Compound Detail
CHEMBL378767
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COC(=O)[C@@H]1C[C@@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
Basic Information
| ChEMBL ID | CHEMBL378767 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBSYBRPAKCASQB-ASUQIVHDSA-N |
1
Targets
5
Activities
2
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
432.5
MW (Da)
3.00
ALogP
8
HBA
0
HBD
109.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.19
Ki 1 meas. best 6.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.19 | 7.02 | 6.5 | 4 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.37 | 6.37 | 424.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 3650.0 | nM | Homo sapiens |
| Ke | 964.0 | nM | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | EC50 | = | 6.5 | nM | 8.19 | Agonist activity at human kappa opioid receptor-Galpha-16 fusion protein express... | 16441078 |
| Kappa-type opioid receptor | EC50 | = | 110.0 | nM | 6.96 | Agonist activity at human kappa opiod receptor expressed in CHO-K1 cells assesse... | 27958743 |
| Kappa-type opioid receptor | EC50 | = | 306.0 | nM | 6.51 | Enhancement of [35S]GTP-gamma-S binding to human KOR expressed in CHO cells | 16777411 |
| Kappa-type opioid receptor | EC50 | = | 385.0 | nM | 6.42 | Agonist activity at human kappa opioid receptor expressed in CHO cells by [35S]G... | 16441078 |
| Kappa-type opioid receptor | Ki | = | 424.0 | nM | 6.37 | Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells | 16777411 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16441078 | 10.1021/np050398i | Kappa-type opioid receptor | 6 |
| 16777411 | 10.1016/j.bmcl.2006.05.093 | Kappa-type opioid receptor | 3 |
| 27958743 | 10.1021/acs.jmedchem.6b01235 | Mu-type opioid receptor | 2 |
| 27958743 | 10.1021/acs.jmedchem.6b01235 | Kappa-type opioid receptor | 2 |
| 16441078 | 10.1021/np050398i | Mu-type opioid receptor | 1 |
| 16441078 | 10.1021/np050398i | Delta-type opioid receptor | 1 |
| 27958743 | 10.1021/acs.jmedchem.6b01235 | Delta-type opioid receptor | 1 |
| 27958743 | 10.1021/acs.jmedchem.6b01235 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine