Compound Detail
CHEMBL2114981
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COc1c(Br)cc2c(c1Br)CN(C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)[C@H](C(=O)O)C2
Basic Information
| ChEMBL ID | CHEMBL2114981 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VAQUOHIPGUNOLA-ROUUACIJSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
556.2
MW (Da)
3.45
ALogP
5
HBA
3
HBD
113.1
PSA (Ų)
0.52
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.6
EC50 1 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 7.55 | 7.55 | 28.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 5.78 | 5.78 | 1670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | IC50 | = | 2.5 | nM | 8.6 | Compound was evaluated for binding affinity towards Opioid receptor delta 1 by d... | 10673103 |
| Delta-type opioid receptor | EC50 | = | 28.0 | nM | 7.55 | Effective concentration for agonistic activity towards delta opioid receptor was... | 10673103 |
| Mu-type opioid receptor | IC50 | = | 1670.0 | nM | 5.78 | 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 | 2 |
| 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