Compound Detail
CHEMBL4762529
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
COc1ccc2c3c1O[C@@H]1[C@@]4(OC)C=CC5(C[C@@H]4[C@@](C)(O)CCc4ccccc4)[C@@H](C2)N(C)CC[C@@]315
Basic Information
| ChEMBL ID | CHEMBL4762529 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FAIFRACTBXWXGY-QOCATQFPSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
487.6
MW (Da)
4.30
ALogP
5
HBA
1
HBD
51.2
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.9
EC50 1 meas. best 8.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 10.9 | 10.9 | 0.0 | 1 |
| Opioid receptors; mu & delta CHEMBL2095155 | EC50 | 8.99 | 8.99 | 1.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 8.66 | 8.66 | 2.2 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 8.11 | 8.11 | 7.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.0125 | nM | 10.9 | Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes measured after ... | 32092588 |
| Opioid receptors; mu & delta | EC50 | = | 1.023 | nM | 8.99 | Effect on MOR/DOR in Wistar rat brain membranes measured after 60 mins by [35S]G... | 32092588 |
| Kappa-type opioid receptor | Ki | = | 2.186 | nM | 8.66 | Displacement of [3H]HS665 from KOR in guinea pig brain membranes measured after ... | 32092588 |
| Delta-type opioid receptor | Ki | = | 7.73 | nM | 8.11 | Displacement of [3H]Ile5'6-deltorphin II from DOR in Wistar rat brain membranes ... | 32092588 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32092588 | 10.1016/j.ejmech.2020.112145 | Opioid receptors; mu & delta | 3 |
| 32092588 | 10.1016/j.ejmech.2020.112145 | Unchecked | 2 |
| 32092588 | 10.1016/j.ejmech.2020.112145 | Mu-type opioid receptor | 1 |
| 32092588 | 10.1016/j.ejmech.2020.112145 | Delta-type opioid receptor | 1 |
| 32092588 | 10.1016/j.ejmech.2020.112145 | Kappa-type opioid receptor | 1 |
| 32092588 | 10.1016/j.ejmech.2020.112145 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine