onchocerca volvulus Angiotensin II receptor   359 aa 395 aa 23.0 %
Onchocerca volvulus Angiotensin II receptor   359 aa 294 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0032 0.5 0.5
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0032 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0032 0.5 0.5
Leishmania major cytochrome p450-like protein 0.0032 0.5 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0032 0.5 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0032 0.5 0.5
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0032 0.5 0.5
Brugia malayi Cytochrome P450 family protein 0.0032 0.5 0.5
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0032 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0032 0.5 0.5
Leishmania major cytochrome p450-like protein 0.0032 0.5 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0032 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0032 0.5 0.5
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0032 0.5 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0032 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0032 0.5 0.5
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0032 0.5 0.5
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0032 0.5 0.5
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0032 0.5 0.5
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0032 0.5 0.5
Brugia malayi cytochrome P450 0.0032 0.5 0.5
Mycobacterium leprae putative cytochrome p450 0.0032 0.5 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0032 0.5 0.5
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0032 0.5 0.5
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0032 0.5 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0032 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0032 0.5 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0032 0.5 0.5
Loa Loa (eye worm) cytochrome P450 0.0032 0.5 0.5
Leishmania major cytochrome p450-like protein 0.0032 0.5 0.5
Brugia malayi Cytochrome P450 family protein 0.0032 0.5 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0032 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0032 0.5 0.5
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0032 0.5 0.5
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0032 0.5 0.5
Trypanosoma brucei cytochrome P450, putative 0.0032 0.5 0.5
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0032 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0032 0.5 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0032 0.5 0.5
Loa Loa (eye worm) CYP4Cod1 0.0032 0.5 0.5
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0032 0.5 0.5
Echinococcus multilocularis 0.0032 0.5 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0032 0.5 0.5
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0032 0.5 0.5
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0032 0.5 0.5
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0032 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0032 0.5 0.5
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0032 0.5 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0032 0.5 0.5
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0032 0.5 0.5
Echinococcus granulosus cytochrome P450 2K1 0.0032 0.5 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0032 0.5 0.5
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0032 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0032 0.5 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0032 0.5 0.5
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0032 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0032 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0032 0.5 0.5
Schistosoma mansoni hypothetical protein 0.0032 0.5 0.5
Brugia malayi Cytochrome P450 family protein 0.0032 0.5 0.5
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0032 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0032 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0032 0.5 0.5
Schistosoma mansoni cytochrome P450 0.0032 0.5 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0032 0.5 0.5
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0032 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0032 0.5 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0032 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 17 uM Inhibition of [125I]-angiotensin II specific binding to rat mesenteric arteries ChEMBL. 1433195
IC50 (binding) = 17 uM Inhibition of [125I]-angiotensin II specific binding to rat mesenteric arteries ChEMBL. 1433195
Kb (functional) = 11 uM Inhibition of angiotensin II induced vasoconstriction of rabbit aorta ChEMBL. 1433195
Kb (functional) = 11 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.

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