Compound Detail
CHEMBL3942233
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CC1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)C2(CCC(c3ccccc3)(N(C)C)CC2)O1
Basic Information
| ChEMBL ID | CHEMBL3942233 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AULHNJBHSOXPMG-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
419.5
MW (Da)
5.26
ALogP
4
HBA
1
HBD
71.4
PSA (Ų)
0.46
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 8.18 | 7.89 | 6.6 | 2 |
| Opioid growth factor receptor-like protein 1 CHEMBL3638334 | Ki | 7.54 | 7.35 | 29.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 6.6 | nM | 8.18 | Binding Assay: The receptor affinity for the human mu-opiate receptor was determ... | - |
| Mu-type opioid receptor | Ki | = | 25.0 | nM | 7.6 | Binding Assay: The receptor affinity for the human mu-opiate receptor was determ... | - |
| Opioid growth factor receptor-like protein 1 | Ki | = | 29.0 | nM | 7.54 | Binding Assay: The cyclohexane derivatives of the general formula I were investi... | - |
| Opioid growth factor receptor-like protein 1 | Ki | = | 70.0 | nM | 7.16 | Binding Assay: The cyclohexane derivatives of the general formula I were investi... | - |
Data from ChEMBL 36 via Core Engine