Compound Detail
CHEMBL365900
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CC(=O)OC1C(CO)OC(SC2C=C[C@H]3[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4C)[C@H]2O6)C(OC(C)=O)C1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL365900 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ASHAGZNARVRZGL-REMYURHQSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
589.7
MW (Da)
1.45
ALogP
12
HBA
2
HBD
141.1
PSA (Ų)
0.28
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.27 | 4.76 | 5400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 5400.0 | nM | 5.27 | Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 | 15509180 |
| Unchecked | Ki | = | 56200.0 | nM | 4.25 | Inhibition of [3H]DPDPE binding to Opioid receptor delta 1 | 15509180 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15509180 | 10.1021/jm049554t | Unchecked | 9 |
| 15509180 | 10.1021/jm049554t | Opioid receptors; mu & delta | 1 |
| 15509180 | 10.1021/jm049554t | Opioid receptors; mu & kappa | 1 |
Data from ChEMBL 36 via Core Engine