Compound Detail
CHEMBL422258
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O=C(O)CNC(=O)c1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2C12CCN(CC1CC1)C(C4)[C@]2(O)C3
Basic Information
| ChEMBL ID | CHEMBL422258 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WOEJGSIUPIRJEQ-PPIWYSOJSA-N |
2
Targets
4
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
515.6
MW (Da)
2.39
ALogP
6
HBA
5
HBD
135.1
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 6.79 | 6.79 | 162.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 6.69 | 6.69 | 206.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 3.2 | nM | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 162.0 | nM | 6.79 | The opioid receptor affinity(Ki) was evaluated by competition with 9 (Opioid rec... | 7853332 |
| Mu-type opioid receptor | Ki | = | 206.0 | nM | 6.69 | The opioid receptor affinity(Ki) was evaluated by competition with [3H]DAMGO (mu... | 7853332 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7853332 | 10.1021/jm00003a002 | Delta-type opioid receptor | 8 |
| 7853332 | 10.1021/jm00003a002 | Mu-type opioid receptor | 3 |
| 7853332 | 10.1021/jm00003a002 | Kappa-type opioid receptor | 3 |
| 7853332 | 10.1021/jm00003a002 | Opioid receptors; mu & delta | 2 |
| 7853332 | 10.1021/jm00003a002 | Opioid receptors; delta & kappa | 2 |
| 7853332 | 10.1021/jm00003a002 | Mus musculus | 2 |
| 7853332 | 10.1021/jm00003a002 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine