Compound Detail
CHEMBL1907789
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CCN(CC)CC.CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(NC(=O)CNC(=O)C/N=C(S)/N=C2\C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)O)=C2)c1
Basic Information
| ChEMBL ID | CHEMBL1907789 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLVBWBUTHBXYBQ-ZEZISDAVSA-N |
| Parent Compound | CHEMBL1908850 |
| Active Moiety | CHEMBL1908850 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
909.9
MW (Da)
7.21
ALogP
9
HBA
6
HBD
193.5
PSA (Ų)
0.04
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Kappa-type opioid receptor CHEMBL4329 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | IC50 | = | 1.2 | nM | 8.92 | Inhibitory activity against Opioid receptor kappa 1 in electrically stimulated g... | 8648612 |
| Kappa-type opioid receptor | IC50 | = | 1.5 | nM | 8.82 | 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 |
| 8648612 | 10.1021/jm950813b | Cavia porcellus | 2 |
| 8648612 | 10.1021/jm950813b | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine