Compound Detail
CHEMBL4112234
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COCCOCCO[C@H]1CC[C@@]2(O)C3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5
Basic Information
| ChEMBL ID | CHEMBL4112234 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MPILMDKSPMDUJF-OPQIFTMMSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
419.5
MW (Da)
1.53
ALogP
7
HBA
1
HBD
69.6
PSA (Ų)
0.64
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.3
Ki 1 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 6.2 | 6.2 | 631.8 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 5.3 | 5.3 | 5005.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 631.76 | nM | 6.2 | Scintillation Proximity Assay (SPA): Briefly, serial dilutions of the test compo... | - |
| Mu-type opioid receptor | EC50 | = | 5005.0 | nM | 5.3 | HiRange Homogenous Time-Resolved Fluorescence (HTRF) Assay: Briefly, suspensions... | - |
Data from ChEMBL 36 via Core Engine