Compound Detail
CHEMBL610615
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CNC(=O)CNC(=O)CNC(=O)CCC(=O)NCC(=O)NCC(=O)Nc1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3
Basic Information
| ChEMBL ID | CHEMBL610615 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLCDWNWGQYMGTF-GMJIUYDRSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
770.8
MW (Da)
-0.50
ALogP
10
HBA
9
HBD
243.3
PSA (Ų)
0.10
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Opioid receptors; delta & kappa CHEMBL2095151 | Ki | 9.04 | 9.005 | 0.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Opioid receptors; delta & kappa | Ki | = | 0.91 | nM | 9.04 | Inhibition of [3H]deltorphin II binding to delta and kappa opioid receptors coex... | 15771416 |
| Opioid receptors; delta & kappa | Ki | = | 1.07 | nM | 8.97 | Inhibition of [3H]deltorphin II binding to delta and kappa opioid receptors expr... | 15771416 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771416 | 10.1021/jm034234f | Opioid receptors; delta & kappa | 4 |
Data from ChEMBL 36 via Core Engine