Compound Detail
CHEMBL4647666
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CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2OCC[C@@]3(CO3)[C@@H]2O)O[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL4647666 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYHQYNXQQZNWCH-IKUXOVGYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
2.60
ALogP
7
HBA
2
HBD
106.6
PSA (Ų)
0.24
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CWR22R CHEMBL612657 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CWR22R | IC50 | = | 3.3 | nM | 8.48 | Suppression of AR-V7 expression in human CWR22Rv1 cells expressing GFP measured ... | 32551017 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37207846 | 10.1016/j.bmcl.2023.129333 | ADMET | 4 |
| 32551017 | 10.1021/acsmedchemlett.0c00153 | ADMET | 2 |
| 37207846 | 10.1016/j.bmcl.2023.129333 | No relevant target | 2 |
| 32551017 | 10.1021/acsmedchemlett.0c00153 | CWR22R | 1 |
Data from ChEMBL 36 via Core Engine