Compound Detail
CHEMBL2114980
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2cc(-c3ccccc3)ccc2C[C@H]1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL2114980 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FMZZUYRGAFKBEJ-DQEYMECFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
3.58
ALogP
4
HBA
3
HBD
103.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | IC50 | 7.88 | 7.88 | 13.2 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 6.2 | 6.2 | 635.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 5.24 | 5.24 | 5740.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | IC50 | = | 13.2 | nM | 7.88 | Compound was evaluated for binding affinity towards Opioid receptor delta 1 by d... | 10673103 |
| Mu-type opioid receptor | IC50 | = | 635.0 | nM | 6.2 | Compound was evaluated for binding affinity towards Opioid receptor mu 1 by disp... | 10673103 |
| Kappa-type opioid receptor | IC50 | = | 5740.0 | nM | 5.24 | Compound was evaluated for binding affinity towards Opioid receptor kappa 1 by d... | 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