Compound Detail
CHEMBL401615
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C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
Basic Information
| ChEMBL ID | CHEMBL401615 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSCWBCYOOWFVSG-MPBPSAADSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
495.7
MW (Da)
3.55
ALogP
5
HBA
4
HBD
115.9
PSA (Ų)
0.33
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.3
IC50 1 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.24 | 6.24 | 580.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.5 | nM | 9.3 | Displacement of [3H]diprenorphine from human cloned mu opioid receptor | 18313920 |
| Mu-type opioid receptor | IC50 | = | 1.2 | nM | 8.92 | Antagonist activity at human cloned mu opioid receptor assessed as inhibition of... | 18313920 |
| Kappa-type opioid receptor | Ki | = | 580.0 | nM | 6.24 | Displacement of [3H]diprenorphine from human cloned kappa opioid receptor | 18313920 |
| Delta-type opioid receptor | Ki | = | 1500.0 | nM | 5.82 | Displacement of [3H]diprenorphine from human cloned delta opioid receptor | 18313920 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18313920 | 10.1016/j.bmcl.2008.01.106 | Mus musculus | 4 |
| 18313920 | 10.1016/j.bmcl.2008.01.106 | Mu-type opioid receptor | 2 |
| 18313920 | 10.1016/j.bmcl.2008.01.106 | Unchecked | 2 |
| 18313920 | 10.1016/j.bmcl.2008.01.106 | Kappa-type opioid receptor | 1 |
| 18313920 | 10.1016/j.bmcl.2008.01.106 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine