Compound Detail
CHEMBL1689552
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1cc(CC(N)C(=O)N[C@@H]2CCCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)NC(Cc2ccc(F)cc2)C(N)=O)cc(C)c1O
Basic Information
| ChEMBL ID | CHEMBL1689552 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWVKPKQASKYLOF-IPTZJXHTSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
645.8
MW (Da)
2.63
ALogP
6
HBA
6
HBD
176.6
PSA (Ų)
0.17
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.89
EC50 1 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 9.89 | 9.89 | 0.1 | 1 |
| Mu-type opioid receptor CHEMBL270 | EC50 | 7.29 | 7.29 | 51.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 7.02 | 7.02 | 96.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 20.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.13 | nM | 9.89 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane homogena... | 21287991 |
| Mu-type opioid receptor | EC50 | = | 51.0 | nM | 7.29 | Agonist activity at mu opioid receptor in rat brain membrane by [35S]GTPgammaS b... | 21287991 |
| Delta-type opioid receptor | Ki | = | 96.0 | nM | 7.02 | Displacement of [3H][Ile5,6]deltorphin2 from delta opioid receptor in rat brain ... | 21287991 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21287991 | 10.1021/jm101515v | Mu-type opioid receptor | 4 |
| 21287991 | 10.1021/jm101515v | Brain | 1 |
| 21287991 | 10.1021/jm101515v | Unchecked | 1 |
| 21287991 | 10.1021/jm101515v | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine