Compound Detail
CHEMBL4111231
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CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1)[C@H]2O5
Basic Information
| ChEMBL ID | CHEMBL4111231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADMSKYBLTWMPPO-QGUHJXFESA-N |
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
433.6
MW (Da)
3.71
ALogP
5
HBA
2
HBD
60.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 9.08
Ki 4 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 10.1 | 10.1 | 0.1 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 9.08 | 9.08 | 0.8 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.88 | 8.88 | 1.3 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 8.04 | 8.04 | 9.2 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.86 | 7.86 | 13.8 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 7.76 | 7.76 | 17.3 | 1 |
| Opioid growth factor receptor-like protein 1 CHEMBL3638334 | Ki | 6.84 | 6.84 | 145.0 | 1 |
| Opioid growth factor receptor-like protein 1 CHEMBL3638334 | EC50 | 5.61 | 5.61 | 2440.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Data from ChEMBL 36 via Core Engine