Compound Detail
CHEMBL2031263
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COc1cc(C(=O)NC(=S)Nc2ccc(C)c(NC(=O)c3ccc(-c4ccc(F)cc4)cc3)c2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL2031263 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UYGWJHNCQVCGDK-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
573.6
MW (Da)
6.21
ALogP
6
HBA
3
HBD
97.9
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein smoothened CHEMBL5971 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| C3H 10T1/2 CHEMBL614531 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.0 | 6.585 | 100.0 | 2 |
| LS180 CHEMBL4296462 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
| HT-1080 CHEMBL614580 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein smoothened | IC50 | = | 29.0 | nM | 7.54 | Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase ... | 22268551 |
| C3H 10T1/2 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of SAG-induced differentiation of mouse mesenchymal pluripotent C3H10... | 22268551 |
| Unchecked | IC50 | = | 100.0 | nM | 7.0 | Inhibition of hedgehog signaling pathway in mouse Light2 cells in Shh conditione... | 30099257 |
| Unchecked | IC50 | = | 670.0 | nM | 6.17 | Inhibition of hedgehog signaling pathway-mediated differentiation of mouse C3H10... | 30099257 |
| LS180 | IC50 | = | 7500.0 | nM | 5.12 | Antiproliferative activity against human LS180 cells after 72 hrs by sulforhodam... | 30099257 |
| HT-1080 | IC50 | = | 27000.0 | nM | 4.57 | Antiproliferative activity against human HT1080 cells after 72 hrs by sulforhoda... | 30099257 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30099257 | 10.1016/j.ejmech.2018.07.053 | Unchecked | 4 |
| 30099257 | 10.1016/j.ejmech.2018.07.053 | ADMET | 4 |
| 22268551 | 10.1021/jm2013369 | Protein smoothened | 3 |
| 30099257 | 10.1016/j.ejmech.2018.07.053 | Cytochrome P450 1A2 | 3 |
| 30099257 | 10.1016/j.ejmech.2018.07.053 | Cytochrome P450 3A4 | 3 |
| 30099257 | 10.1016/j.ejmech.2018.07.053 | Cytochrome P450 2C9 | 3 |
| 30099257 | 10.1016/j.ejmech.2018.07.053 | Cytochrome P450 2C19 | 3 |
| 30099257 | 10.1016/j.ejmech.2018.07.053 | Cytochrome P450 2D6 | 3 |
| 22268551 | 10.1021/jm2013369 | C3H 10T1/2 | 2 |
| 30099257 | 10.1016/j.ejmech.2018.07.053 | LS180 | 2 |
| 30099257 | 10.1016/j.ejmech.2018.07.053 | HT-1080 | 2 |
| 30099257 | 10.1016/j.ejmech.2018.07.053 | Coelenterazine h 2-monooxygenase | 1 |
Data from ChEMBL 36 via Core Engine