Compound Detail
CHEMBL430971
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CCN(CC)CC.CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1ccc(N/C(S)=N/c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL430971 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUZDMGYIGBBIGO-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1185742 |
| Active Moiety | CHEMBL1185742 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
795.8
MW (Da)
9.14
ALogP
7
HBA
4
HBD
135.7
PSA (Ų)
0.05
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | IC50 | 8.28 | 8.28 | 5.2 | 1 |
| Kappa-type opioid receptor CHEMBL4329 | IC50 | 7.9 | 7.9 | 12.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | IC50 | = | 5.2 | nM | 8.28 | Inhibitory activity against Opioid receptor kappa 1 in electrically stimulated g... | 8648612 |
| Kappa-type opioid receptor | IC50 | = | 12.6 | nM | 7.9 | Inhibitory activity against Opioid receptor kappa 1 in electrically stimulated m... | 8648612 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8648612 | 10.1021/jm950813b | Kappa-type opioid receptor | 2 |
Data from ChEMBL 36 via Core Engine