Compound Detail
CHEMBL3908315
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Cc1cc(O)cc(C)c1C[C@@H]1NC(=O)C(CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
Basic Information
| ChEMBL ID | CHEMBL3908315 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JAUDAXVKEGMCPI-CSQIJOFWSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
608.7
MW (Da)
-0.25
ALogP
7
HBA
9
HBD
224.6
PSA (Ų)
0.09
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 10.13 | 10.13 | 0.1 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 8.42 | 8.42 | 3.8 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 8.34 | 8.34 | 4.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 16.8 | nM | Cavia porcellus |
| Ke | 265.0 | nM | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.0745 | nM | 10.13 | Displacement of [3H]DAMGO from MOR in rat brain membrane measured after 2 hrs | 27676089 |
| Delta-type opioid receptor | Ki | = | 3.84 | nM | 8.42 | Displacement of [3H]DSLET from DOR in rat brain membrane measured after 2 hrs | 27676089 |
| Kappa-type opioid receptor | Ki | = | 4.55 | nM | 8.34 | 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 | 2 |
| 27676089 | 10.1021/acs.jmedchem.6b01200 | Delta-type opioid receptor | 2 |
| 27676089 | 10.1021/acs.jmedchem.6b01200 | Kappa-type opioid receptor | 2 |
| 27676089 | 10.1021/acs.jmedchem.6b01200 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine