Compound Detail
CHEMBL2031289
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COc1cc(C(=O)NC(=N)Nc2ccc(Cl)c(NC(=O)c3ccc(-c4ccccc4)cc3)c2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL2031289 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPIAOPVJUMQOBA-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
559.0
MW (Da)
6.06
ALogP
6
HBA
4
HBD
121.8
PSA (Ų)
0.15
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein smoothened CHEMBL5971 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| C3H 10T1/2 CHEMBL614531 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein smoothened | IC50 | = | 70.0 | nM | 7.16 | Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase ... | 22268551 |
| C3H 10T1/2 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of SAG-induced differentiation of mouse mesenchymal pluripotent C3H10... | 22268551 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22268551 | 10.1021/jm2013369 | Protein smoothened | 1 |
| 22268551 | 10.1021/jm2013369 | C3H 10T1/2 | 1 |
Data from ChEMBL 36 via Core Engine