Detailed information for compound 329325
Basic information
Technical information
- Name: Unnamed compound
- MW: 412.479 | Formula: C23H28N2O5
-
H donors: 1
H acceptors: 1
LogP: 3.41
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: COc1cc(cc(c1C)OC)C(=O)NC1CCCN(C1)Cc1ccc2c(c1)OCO2
- InChi: 1S/C23H28N2O5/c1-15-20(27-2)10-17(11-21(15)28-3)23(26)24-18-5-4-8-25(13-18)12-16-6-7-19-22(9-16)30-14-29-19/h6-7,9-11,18H,4-5,8,12-14H2,1-3H3,(H,24,26)
- InChiKey: ASYWRGGARJFSPX-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| 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
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Echinococcus multilocularis | neuropeptides capa receptor | melanin-concentrating hormone receptor 1 | 353 aa | 334 aa | 20.7 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | hormone-sensitive lipase (S09 family) | 0.4399 | 1 | 1 |
| Brugia malayi | Carboxylesterase family protein | 0.1288 | 0 | 0.5 |
| Schistosoma mansoni | hormone-sensitive lipase (S09 family) | 0.4399 | 1 | 1 |
| Schistosoma mansoni | hormone-sensitive lipase (S09 family) | 0.4399 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.4399 | 1 | 1 |
| Brugia malayi | Carboxylesterase family protein | 0.1288 | 0 | 0.5 |
| Echinococcus multilocularis | hormone sensitive lipase | 0.4399 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| AUC (ADMET) | = 9801 ng h/ml | Plasma level area under the curve in plasma in diet induced obese mouse(DIO) at a oral dose of 10 mg/kg | ChEMBL. | 15950463 |
| AUC (ADMET) | = 11885 ng h/ml | Plasma level area under the curve in dog after oral dose of 2.5 mg/kg | ChEMBL. | 15950463 |
| AUC (ADMET) | = 14118 ng h/ml | Plasma level area under the curve in dog after intravenous dose of 2.5 mg/kg | ChEMBL. | 15950463 |
| AUC (ADMET) | = 24926 ng h/ml | Plasma level area under the curve in brain in diet induced obese mouse(DIO) at a oral dose of 10 mg/kg | ChEMBL. | 15950463 |
| Clp (ADMET) | = 0.18 l hr-1 kg-1 | Plasma clearence in dog after intravenous dose of 2.5 mg/kg | ChEMBL. | 15950463 |
| Cmax (ADMET) | = 930 ng ml-1 | Maximum plasma concentration in dog after oral dose of 2.5 mg/kg | ChEMBL. | 15950463 |
| Cmax (ADMET) | = 2297 ng ml-1 | Maximum plasma concentration in diet induced obese mouse(DIO) at a oral dose of 10 mg/kg | ChEMBL. | 15950463 |
| Cmax (ADMET) | = 5083 ng ml-1 | Maximum plasma concentration in brain in diet induced obese mouse(DIO) at a oral dose of 10 mg/kg | ChEMBL. | 15950463 |
| F (ADMET) | = 84.2 % | Bioavailability in dog after oral dose of 2.5 mg/kg | ChEMBL. | 15950463 |
| IC50 (binding) | = 0.003 uM | Inhibitory concentration required for binding affinity against mouse MCHr1 competing human neuronal IMR32 cells receptor in a radiometric binding assay | ChEMBL. | 15950463 |
| IC50 (binding) | = 0.003 uM | Inhibitory concentration required for binding affinity against mouse MCHr1 competing human neuronal IMR32 cells receptor in a radiometric binding assay | ChEMBL. | 15950463 |
| IC50 (functional) | = 0.09 uM | Inhibitory concentration required for functional antagonism of MCH mediated Ca+2 release competing human IMR32 cells receptor in a FLIPRTM based assay | ChEMBL. | 15950463 |
| IC50 (functional) | = 0.09 uM | Inhibitory concentration required for functional antagonism of MCH mediated Ca+2 release competing human IMR32 cells receptor in a FLIPRTM based assay | ChEMBL. | 15950463 |
| T max (ADMET) | = 3 hr | Maximum time required to reach plasma concentration in dog after oral dose of 2.5 mg/kg | ChEMBL. | 15950463 |
| T1/2 (ADMET) | = 2.8 hr | Half life time to reach plasma in diet induced obese mouse(DIO) at a oral dose of 10 mg/kg | ChEMBL. | 15950463 |
| T1/2 (ADMET) | = 3.7 hr | Half life time to reach brain in diet induced obese mouse(DIO) at a oral dose of 10 mg/kg | ChEMBL. | 15950463 |
| T1/2 (ADMET) | = 4.5 hr | Half life time required to reach plasma concentration in dog after intravenous dose of 2.5 mg/kg | ChEMBL. | 15950463 |
| T1/2 (ADMET) | = 6 hr | Half life time required to reach plasma in dog after oral dose of 2.5 mg/kg | ChEMBL. | 15950463 |
| Vb (ADMET) | = 1.2 l kg-1 | Volume of distribution in dog after intravenous dose of 2.5 mg/kg | ChEMBL. | 15950463 |
| Vc (ADMET) | = 0.9 l kg-1 | Apparent volume of the central plasma compartment in dog after intravenous dose of 2.5 mg/kg | ChEMBL. | 15950463 |
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: CHEMBL188937
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.