Compound Detail
CHEMBL480889
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COc1cccc(CN(C(=O)CC(C)(C)C)[C@H]2C[C@@H](C(=O)N3CCNCC3)N(Cc3ccc4c(c3)OCO4)C2)c1
Basic Information
| ChEMBL ID | CHEMBL480889 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WPHXYKUPFJRJDK-AHWVRZQESA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
550.7
MW (Da)
3.26
ALogP
7
HBA
1
HBD
83.6
PSA (Ų)
0.54
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.02 | 7.02 | 95.0 | 1 |
| Sonic hedgehog protein CHEMBL5387 | IC50 | 7.0 | 6.76 | 100.0 | 2 |
| Sonic hedgehog protein CHEMBL5602 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Protein smoothened CHEMBL5971 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| C3H 10T1/2 CHEMBL614531 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 95.0 | nM | 7.02 | Antiproliferative activity against SAG-induced rat cerebellar granule cell precu... | 22268551 |
| Sonic hedgehog protein | IC50 | = | 100.0 | nM | 7.0 | Inhibition of lipid-modified (octylated) form of SHH expressed in mouse s12 cell... | 19309080 |
| Sonic hedgehog protein | IC50 | = | 100.0 | nM | 7.0 | Inhibition of SHH pathway in mouse Shh Light2 cells after 40 hrs by Gli-dependen... | 21592788 |
| Protein smoothened | IC50 | = | 140.0 | nM | 6.85 | Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase ... | 22268551 |
| Sonic hedgehog protein | IC50 | = | 300.0 | nM | 6.52 | Inhibition of N-terminal SHH activated pathway in mouse C3H10T1/2 cells assessed... | 21592788 |
| C3H 10T1/2 | IC50 | = | 300.0 | nM | 6.52 | Inhibition of SAG-induced differentiation of mouse mesenchymal pluripotent C3H10... | 22268551 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21592788 | 10.1016/j.bmcl.2011.04.103 | Sonic hedgehog protein | 7 |
| 22268551 | 10.1021/jm2013369 | Protein smoothened | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 19309080 | 10.1021/jm801420y | Sonic hedgehog protein | 1 |
| 22268551 | 10.1021/jm2013369 | C3H 10T1/2 | 1 |
| 22268551 | 10.1021/jm2013369 | NON-PROTEIN TARGET | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine