Compound Detail
CHEMBL2031245
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COc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccc(-c4ccc(F)cc4)cc3)c2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL2031245 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMXDYIDWOOQSFY-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
559.6
MW (Da)
5.90
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 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein smoothened CHEMBL5971 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| C3H 10T1/2 CHEMBL614531 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein smoothened | IC50 | = | 100.0 | nM | 7.0 | Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase ... | 22268551 |
| C3H 10T1/2 | IC50 | = | 140.0 | nM | 6.85 | Inhibition of SAG-induced differentiation of mouse mesenchymal pluripotent C3H10... | 22268551 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22268551 | 10.1021/jm2013369 | Protein smoothened | 2 |
| 22268551 | 10.1021/jm2013369 | C3H 10T1/2 | 2 |
Data from ChEMBL 36 via Core Engine