Compound Detail
CHEMBL40993
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COc1ccccc1CN1CCC[C@@H]1C/N=C(\S)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL40993 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQBFVOJTCPVYPE-IZLXSDGUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
543.7
MW (Da)
5.19
ALogP
4
HBA
3
HBD
69.2
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 8.06 | 8.06 | 8.8 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.96 | 6.96 | 109.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.29 | 6.29 | 509.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 8.8 | nM | 8.06 | Binding affinity for mu opioid receptor | 12699761 |
| Kappa-type opioid receptor | Ki | = | 109.0 | nM | 6.96 | Binding affinity for kappa opioid receptor | 12699761 |
| Delta-type opioid receptor | Ki | = | 509.0 | nM | 6.29 | Binding affinity for delta opioid receptor | 12699761 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12699761 | 10.1016/s0960-894x(03)00194-x | Mu-type opioid receptor | 1 |
| 12699761 | 10.1016/s0960-894x(03)00194-x | Delta-type opioid receptor | 1 |
| 12699761 | 10.1016/s0960-894x(03)00194-x | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine