Compound Detail
CHEMBL1823844
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CS(=O)(=O)c1ccc(Cl)c(NC(=O)N2CCC(c3nc(-c4ccc5ccccc5n4)no3)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL1823844 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AEWZNGLUOQGXNX-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
512.0
MW (Da)
4.75
ALogP
7
HBA
1
HBD
118.3
PSA (Ų)
0.42
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein smoothened CHEMBL5971 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein smoothened | IC50 | = | 1200.0 | nM | 5.92 | Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in... | 21803580 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21803580 | 10.1016/j.bmcl.2011.07.031 | Protein smoothened | 2 |
Data from ChEMBL 36 via Core Engine