Detailed information for compound 216426

Basic information

Technical information
  • TDR Targets ID: 216426
  • Name: methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo- 3-(2-thiophen-3-ylethyl)imidazolidin-4-yliden e]methyl]imidazol-1-yl]methyl]benzoate
  • MW: 548.696 | Formula: C30H36N4O4S
  • H donors: 0 H acceptors: 4 LogP: 5.64 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCc1ncc(n1Cc1ccc(cc1)C(=O)OC)/C=C/1\N(CCc2cscc2)C(=O)N(C1=O)CCCC
  • InChi: 1S/C30H36N4O4S/c1-4-6-8-27-31-19-25(34(27)20-22-9-11-24(12-10-22)29(36)38-3)18-26-28(35)33(15-7-5-2)30(37)32(26)16-13-23-14-17-39-21-23/h9-12,14,17-19,21H,4-8,13,15-16,20H2,1-3H3/b26-18-
  • InChiKey: HTJGALGADDWWDT-ITYLOYPMSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-[2-(3-thienyl)ethyl]imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
  • 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-[2-(3-thienyl)ethyl]-4-imidazolidinylidene]methyl]-1-imidazolyl]methyl]benzoic acid methyl ester
  • 4-[[2-butyl-5-[(Z)-[1-butyl-2,5-diketo-3-[2-(3-thienyl)ethyl]imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid methyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens angiotensin II receptor, type 1 Starlite/ChEMBL No references
Rattus norvegicus Angiotensin II receptor (AT-1) type-1 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
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 309 aa 18.8 %
Schistosoma mansoni opsin-like receptor Angiotensin II receptor (AT-1) type-1   359 aa 299 aa 25.8 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Angiotensin II receptor (AT-1) type-1   359 aa 363 aa 23.4 %
Loa Loa (eye worm) hypothetical protein Angiotensin II receptor (AT-1) type-1   359 aa 329 aa 24.0 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Angiotensin II receptor (AT-1) type-1   359 aa 354 aa 20.6 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Angiotensin II receptor (AT-1) type-1   359 aa 366 aa 19.7 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 292 aa 24.7 %
Echinococcus granulosus neuropeptide receptor Angiotensin II receptor (AT-1) type-1   359 aa 317 aa 24.6 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Angiotensin II receptor (AT-1) type-1   359 aa 365 aa 20.0 %
Echinococcus granulosus tm gpcr rhodopsin Angiotensin II receptor (AT-1) type-1   359 aa 300 aa 21.0 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 350 aa 24.0 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 386 aa 24.4 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Angiotensin II receptor (AT-1) type-1   359 aa 346 aa 18.2 %
Schistosoma mansoni peptide (allatostatin)-like receptor Angiotensin II receptor (AT-1) type-1   359 aa 323 aa 25.7 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Angiotensin II receptor (AT-1) type-1   359 aa 307 aa 24.1 %
Echinococcus granulosus allatostatin A receptor Angiotensin II receptor (AT-1) type-1   359 aa 342 aa 27.2 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 314 aa 25.2 %
Echinococcus granulosus growth hormone secretagogue receptor type 1 Angiotensin II receptor (AT-1) type-1   359 aa 343 aa 23.0 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 355 aa 23.9 %
Loa Loa (eye worm) hypothetical protein Angiotensin II receptor (AT-1) type-1   359 aa 308 aa 27.6 %
Echinococcus granulosus thyrotropin releasing hormone receptor Angiotensin II receptor (AT-1) type-1   359 aa 363 aa 23.7 %
Loa Loa (eye worm) neuropeptide F receptor Angiotensin II receptor (AT-1) type-1   359 aa 344 aa 23.5 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 305 aa 24.9 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Angiotensin II receptor (AT-1) type-1   359 aa 325 aa 20.9 %
Brugia malayi putative neuropeptide receptor NPR1 Angiotensin II receptor (AT-1) type-1   359 aa 295 aa 27.1 %
Echinococcus multilocularis neuropeptide receptor Angiotensin II receptor (AT-1) type-1   359 aa 317 aa 24.9 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Angiotensin II receptor (AT-1) type-1   359 aa 350 aa 23.1 %
Brugia malayi GnHR receptor homolog Angiotensin II receptor (AT-1) type-1   359 aa 357 aa 20.4 %
Brugia malayi ORL1-like opioid receptor Angiotensin II receptor (AT-1) type-1   359 aa 314 aa 20.4 %
Echinococcus multilocularis G-protein coupled receptor, putative Angiotensin II receptor (AT-1) type-1   359 aa 307 aa 22.1 %
Echinococcus multilocularis allatostatin A receptor Angiotensin II receptor (AT-1) type-1   359 aa 342 aa 26.6 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor angiotensin II receptor, type 1 359 aa 403 aa 19.1 %
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Angiotensin II receptor (AT-1) type-1   359 aa 300 aa 21.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1196 0.6863 0.7383
Brugia malayi Putative carbonic anhydrase 5 precursor 0.1196 0.6863 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1196 0.6863 0.7383
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.0232 0.1007 0.1835
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1196 0.6863 1
Entamoeba histolytica carbonic anhydrase, putative 0.1425 0.826 1
Schistosoma mansoni carbonic anhydrase 0.1425 0.826 1
Mycobacterium ulcerans carbonic anhydrase 0.1425 0.826 0.9536
Trichomonas vaginalis conserved hypothetical protein 0.1491 0.8661 1
Onchocerca volvulus 0.0201 0.0817 1
Trichomonas vaginalis conserved hypothetical protein 0.1491 0.8661 1
Toxoplasma gondii hypothetical protein 0.0547 0.2921 0.5
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0892 0.5015 0.9256
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0766 0.4252 0.7843
Mycobacterium ulcerans carbonic anhydrase 0.1491 0.8661 1
Echinococcus granulosus carbonic anhydrase 0.0547 0.2921 0.4243
Leishmania major carbonic anhydrase family protein, putative 0.1425 0.826 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1196 0.6863 0.5
Echinococcus granulosus carbonic anhydrase II 0.1196 0.6863 1
Plasmodium falciparum carbonic anhydrase 0.0547 0.2921 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1196 0.6863 0.5568
Mycobacterium leprae Probable transmembrane transport protein 0.0232 0.1007 0.1219
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1196 0.6863 0.5
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.0958 0.5417 1
Onchocerca volvulus Putative sulfate transporter 0.0201 0.0817 1
Loa Loa (eye worm) carbonic anhydrase 3 0.1196 0.6863 0.5568
Wolbachia endosymbiont of Brugia malayi 2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase 0.0069 0.0016 0.5
Echinococcus granulosus carbonic anhydrase 0.0547 0.2921 0.4243
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1425 0.826 1
Trypanosoma brucei carbonic anhydrase-like protein 0.1196 0.6863 0.5
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.0069 0.0016 0.5
Echinococcus multilocularis carbonic anhydrase II 0.1196 0.6863 1
Echinococcus granulosus carbonic anhydrase 0.0547 0.2921 0.4243

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 14.6 nM Binding affinity expressed as IC50 to the Angiotensin II receptor, type 1, from rat liver membrane ChEMBL. 7562906
IC50 (binding) = 14.6 nM Binding affinity expressed as IC50 to the Angiotensin II receptor, type 1, from rat liver membrane ChEMBL. 7562906
IC50 (binding) = 14.6 nM Antagonist activity at angiotensin 2 type-1 receptor (unknown origin) ChEMBL. No reference
log(1/C) (binding) = -1.164 Antagonist activity at angiotensin 2 type-1 receptor (unknown origin) 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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