Detailed information for compound 181545

Basic information

Technical information
  • TDR Targets ID: 181545
  • Name: (6S)-1-benzhydryl-5-(2,2-diphenylacetyl)-6,7- dihydro-4H-imidazo[4,5-c]pyridine-6-carboxyli c acid
  • MW: 527.612 | Formula: C34H29N3O3
  • H donors: 1 H acceptors: 4 LogP: 5.62 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N1Cc2ncn(c2C[C@H]1C(=O)O)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1
  • InChi: 1S/C34H29N3O3/c38-33(31(24-13-5-1-6-14-24)25-15-7-2-8-16-25)36-22-28-29(21-30(36)34(39)40)37(23-35-28)32(26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20,23,30-32H,21-22H2,(H,39,40)/t30-/m0/s1
  • InChiKey: RUIVHQNVXDCNFO-PMERELPUSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (6S)-1-benzhydryl-5-(1-oxo-2,2-diphenylethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
  • (6S)-1-benzhydryl-5-(2,2-diphenylethanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
  • (6S)-5-[2,2-di(phenyl)acetyl]-1-[di(phenyl)methyl]-6,7-dihydro-4H-imidazo[5,4-d]pyridine-6-carboxylic acid
  • (6S)-1-[di(phenyl)methyl]-5-[1-oxo-2,2-di(phenyl)ethyl]-6,7-dihydro-4H-imidazo[5,4-d]pyridine-6-carboxylic acid
  • (6S)-5-[2,2-di(phenyl)ethanoyl]-1-[di(phenyl)methyl]-6,7-dihydro-4H-imidazo[5,4-d]pyridine-6-carboxylic 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
Onchocerca volvulus Angiotensin II receptor   359 aa 314 aa 25.8 %
Onchocerca volvulus Angiotensin II receptor   359 aa 395 aa 23.0 %
Brugia malayi ORL1-like opioid receptor Angiotensin II receptor   359 aa 314 aa 20.1 %
Echinococcus multilocularis allatostatin A receptor Angiotensin II receptor   359 aa 348 aa 25.9 %
Schistosoma mansoni adenoreceptor Angiotensin II receptor   359 aa 329 aa 24.0 %
Brugia malayi GnHR receptor homolog Angiotensin II receptor   359 aa 364 aa 20.9 %
Echinococcus multilocularis growth hormone secretagogue receptor type 1 Angiotensin II receptor   359 aa 351 aa 21.9 %
Loa Loa (eye worm) neuropeptide F receptor Angiotensin II receptor   359 aa 356 aa 24.2 %
Schistosoma japonicum Rhodopsin, putative Angiotensin II receptor   359 aa 327 aa 24.2 %
Onchocerca volvulus Angiotensin II receptor   359 aa 294 aa 23.8 %
Echinococcus granulosus tm gpcr rhodopsin Angiotensin II receptor   359 aa 303 aa 22.4 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Angiotensin II receptor   359 aa 406 aa 20.0 %
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Angiotensin II receptor   359 aa 303 aa 22.4 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Angiotensin II receptor   359 aa 311 aa 23.5 %
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 granulosus neuropeptide receptor Angiotensin II receptor   359 aa 316 aa 25.0 %
Schistosoma mansoni opsin-like receptor Angiotensin II receptor   359 aa 299 aa 25.1 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Angiotensin II receptor   359 aa 352 aa 20.5 %
Onchocerca volvulus Angiotensin II receptor   359 aa 303 aa 25.1 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Angiotensin II receptor   359 aa 407 aa 19.4 %
Loa Loa (eye worm) hypothetical protein Angiotensin II receptor   359 aa 335 aa 23.3 %
Echinococcus granulosus allatostatin A receptor Angiotensin II receptor   359 aa 348 aa 25.9 %
Onchocerca volvulus Angiotensin II receptor   359 aa 386 aa 24.9 %
Echinococcus multilocularis neuropeptide receptor Angiotensin II receptor   359 aa 316 aa 25.3 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Angiotensin II receptor   359 aa 346 aa 18.2 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Angiotensin II receptor   359 aa 336 aa 22.3 %
Loa Loa (eye worm) hypothetical protein Angiotensin II receptor   359 aa 330 aa 26.7 %
Schistosoma mansoni peptide (allatostatin)-like receptor Angiotensin II receptor   359 aa 314 aa 26.1 %
Echinococcus multilocularis G-protein coupled receptor, putative Angiotensin II receptor   359 aa 308 aa 22.4 %
Echinococcus granulosus thyrotropin releasing hormone receptor Angiotensin II receptor   359 aa 337 aa 24.0 %
Brugia malayi putative neuropeptide receptor NPR1 Angiotensin II receptor   359 aa 295 aa 27.5 %
Echinococcus granulosus growth hormone secretagogue receptor type 1 Angiotensin II receptor   359 aa 351 aa 21.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.1496 1 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0065 0.0122 0.0609
Trypanosoma cruzi cysteine peptidase, putative 0.0065 0.0122 0.0609
Plasmodium falciparum ataxin-2 like protein, putative 0.0077 0.0203 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0065 0.0122 0.0609
Toxoplasma gondii LsmAD domain-containing protein 0.0077 0.0203 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0077 0.0203 1
Brugia malayi Latrophilin receptor protein 2 0.0079 0.0217 0.0202
Schistosoma mansoni hypothetical protein 0.017 0.0848 1
Schistosoma mansoni hypothetical protein 0.0079 0.0217 0.0374
Mycobacterium tuberculosis Probable aminotransferase 0.0529 0.3326 1
Trypanosoma brucei PAB1-binding protein , putative 0.0077 0.0203 0.1015
Loa Loa (eye worm) latrophilin receptor protein 2 0.0079 0.0217 0.0014
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0058 0.0072 0.0358
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0065 0.0122 0.0609
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0249 0.1392 0.1213
Echinococcus multilocularis GPCR, family 2 0.0079 0.0217 0.0584
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0136 0.0613 0.6414
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0079 0.0217 0.0584
Mycobacterium tuberculosis Conserved hypothetical protein 0.0178 0.0899 0.2255
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0136 0.0613 0.0598
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0136 0.0613 0.0418
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0065 0.0122 0.0609
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.016 0.0774 0.3871
Trypanosoma cruzi PAB1-binding protein , putative 0.0077 0.0203 0.1015
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0337 0.2 1
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0075 0.0192 0.929
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0337 0.2 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0136 0.0613 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0136 0.0613 1
Leishmania major mitochondrial DNA polymerase beta 0.0337 0.2 1
Leishmania major hypothetical protein, conserved 0.0077 0.0203 0.0433
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0136 0.0613 1
Brugia malayi latrophilin 2 splice variant baaae 0.017 0.0848 0.0834
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0075 0.0192 0.0177
Loa Loa (eye worm) hypothetical protein 0.017 0.0848 0.0658
Schistosoma mansoni hypothetical protein 0.0079 0.0217 0.0374
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0059 0.0083 0.0414
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0065 0.0122 0.0609
Echinococcus granulosus GPCR family 2 0.0079 0.0217 0.0584
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0079 0.0217 0.0584
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0079 0.0217 0.0584
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0079 0.0217 0.0584
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0529 0.3326 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0136 0.0613 1
Mycobacterium ulcerans hypothetical protein 0.0529 0.3326 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0249 0.1392 0.1379
Plasmodium vivax ataxin-2 like protein, putative 0.0077 0.0203 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0065 0.0122 0.0609
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0337 0.2 1
Loa Loa (eye worm) hypothetical protein 0.0249 0.1392 0.1213
Trypanosoma cruzi PAB1-binding protein , putative 0.0077 0.0203 0.1015
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0136 0.0613 0.6414
Trypanosoma cruzi major cysteine proteinase, putative 0.0051 0.0026 0.0128
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.016 0.0774 0.3473
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0075 0.0192 0.5
Trypanosoma cruzi cysteine peptidase, putative 0.0065 0.0122 0.0609
Loa Loa (eye worm) pax transcription factor protein 2 0.1496 1 1
Trypanosoma cruzi cruzipain precursor, putative 0.0065 0.0122 0.0609
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0065 0.0122 0.0609
Loa Loa (eye worm) hypothetical protein 0.0079 0.0217 0.0014
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0065 0.0122 0.0609
Schistosoma mansoni hypothetical protein 0.0079 0.0217 0.0374
Trypanosoma cruzi cysteine peptidase, putative 0.0065 0.0122 0.0609
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0075 0.0192 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0136 0.0613 0.6414
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0065 0.0122 0.0609
Mycobacterium ulcerans hypothetical protein 0.0178 0.0899 0.2255
Schistosoma mansoni hypothetical protein 0.0079 0.0217 0.0374
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0249 0.1392 0.1379
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0065 0.0122 0.0609
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0079 0.0217 0.0202
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0065 0.0122 0.0609
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0529 0.3326 1
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0529 0.3326 0.5
Brugia malayi hypothetical protein 0.0077 0.0203 0.0188
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.016 0.0774 0.3871
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0529 0.3326 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.11 uM Binding affinity against Angiotensin II receptor, from rat adrenal gland ChEMBL. 1956044
IC50 (binding) = 0.11 uM Binding affinity against Angiotensin II receptor, from rat adrenal gland ChEMBL. 1956044

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.