Compound Detail
CHEMBL4442357
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C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)NC(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4442357 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KITQWBIFOIKVCM-FXBCZQQTSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
454.6
MW (Da)
5.21
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.54
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 7.08 | 7.08 | 84.0 | 1 |
| Kappa-type opioid receptor CHEMBL3614 | Ki | 6.17 | 6.17 | 680.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 5.54 | 5.54 | 2900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 84.0 | nM | 7.08 | Displacement of [3H]DAMGO from MOR in HEK293 cells | 27624520 |
| Kappa-type opioid receptor | Ki | = | 680.0 | nM | 6.17 | Displacement of [3H]U69593 from rat KOR expressed in CHO cells | 27624520 |
| Delta-type opioid receptor | Ki | = | 2900.0 | nM | 5.54 | Displacement of [3H]DPDPE from human DOR expressed in CHO cells | 27624520 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27624520 | 10.1016/j.bmc.2016.08.057 | Mu-type opioid receptor | 2 |
| 27624520 | 10.1016/j.bmc.2016.08.057 | Unchecked | 2 |
| 27624520 | 10.1016/j.bmc.2016.08.057 | Kappa-type opioid receptor | 1 |
| 27624520 | 10.1016/j.bmc.2016.08.057 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine