Compound Detail
CHEMBL1644773
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COC(=O)[C@@H]1C[C@H](OC(=O)[C@H](C)N)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
Basic Information
| ChEMBL ID | CHEMBL1644773 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UCEVLQJFQXOAPM-BAHRQEGZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
2.33
ALogP
9
HBA
1
HBD
135.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 5.42 | 5.42 | 3784.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 3784.0 | nM | 5.42 | Displacement of [3H]U69593 from kappa opioid receptor expressed in HEK293 cells | 21115248 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15869877 | 10.1016/j.bmcl.2005.03.113 | Kappa-type opioid receptor | 3 |
| 21115248 | 10.1016/j.bmcl.2010.11.046 | Kappa-type opioid receptor | 3 |
| 21115248 | 10.1016/j.bmcl.2010.11.046 | Mu-type opioid receptor | 2 |
| 21115248 | 10.1016/j.bmcl.2010.11.046 | Delta-type opioid receptor | 2 |
| 21115248 | 10.1016/j.bmcl.2010.11.046 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine