Compound Detail
CHEMBL422547
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2n1C
Basic Information
| ChEMBL ID | CHEMBL422547 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMTPLKRKLRVDQP-IGKIAQTJSA-N |
4
Targets
4
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
511.6
MW (Da)
3.04
ALogP
6
HBA
3
HBD
113.5
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.8
IC50 1 meas. best 6.35
Kd 1 meas. best 10.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL3222 | Kd | 10.14 | 10.14 | 0.1 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 9.8 | 9.8 | 0.2 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 9.08 | 9.08 | 0.8 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Kd | = | 0.07244 | nM | 10.14 | Functional bioactivity against delta opioid receptor in mouse vas deferens | 16366592 |
| Delta-type opioid receptor | Ki | = | 0.16 | nM | 9.8 | Displacement of [3H]deltorphin II from rat delta opioid receptor in brain P2 syn... | 16366592 |
| Mu-type opioid receptor | Ki | = | 0.83 | nM | 9.08 | Displacement of [3H]DAMGO from rat mu opioid receptor in brain P2 synaptosomes | 16366592 |
| Mu-type opioid receptor | IC50 | = | 450.0 | nM | 6.35 | Functional bioactivity against mu opioid receptor in guinea-pig ileum | 16366592 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16366592 | 10.1021/jm058259l | Delta-type opioid receptor | 3 |
| 16366592 | 10.1021/jm058259l | Mu-type opioid receptor | 2 |
| 16366592 | 10.1021/jm058259l | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine