Compound Detail
CHEMBL3613167
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CN(C(=O)/C=C/c1ccoc1)[C@H]1C[C@@]23CCN(CC4CC4)[C@H]4C=C[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
Basic Information
| ChEMBL ID | CHEMBL3613167 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXRSLAPJNNXWPN-RWIWYQPJSA-N |
| Parent Compound | CHEMBL3614095 |
| Active Moiety | CHEMBL3614095 |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
470.6
MW (Da)
4.77
ALogP
4
HBA
1
HBD
56.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.09
EC50 1 meas. best 7.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL4329 | Ki | 9.09 | 9.09 | 0.8 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.93 | 7.93 | 11.8 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 7.86 | 7.86 | 13.9 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Ki | 7.85 | 7.85 | 14.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.82 | nM | 9.09 | Displacement of [3H]U69,593 from KOR in mouse whole brain membranes without cere... | 26346669 |
| Kappa-type opioid receptor | EC50 | = | 11.8 | nM | 7.93 | Agonist activity at human KOR expressed in CHO cell membranes by [35S]GTPgammaS ... | 26346669 |
| Mu-type opioid receptor | Ki | = | 13.9 | nM | 7.86 | Displacement of [3H]DAMGO from MOR in guinea pig cerebellum membranes | 26346669 |
| Delta-type opioid receptor | Ki | = | 14.2 | nM | 7.85 | Displacement of [3H]DPDPE from DOR in mouse whole brain membranes without cerebe... | 26346669 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26346669 | 10.1016/j.bmc.2015.08.036 | Mus musculus | 4 |
| 26346669 | 10.1016/j.bmc.2015.08.036 | Kappa-type opioid receptor | 3 |
| 26346669 | 10.1016/j.bmc.2015.08.036 | Unchecked | 2 |
| 26346669 | 10.1016/j.bmc.2015.08.036 | Delta-type opioid receptor | 1 |
| 26346669 | 10.1016/j.bmc.2015.08.036 | Mu-type opioid receptor | 1 |
| 26346669 | 10.1016/j.bmc.2015.08.036 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine