Compound Detail
CHEMBL2113307
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CO[C@@]12CC[C@@]3(C[C@@H]1CNC(=O)/C=C/c1ccc(Cl)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
Basic Information
| ChEMBL ID | CHEMBL2113307 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ATSAUJUUMADFLJ-ODGCDXHBSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
521.1
MW (Da)
4.32
ALogP
5
HBA
2
HBD
71.0
PSA (Ų)
0.57
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.61
Ki 3 meas. best 9.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 9.74 | 9.74 | 0.2 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.73 | 8.73 | 1.9 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 8.61 | 8.03 | 2.5 | 2 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.06 | 8.06 | 8.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.18 | nM | 9.74 | Displacement of [3H]DAMGO from human cloned mu opioid receptor | 17887741 |
| Kappa-type opioid receptor | Ki | = | 1.85 | nM | 8.73 | Displacement of [3H]U-69593 from human cloned kappa opioid receptor | 17887741 |
| Mu-type opioid receptor | EC50 | = | 2.46 | nM | 8.61 | Agonist activity at human mu opioid receptor expressed in CHO cells assessed as ... | 17887741 |
| Delta-type opioid receptor | Ki | = | 8.0 | nM | 8.1 | Displacement of [3H]DPDPE from human cloned delta opioid receptor | 17887741 |
| Kappa-type opioid receptor | EC50 | = | 8.62 | nM | 8.06 | Agonist activity at human kappa opioid receptor expressed in CHO cells assessed ... | 17887741 |
| Mu-type opioid receptor | EC50 | = | 35.4 | nM | 7.45 | Agonist activity at human delta opioid receptor expressed in CHO cells assessed ... | 17887741 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17887741 | 10.1021/jm070255o | Mu-type opioid receptor | 4 |
| 17887741 | 10.1021/jm070255o | Kappa-type opioid receptor | 3 |
| 17887741 | 10.1021/jm070255o | Delta-type opioid receptor | 2 |
Data from ChEMBL 36 via Core Engine