Compound Detail
CHEMBL3707103
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C[C@@H]1[C@H]2c3cc(Nc4ccccc4)ccc3C[C@@H](c3ccc(Nc4ccccc4)cc32)N1CC1CC1
Basic Information
| ChEMBL ID | CHEMBL3707103 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHKFVMDOGHDESX-ZVMHSHCWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
471.6
MW (Da)
8.02
ALogP
3
HBA
2
HBD
27.3
PSA (Ų)
0.30
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | IC50 | 7.09 | 7.09 | 82.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 6.05 | 6.05 | 890.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 82.0 | nM | 7.09 | In vitro binding affinity against cloned human Opioid receptor mu 1 expressed in... | 12502358 |
| Delta-type opioid receptor | IC50 | = | 890.0 | nM | 6.05 | In vitro binding affinity against cloned human Opioid receptor delta 1 expressed... | 12502358 |
| Kappa-type opioid receptor | IC50 | = | 1200.0 | nM | 5.92 | In vitro binding affinity against cloned human Opioid receptor kappa 1 expressed... | 12502358 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12502358 | 10.1021/jm020164l | Delta-type opioid receptor | 1 |
| 12502358 | 10.1021/jm020164l | Kappa-type opioid receptor | 1 |
| 12502358 | 10.1021/jm020164l | Mu-type opioid receptor | 1 |
| 12502358 | 10.1021/jm020164l | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine