Compound Detail
CHEMBL551074
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CS(=O)(=O)O[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
Basic Information
| ChEMBL ID | CHEMBL551074 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LRMIBIGOYIYIOH-RLVOKJKJSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
421.5
MW (Da)
1.30
ALogP
7
HBA
2
HBD
96.3
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.96
EC50 1 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 8.96 | 8.96 | 1.1 | 2 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 8.59 | 8.59 | 2.6 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.17 | 8.17 | 6.8 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.03 | 7.03 | 93.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 1.11 | nM | 8.96 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells b... | 19364645 |
| Mu-type opioid receptor | Ki | = | 1.1 | nM | 8.96 | Binding affinity to mu opioid receptor | 22771010 |
| Mu-type opioid receptor | EC50 | = | 2.6 | nM | 8.59 | Inverse agonist activity at human recombinant mu opioid receptor expressed in CH... | 22771010 |
| Kappa-type opioid receptor | Ki | = | 6.75 | nM | 8.17 | Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO ce... | 19364645 |
| Delta-type opioid receptor | Ki | = | 93.1 | nM | 7.03 | Displacement of [3H]DADLE from human delta opioid receptor expressed in CHO cell... | 19364645 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22771010 | 10.1016/j.bmcl.2012.06.056 | Mu-type opioid receptor | 3 |
| 19364645 | 10.1016/j.bmcl.2009.03.095 | Unchecked | 2 |
| 22771010 | 10.1016/j.bmcl.2012.06.056 | Kappa-type opioid receptor | 2 |
| 19364645 | 10.1016/j.bmcl.2009.03.095 | Mu-type opioid receptor | 1 |
| 19364645 | 10.1016/j.bmcl.2009.03.095 | Delta-type opioid receptor | 1 |
| 19364645 | 10.1016/j.bmcl.2009.03.095 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine