Detailed information for compound 372477
Basic information
Technical information
- TDR Targets ID: 372477
- Name: 4-(3,4-dimethylphenoxy)-3-[(4-phenylphenyl)ca rbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benza mide
- MW: 548.675 | Formula: C34H36N4O3
-
H donors: 3
H acceptors: 2
LogP: 6.17
Rotable bonds: 12
Rule of 5 violations (Lipinski): 2 - SMILES: O=C(Nc1cc(ccc1Oc1ccc(c(c1)C)C)C(=O)NCCN1CCCC1)Nc1ccc(cc1)c1ccccc1
- InChi: 1S/C34H36N4O3/c1-24-10-16-30(22-25(24)2)41-32-17-13-28(33(39)35-18-21-38-19-6-7-20-38)23-31(32)37-34(40)36-29-14-11-27(12-15-29)26-8-4-3-5-9-26/h3-5,8-17,22-23H,6-7,18-21H2,1-2H3,(H,35,39)(H2,36,37,40)
- InChiKey: NOHYKQAGOKRKCR-UHFFFAOYSA-N
Network
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Synonyms
- 4-(3,4-dimethylphenoxy)-3-[[oxo-(4-phenylanilino)methyl]amino]-N-[2-(1-pyrrolidinyl)ethyl]benzamide
- 4-(3,4-dimethylphenoxy)-3-[(4-phenylphenyl)carbamoylamino]-N-(2-pyrrolidinoethyl)benzamide
- 4-(3,4-dimethylphenoxy)-3-[[oxo-[(4-phenylphenyl)amino]methyl]amino]-N-(2-1-pyrrolidinylethyl)benzamide
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Rattus norvegicus | Melanin-concentrating hormone receptor 1 | Starlite/ChEMBL | References |
| Mus musculus | melanin-concentrating hormone receptor 1 | Starlite/ChEMBL | References |
| Homo sapiens | melanin-concentrating hormone receptor 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
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Mycobacterium tuberculosis | Probable thymidylate synthase ThyA (ts) (TSASE) | 0.1014 | 0.5 | 0.5 |
| Plasmodium falciparum | bifunctional dihydrofolate reductase-thymidylate synthase | 0.1014 | 0.5 | 0.5 |
| Onchocerca volvulus | 0.1014 | 0.5 | 0.5 | |
| Echinococcus multilocularis | thymidylate synthase | 0.1014 | 0.5 | 0.5 |
| Toxoplasma gondii | bifunctional dihydrofolate reductase-thymidylate synthase | 0.1014 | 0.5 | 0.5 |
| Mycobacterium ulcerans | thymidylate synthase | 0.1014 | 0.5 | 0.5 |
| Mycobacterium leprae | PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) | 0.1014 | 0.5 | 0.5 |
| Echinococcus granulosus | thymidylate synthase | 0.1014 | 0.5 | 0.5 |
| Plasmodium vivax | bifunctional dihydrofolate reductase-thymidylate synthase, putative | 0.1014 | 0.5 | 0.5 |
| Leishmania major | dihydrofolate reductase-thymidylate synthase | 0.1014 | 0.5 | 0.5 |
| Loa Loa (eye worm) | thymidylate synthase | 0.1014 | 0.5 | 0.5 |
| Trypanosoma cruzi | dihydrofolate reductase-thymidylate synthase | 0.1014 | 0.5 | 0.5 |
| Schistosoma mansoni | bifunctional dihydrofolate reductase-thymidylate synthase | 0.1014 | 0.5 | 0.5 |
| Trypanosoma brucei | dihydrofolate reductase-thymidylate synthase | 0.1014 | 0.5 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 140 nM | Inhibition of [125I]MCH binding to human MCHR1 expressed in HEK293 cells by HT-SPA | ChEMBL. | 16887348 |
| IC50 (binding) | = 140 nM | Inhibition of [125I]MCH binding to human MCHR1 expressed in HEK293 cells by HT-SPA | ChEMBL. | 16887348 |
| IC50 (binding) | = 260 nM | Inhibition of [125I]MCH binding to rat MCHR1 expressed in HEK293 cells by HT-SPA | ChEMBL. | 16887348 |
| IC50 (binding) | = 260 nM | Inhibition of [125I]MCH binding to rat MCHR1 expressed in HEK293 cells by HT-SPA | ChEMBL. | 16887348 |
| IC50 (binding) | = 400 nM | Inhibition of [125I]MCH binding to mouse MCHR1 expressed in HEK293 cells by HT-SPA | ChEMBL. | 16887348 |
| IC50 (binding) | = 400 nM | Inhibition of [125I]MCH binding to mouse MCHR1 expressed in HEK293 cells by HT-SPA | ChEMBL. | 16887348 |
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
- ChEMBL: CHEMBL373886
- PubChem: 11678370
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.