Compound Detail
CHEMBL217102
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O=C1CC[C@@]2(NCCCCc3ccc(Cl)cc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
Basic Information
| ChEMBL ID | CHEMBL217102 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FHAIOTGQHWJDDS-ZBBWKFRYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
507.1
MW (Da)
4.80
ALogP
5
HBA
2
HBD
61.8
PSA (Ų)
0.50
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.54
Ki 3 meas. best 9.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | IC50 | 9.54 | 9.54 | 0.3 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 9.36 | 9.36 | 0.4 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 9.17 | 9.17 | 0.7 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 9.02 | 9.02 | 1.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.66 | 8.66 | 2.2 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.28 | 8.28 | 5.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 0.29 | nM | 9.54 | Activity at human recombinant mu opioid receptor expressed in CHO cells assessed... | 17004724 |
| Kappa-type opioid receptor | IC50 | = | 0.44 | nM | 9.36 | Activity at human recombinant kappa opioid receptor expressed in CHO cells asses... | 17004724 |
| Delta-type opioid receptor | IC50 | = | 0.67 | nM | 9.17 | Activity at human recombinant delta opioid receptor expressed in CHO cells asses... | 17004724 |
| Mu-type opioid receptor | Ki | = | 0.96 | nM | 9.02 | Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in... | 17004724 |
| Delta-type opioid receptor | Ki | = | 2.18 | nM | 8.66 | Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expres... | 17004724 |
| Kappa-type opioid receptor | Ki | = | 5.27 | nM | 8.28 | Displacement of [3H]U-69593 from human recombinant kappa opioid receptor express... | 17004724 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17004724 | 10.1021/jm060595u | Mu-type opioid receptor | 3 |
| 17004724 | 10.1021/jm060595u | Kappa-type opioid receptor | 3 |
| 17004724 | 10.1021/jm060595u | Delta-type opioid receptor | 3 |
| 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