Compound Detail
CHEMBL4435426
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COc1cccc(CCC(=O)N2CCN(c3ccc(OC[C@@H]4CO[C@](C)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL4435426 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LICBZMOVEGCMJA-JOMNFKBKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
585.5
MW (Da)
5.95
ALogP
6
HBA
0
HBD
60.5
PSA (Ų)
0.31
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.34 | 6.34 | 460.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 460.0 | nM | 6.34 | Inhibition of Hedgehog signaling pathway in mouse ASZ001 cells assessed as decre... | 31531199 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31531199 | 10.1021/acsmedchemlett.9b00188 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine