Compound Detail
CHEMBL40859
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CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1/C(S)=N/C[C@H]1CCCN1C(=O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL40859 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJZOQPVLOHJZGM-RPWUZVMVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
507.7
MW (Da)
4.10
ALogP
3
HBA
3
HBD
77.0
PSA (Ų)
0.32
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.39 | 6.39 | 405.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.26 | 6.26 | 551.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 405.0 | nM | 6.39 | Binding affinity for kappa opioid receptor | 12699761 |
| Delta-type opioid receptor | Ki | = | 551.0 | nM | 6.26 | 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