Compound Detail
CHEMBL2113298
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COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)/C=C/c4ccc(Cl)cc4)[C@@H](C2)N(C)CC[C@]315
Basic Information
| ChEMBL ID | CHEMBL2113298 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KODQXFPDEKACDT-WJCIMCJESA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
535.1
MW (Da)
4.62
ALogP
5
HBA
1
HBD
60.0
PSA (Ų)
0.55
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 8.58 | 8.58 | 2.6 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.81 | 6.81 | 155.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.54 | 6.54 | 289.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 196.0 | nM | Homo sapiens |
| Ke | 32.3 | nM | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 2.61 | nM | 8.58 | Displacement of [3H]DAMGO from human cloned mu opioid receptor | 17887741 |
| Kappa-type opioid receptor | Ki | = | 155.0 | nM | 6.81 | Displacement of [3H]U-69593 from human cloned kappa opioid receptor | 17887741 |
| Delta-type opioid receptor | Ki | = | 289.0 | nM | 6.54 | Displacement of [3H]DPDPE from human cloned delta opioid receptor | 17887741 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17887741 | 10.1021/jm070255o | Mu-type opioid receptor | 3 |
| 17887741 | 10.1021/jm070255o | Kappa-type opioid receptor | 2 |
| 17887741 | 10.1021/jm070255o | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine