Compound Detail
CHEMBL372598
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(CCC(=O)Nc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3)Nc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
Basic Information
| ChEMBL ID | CHEMBL372598 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MFSZOBJUKVEFJA-JNDXSTKLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
703.0
MW (Da)
8.76
ALogP
4
HBA
2
HBD
64.7
PSA (Ų)
0.27
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 8.48 | 8.48 | 3.3 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.42 | 8.42 | 3.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 3.3 | nM | 8.48 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells | 16392810 |
| Kappa-type opioid receptor | Ki | = | 3.8 | nM | 8.42 | Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cel... | 16392810 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16392810 | 10.1021/jm050577x | Mu-type opioid receptor | 1 |
| 16392810 | 10.1021/jm050577x | Kappa-type opioid receptor | 1 |
| 16392810 | 10.1021/jm050577x | Opioid receptors; mu & kappa | 1 |
Data from ChEMBL 36 via Core Engine