Compound Detail
CHEMBL2372104
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CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(C(N)=O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL2372104 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFLVOLBPEGAIIK-WMIMKTLMSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
672.8
MW (Da)
0.51
ALogP
9
HBA
7
HBD
222.8
PSA (Ų)
0.19
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.5
Ki 1 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 6.5 | 6.5 | 320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 19.0 | nM | 7.72 | Displacement of [3H]diprenorphine from human cloned delta opioid receptor | 17350835 |
| Delta-type opioid receptor | EC50 | = | 320.0 | nM | 6.5 | Agonist activity at human cloned delta opioid receptor assessed as stimulation o... | 17350835 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17350835 | 10.1016/j.bmcl.2007.01.092 | Mu-type opioid receptor | 2 |
| 17350835 | 10.1016/j.bmcl.2007.01.092 | Delta-type opioid receptor | 2 |
| 17350835 | 10.1016/j.bmcl.2007.01.092 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine