Compound Detail
CHEMBL2113304
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CO[C@@]12CC[C@@]3(C[C@@H]1CNC(=O)/C=C/c1ccccc1C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
Basic Information
| ChEMBL ID | CHEMBL2113304 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTZGXQJYZFJMQA-XLFZSTNJSA-N |
3
Targets
5
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
500.6
MW (Da)
3.97
ALogP
5
HBA
2
HBD
71.0
PSA (Ų)
0.61
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.85
EC50 2 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 9.85 | 9.85 | 0.1 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 9.6 | 8.87 | 0.2 | 2 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.74 | 8.74 | 1.8 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.47 | 8.47 | 3.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 4.02 | nM | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.14 | nM | 9.85 | Displacement of [3H]DAMGO from human cloned mu opioid receptor | 17887741 |
| Mu-type opioid receptor | EC50 | = | 0.25 | nM | 9.6 | Agonist activity at human mu opioid receptor expressed in CHO cells assessed as ... | 17887741 |
| Kappa-type opioid receptor | Ki | = | 1.82 | nM | 8.74 | Displacement of [3H]U-69593 from human cloned kappa opioid receptor | 17887741 |
| Delta-type opioid receptor | Ki | = | 3.41 | nM | 8.47 | Displacement of [3H]DPDPE from human cloned delta opioid receptor | 17887741 |
| Mu-type opioid receptor | EC50 | = | 7.23 | nM | 8.14 | Agonist activity at human delta opioid receptor expressed in CHO cells assessed ... | 17887741 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17887741 | 10.1021/jm070255o | Mus musculus | 10 |
| 17887741 | 10.1021/jm070255o | Mu-type opioid receptor | 4 |
| 17887741 | 10.1021/jm070255o | Kappa-type opioid receptor | 2 |
| 17887741 | 10.1021/jm070255o | Delta-type opioid receptor | 2 |
Data from ChEMBL 36 via Core Engine