Compound Detail
CHEMBL2031268
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COc1cc(C(=O)NC(=S)Nc2ccc(C)c(NC(=O)c3ccc(-c4ccccc4)cc3)c2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL2031268 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTXQODCQOSYYDE-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
555.7
MW (Da)
6.07
ALogP
6
HBA
3
HBD
97.9
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Protein smoothened CHEMBL5971 | IC50 | 7.39 | 7.295 | 41.0 | 2 |
| C3H 10T1/2 CHEMBL614531 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 9.0 | nM | 8.05 | Antiproliferative activity against SAG-induced rat cerebellar granule cell precu... | 22268551 |
| Protein smoothened | IC50 | = | 41.0 | nM | 7.39 | Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase ... | 22268551 |
| C3H 10T1/2 | IC50 | = | 60.0 | nM | 7.22 | Inhibition of SAG-induced differentiation of mouse mesenchymal pluripotent C3H10... | 22268551 |
| Protein smoothened | IC50 | = | 63.0 | nM | 7.2 | Displacement of BODIPY-labelled cyclopamine from human Smo receptor expressed in... | 22268551 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22268551 | 10.1021/jm2013369 | Protein smoothened | 4 |
| 22268551 | 10.1021/jm2013369 | C3H 10T1/2 | 2 |
| 22268551 | 10.1021/jm2013369 | NON-PROTEIN TARGET | 2 |
| 22268551 | 10.1021/jm2013369 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine