Compound Detail
CHEMBL500195
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CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL500195 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | MUCJBMLSOAIPBH-ORYMTKCHSA-N |
6
Targets
6
Activities
2
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
628.8
MW (Da)
3.05
ALogP
7
HBA
4
HBD
151.1
PSA (Ų)
0.23
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.3
IC50 2 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 7.3 | 7.3 | 50.4 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.3 | 7.3 | 50.4 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 7.13 | 7.13 | 74.1 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.61 | 6.61 | 247.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 6.61 | 6.61 | 247.0 | 1 |
| Mu-opioid receptor CHEMBL5430 | IC50 | 5.52 | 5.52 | 3002.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.7667 | hr | Mus musculus |
| T1/2 | 1.203 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 50.35 | nM | 7.3 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane | 18490168 |
| Mu-type opioid receptor | Ki | = | 50.35 | nM | 7.3 | Binding affinity to MOP (unknown origin) | 34995453 |
| Delta-type opioid receptor | IC50 | = | 74.12 | nM | 7.13 | Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi... | 18490168 |
| Delta-type opioid receptor | Ki | = | 247.0 | nM | 6.61 | Displacement of [3H]DPDPE from delta opioid receptor in rat brain membrane | 18490168 |
| Delta-type opioid receptor | Ki | = | 247.0 | nM | 6.61 | Binding affinity to DOP (unknown origin) | 34995453 |
| Mu-opioid receptor | IC50 | = | 3002.0 | nM | 5.52 | Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibitio... | 18490168 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18490168 | 10.1016/j.bmc.2008.05.001 | Unchecked | 2 |
| 18490168 | 10.1016/j.bmc.2008.05.001 | Delta-type opioid receptor | 2 |
| 34995453 | 10.1021/acs.jmedchem.0c01915 | ADMET | 2 |
| 18490168 | 10.1016/j.bmc.2008.05.001 | Mu-opioid receptor | 1 |
| 18490168 | 10.1016/j.bmc.2008.05.001 | Mu-type opioid receptor | 1 |
| 34995453 | 10.1021/acs.jmedchem.0c01915 | Mu-type opioid receptor | 1 |
| 34995453 | 10.1021/acs.jmedchem.0c01915 | Delta-type opioid receptor | 1 |
| 34995453 | 10.1021/acs.jmedchem.0c01915 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine