Compound Detail
CHEMBL4075084
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CC(C)C(NC(=O)/C(=C/c1ccccc1)CN1CCC(C)(c2cccc(O)c2)C(C)C1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4075084 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLBLDUHEUUQMNK-PXLXIMEGSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
464.6
MW (Da)
4.30
ALogP
4
HBA
3
HBD
89.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | IC50 | 6.19 | 6.185 | 650.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 650.0 | nM | 6.19 | Antagonist activity at recombinant human MOR expressed in HEK293T cells assessed... | 28726402 |
| Mu-type opioid receptor | IC50 | = | 660.69 | nM | 6.18 | Antagonist activity at recombinant human MOR expressed in HEK293T cells assessed... | 28726402 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28726402 | 10.1021/acs.jmedchem.7b00643 | Mu-type opioid receptor | 3 |
| 28726402 | 10.1021/acs.jmedchem.7b00643 | Kappa-type opioid receptor | 2 |
| 28726402 | 10.1021/acs.jmedchem.7b00643 | Delta-type opioid receptor | 2 |
Data from ChEMBL 36 via Core Engine