Compound Detail
CHEMBL1823858
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Basic Information
| ChEMBL ID | CHEMBL1823858 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRYHDLNNTVFXCZ-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
439.5
MW (Da)
3.08
ALogP
6
HBA
1
HBD
107.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Shh Light II CHEMBL3430862 | IC50 | 6.07 | 6.07 | 850.0 | 1 |
| Protein smoothened CHEMBL5971 | IC50 | 5.75 | 5.535 | 1800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Shh Light II | IC50 | = | 850.0 | nM | 6.07 | Inhibition of Shh signaling in mouse Shh-light2 cells by Gli-dependent firefly l... | 21803580 |
| Protein smoothened | IC50 | = | 1800.0 | nM | 5.75 | Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in... | 21803580 |
| Protein smoothened | IC50 | = | 4800.0 | nM | 5.32 | Inhibition of of Bodipy-labelled cyclopamine binding to Smo expressed in COS-1 c... | 21803580 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21803580 | 10.1016/j.bmcl.2011.07.031 | Protein smoothened | 2 |
| 21803580 | 10.1016/j.bmcl.2011.07.031 | Shh Light II | 1 |
Data from ChEMBL 36 via Core Engine