Compound Detail
CHEMBL503457
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Cl.O=C(Cc1ccc(-c2ccccc2)cc1)Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
Basic Information
| ChEMBL ID | CHEMBL503457 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IRIFMBADQLPWDV-CAMYVGSRSA-N |
| Parent Compound | CHEMBL1187461 |
| Active Moiety | CHEMBL1187461 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
521.7
MW (Da)
6.48
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.30
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.06 | 9.06 | 0.9 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.57 | 8.57 | 2.7 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.72 | 6.72 | 190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.87 | nM | 9.06 | Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cel... | 18674902 |
| Mu-type opioid receptor | Ki | = | 2.7 | nM | 8.57 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell me... | 18674902 |
| Delta-type opioid receptor | Ki | = | 190.0 | nM | 6.72 | Displacement of [3H]Naltindole from human delta opioid receptor expressed in CHO... | 18674902 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18674902 | 10.1016/j.bmcl.2008.07.054 | Unchecked | 3 |
| 18674902 | 10.1016/j.bmcl.2008.07.054 | Mu-type opioid receptor | 1 |
| 18674902 | 10.1016/j.bmcl.2008.07.054 | Delta-type opioid receptor | 1 |
| 18674902 | 10.1016/j.bmcl.2008.07.054 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine