Compound Detail
CHEMBL4113058
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COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4CNCc4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
Basic Information
| ChEMBL ID | CHEMBL4113058 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGANIOBIXBHMAK-BUVWRSTLSA-N |
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
500.7
MW (Da)
4.71
ALogP
5
HBA
1
HBD
43.0
PSA (Ų)
0.57
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.07
Ki 4 meas. best 10.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 10.4 | 10.4 | 0.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.07 | 8.07 | 8.4 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.04 | 8.04 | 9.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 7.3 | 7.3 | 50.4 | 1 |
| Opioid growth factor receptor-like protein 1 CHEMBL3638334 | Ki | 6.83 | 6.83 | 147.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.31 | 6.31 | 493.6 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 6.28 | 6.28 | 526.0 | 1 |
| Opioid growth factor receptor-like protein 1 CHEMBL3638334 | EC50 | 5.91 | 5.91 | 1224.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Data from ChEMBL 36 via Core Engine