Compound Detail
CHEMBL45842
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COc1ccc(-c2cc3c(cc2OC)CN(C(=O)C(N)Cc2c(C)cc(O)cc2C)[C@H](C(=O)O)C3)cc1
Basic Information
| ChEMBL ID | CHEMBL45842 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OJPCPUPFXXXFDC-AMVUTOCUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
504.6
MW (Da)
3.60
ALogP
6
HBA
3
HBD
122.3
PSA (Ų)
0.45
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | IC50 | 5.82 | 5.82 | 1520.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 5.33 | 5.33 | 4640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | IC50 | = | 1520.0 | nM | 5.82 | Compound was evaluated for binding affinity towards Opioid receptor delta 1 by d... | 10673103 |
| Mu-type opioid receptor | IC50 | = | 4640.0 | nM | 5.33 | Compound was evaluated for binding affinity towards Opioid receptor mu 1 by disp... | 10673103 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10673103 | 10.1016/s0960-894x(99)00652-6 | Delta-type opioid receptor | 1 |
| 10673103 | 10.1016/s0960-894x(99)00652-6 | Mu-type opioid receptor | 1 |
| 10673103 | 10.1016/s0960-894x(99)00652-6 | Kappa-type opioid receptor | 1 |
| 10673103 | 10.1016/s0960-894x(99)00652-6 | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine