Compound Detail
CHEMBL448428
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O=C(Cc1ccc(Cl)cc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
Basic Information
| ChEMBL ID | CHEMBL448428 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JYDLEFHSJSZEPC-CSZVXOJQSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
493.0
MW (Da)
3.55
ALogP
5
HBA
2
HBD
78.9
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.59
Ki 3 meas. best 9.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | IC50 | 9.59 | 9.59 | 0.3 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 9.14 | 9.14 | 0.7 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 8.95 | 8.95 | 1.1 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.82 | 8.82 | 1.5 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 0.26 | nM | 9.59 | Activity at human recombinant mu opioid receptor expressed in CHO cells assessed... | 17004724 |
| Mu-type opioid receptor | Ki | = | 0.73 | nM | 9.14 | Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in... | 17004724 |
| Kappa-type opioid receptor | Ki | = | 1.0 | nM | 9.0 | Displacement of [3H]U-69593 from human recombinant kappa opioid receptor express... | 17004724 |
| Kappa-type opioid receptor | IC50 | = | 1.12 | nM | 8.95 | Activity at human recombinant kappa opioid receptor expressed in CHO cells asses... | 17004724 |
| Delta-type opioid receptor | Ki | = | 1.51 | nM | 8.82 | Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expres... | 17004724 |
| Delta-type opioid receptor | IC50 | = | 2.41 | nM | 8.62 | Activity at human recombinant delta opioid receptor expressed in CHO cells asses... | 17004724 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17004724 | 10.1021/jm060595u | Mu-type opioid receptor | 4 |
| 17004724 | 10.1021/jm060595u | Delta-type opioid receptor | 4 |
| 17004724 | 10.1021/jm060595u | Kappa-type opioid receptor | 3 |
| 17004724 | 10.1021/jm060595u | Mus musculus | 1 |
| 17004724 | 10.1021/jm060595u | Opioid receptors; mu & delta | 1 |
| 17004724 | 10.1021/jm060595u | Opioid receptors; mu & kappa | 1 |
Data from ChEMBL 36 via Core Engine