Compound Detail
CHEMBL3897031
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Cc1cc(O)cc(C)c1C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
Basic Information
| ChEMBL ID | CHEMBL3897031 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | RDVGYJZVBMSCFU-XUJYPJAKSA-N |
3
Targets
3
Activities
1
Assay Types
9
PK Parameters
7
Publications
0
Known Names
Molecular Properties
622.8
MW (Da)
0.14
ALogP
7
HBA
9
HBD
224.6
PSA (Ų)
0.09
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 10.2 | 10.2 | 0.1 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 8.81 | 8.81 | 1.5 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 8.29 | 8.29 | 5.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 0.052 | ug.min/g | Mus musculus |
| AUC | 0.505 | ng.hr.mL-1 | Mus musculus |
| Cmax | 0.6 | ng/g | Mus musculus |
| Ke | 3.26 | nM | Cavia porcellus |
| Ke | 40.3 | nM | Cavia porcellus |
| Ke | 3.12 | nM | Cavia porcellus |
| Ke | 3.06 | nM | Cavia porcellus |
| Ke | 4.96 | nM | Cavia porcellus |
| Ke | 206.0 | nM | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.0637 | nM | 10.2 | Displacement of [3H]DAMGO from MOR in rat brain membrane measured after 2 hrs | 27676089 |
| Delta-type opioid receptor | Ki | = | 1.53 | nM | 8.81 | Displacement of [3H]DSLET from DOR in rat brain membrane measured after 2 hrs | 27676089 |
| Kappa-type opioid receptor | Ki | = | 5.11 | nM | 8.29 | Displacement of [3H]U69,593 from KOR in guinea pig brain membrane measured after... | 27676089 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27676089 | 10.1021/acs.jmedchem.6b01200 | Mu-type opioid receptor | 7 |
| 27676089 | 10.1021/acs.jmedchem.6b01200 | Rattus norvegicus | 6 |
| 27676089 | 10.1021/acs.jmedchem.6b01200 | ADMET | 5 |
| 27676089 | 10.1021/acs.jmedchem.6b01200 | Kappa-type opioid receptor | 3 |
| 27676089 | 10.1021/acs.jmedchem.6b01200 | Delta-type opioid receptor | 2 |
| 27676089 | 10.1021/acs.jmedchem.6b01200 | Unchecked | 2 |
| 27676089 | 10.1021/acs.jmedchem.6b01200 | Albumin | 1 |
Data from ChEMBL 36 via Core Engine