Compound Detail
CHEMBL5175179
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C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1ccco1
Basic Information
| ChEMBL ID | CHEMBL5175179 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RATBBTRECYJTEP-XYFUKPFPSA-N |
3
Targets
4
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
628.7
MW (Da)
2.43
ALogP
7
HBA
6
HBD
196.8
PSA (Ų)
0.12
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.96
EC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 10.96 | 10.96 | 0.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.48 | 7.48 | 33.3 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 5.17 | 5.17 | 6700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 5.0 | hr | Mus musculus |
| T1/2 | 5.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.011 | nM | 10.96 | Displacement of [3H]DAMGO from MOP (unknown origin) stably expressed in HEK293 c... | 34995453 |
| Delta-type opioid receptor | Ki | = | 33.32 | nM | 7.48 | Displacement of [3H]DPDPE from DOP (unknown origin) stably expressed in HEK293 c... | 34995453 |
| Kappa-type opioid receptor | Ki | = | 6700.0 | nM | 5.17 | Displacement of [3H]U69593 from KOP (unknown origin) stably expressed in HEK293 ... | 34995453 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34995453 | 10.1021/acs.jmedchem.0c01915 | Mu-type opioid receptor | 3 |
| 34995453 | 10.1021/acs.jmedchem.0c01915 | Mus musculus | 2 |
| 34995453 | 10.1021/acs.jmedchem.0c01915 | ADMET | 2 |
| 34995453 | 10.1021/acs.jmedchem.0c01915 | Kappa-type opioid receptor | 1 |
| 34995453 | 10.1021/acs.jmedchem.0c01915 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine