Compound Detail
CHEMBL367889
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CNC(=O)CNC(=O)CCC(=O)NCC(=O)Nc1cccc([C@@H](CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c1
Basic Information
| ChEMBL ID | CHEMBL367889 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MJHKRRDTXWNJFZ-RUZDIDTESA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
633.6
MW (Da)
2.53
ALogP
6
HBA
4
HBD
139.9
PSA (Ų)
0.25
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Opioid receptors; delta & kappa CHEMBL2095151 | Ki | 8.17 | 7.3667 | 6.8 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Opioid receptors; delta & kappa | Ki | = | 6.75 | nM | 8.17 | Inhibition of [3H]U-69593 binding to delta and kappa opioid receptors expressed ... | 15771416 |
| Opioid receptors; delta & kappa | Ki | = | 41.6 | nM | 7.38 | Inhibition of [3H]U-69593 binding to delta and kappa opioid receptors coexpresse... | 15771416 |
| Opioid receptors; delta & kappa | Ki | = | 281.2 | nM | 6.55 | Inhibition of [3H]deltorphin II binding to delta and kappa opioid receptors coex... | 15771416 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771416 | 10.1021/jm034234f | Mus musculus | 4 |
| 15771416 | 10.1021/jm034234f | Opioid receptors; delta & kappa | 4 |
Data from ChEMBL 36 via Core Engine