Compound Detail
CHEMBL6001709
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CC1[C@H]2Cc3ccc(C(=O)NCCc4ccc(-c5cn[nH]c5)cc4)cc3[C@@]1(C)CCN2CC1CC1
Basic Information
| ChEMBL ID | CHEMBL6001709 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WXKYXZOJGYCMRZ-DQCBEWHMSA-N |
1
Targets
6
Activities
3
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
4.98
ALogP
3
HBA
2
HBD
61.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.28
IC50 2 meas. best 7.75
Ki 2 meas. best 9.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 9.57 | 9.57 | 0.3 | 2 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 8.28 | 8.28 | 5.2 | 2 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 7.75 | 7.75 | 18.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.27 | nM | 9.57 | Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... | - |
| Mu-type opioid receptor | Ki | = | 0.27 | nM | 9.57 | Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... | - |
| Mu-type opioid receptor | EC50 | = | 5.2 | nM | 8.28 | Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... | - |
| Mu-type opioid receptor | EC50 | = | 5.2 | nM | 8.28 | Functional Assay (GTPgammaS Binding): The EC50 and Imax for μ opioid receptors w... | - |
| Mu-type opioid receptor | IC50 | = | 18.0 | nM | 7.75 | Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... | - |
| Mu-type opioid receptor | IC50 | = | 18.0 | nM | 7.75 | Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... | - |
Data from ChEMBL 36 via Core Engine