Detailed information for compound 182707
Basic information
Technical information
- TDR Targets ID: 182707
- Name: 1-benzyl-5-(2-phenylacetyl)-6,7-dihydro-4H-im idazo[4,5-c]pyridine-6-carboxylic acid
- MW: 375.42 | Formula: C22H21N3O3
-
H donors: 1
H acceptors: 4
LogP: 2.23
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(N1Cc2ncn(c2CC1C(=O)O)Cc1ccccc1)Cc1ccccc1
- InChi: 1S/C22H21N3O3/c26-21(11-16-7-3-1-4-8-16)25-14-18-19(12-20(25)22(27)28)24(15-23-18)13-17-9-5-2-6-10-17/h1-10,15,20H,11-14H2,(H,27,28)
- InChiKey: JSRPPNHORAJQLL-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 1-benzyl-5-(1-oxo-2-phenylethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
- 5-(2-phenylethanoyl)-1-(phenylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
- 5-(2-phenylacetyl)-1-(phenylmethyl)-6,7-dihydro-4H-imidazo[5,4-d]pyridine-6-carboxylic acid
- 5-(1-oxo-2-phenylethyl)-1-(phenylmethyl)-6,7-dihydro-4H-imidazo[5,4-d]pyridine-6-carboxylic acid
- 1-(benzyl)-5-(2-phenylacetyl)-6,7-dihydro-4H-imidazo[5,4-d]pyridine-6-carboxylic acid
- 5-(2-phenylethanoyl)-1-(phenylmethyl)-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
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | Carboxylesterase family protein | 0.3573 | 1 | 1 |
| Mycobacterium ulcerans | carboxylesterase, LipT | 0.0604 | 0 | 0.5 |
| Onchocerca volvulus | 0.0604 | 0 | 0.5 | |
| Loa Loa (eye worm) | carboxylesterase | 0.3573 | 1 | 1 |
| Trichomonas vaginalis | spcc417.12 protein, putative | 0.0604 | 0 | 0.5 |
| Echinococcus granulosus | acetylcholinesterase | 0.3573 | 1 | 1 |
| Echinococcus multilocularis | acetylcholinesterase | 0.3573 | 1 | 1 |
| Trichomonas vaginalis | carboxylesterase domain containing protein, putative | 0.0604 | 0 | 0.5 |
| Echinococcus multilocularis | carboxylesterase 5A | 0.3573 | 1 | 1 |
| Mycobacterium tuberculosis | Carboxylesterase LipT | 0.0604 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.3573 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.3573 | 1 | 1 |
| Echinococcus granulosus | carboxylesterase 5A | 0.3573 | 1 | 1 |
| Schistosoma mansoni | family S9 non-peptidase homologue (S09 family) | 0.3573 | 1 | 1 |
| Mycobacterium tuberculosis | POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) | 0.0604 | 0 | 0.5 |
| Onchocerca volvulus | 0.0604 | 0 | 0.5 | |
| Onchocerca volvulus | 0.0604 | 0 | 0.5 | |
| Onchocerca volvulus | 0.0604 | 0 | 0.5 | |
| Onchocerca volvulus | 0.0604 | 0 | 0.5 | |
| Loa Loa (eye worm) | acetylcholinesterase 1 | 0.3573 | 1 | 1 |
| Echinococcus multilocularis | acetylcholinesterase | 0.3573 | 1 | 1 |
| Echinococcus granulosus | acetylcholinesterase | 0.3573 | 1 | 1 |
| Mycobacterium tuberculosis | POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) | 0.0604 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 0.74 uM | Binding affinity against Angiotensin II receptor, from rat adrenal gland | ChEMBL. | 1956044 |
| IC50 (binding) | = 0.74 uM | Binding affinity against Angiotensin II receptor, from rat adrenal gland | ChEMBL. | 1956044 |
| IC50 (binding) | = 1.4 uM | Binding affinity against Angiotensin II receptor, from rat adrenal gland | ChEMBL. | 1956044 |
| IC50 (binding) | = 1.4 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.
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
- PubChem: 14403785
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.