Compound Detail
CHEMBL2160068
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C[C@@H]1CN(c2ccc3c(Nc4ccc(Cl)c(-c5ncc(-c6ccccc6)[nH]5)c4)nccc3n2)C[C@H](C)O1
Basic Information
| ChEMBL ID | CHEMBL2160068 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJYGMRSLXRNCGZ-KDURUIRLSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
511.0
MW (Da)
6.70
ALogP
6
HBA
2
HBD
79.0
PSA (Ų)
0.27
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein smoothened CHEMBL6080 | IC50 | 9.7 | 8.96 | 0.2 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.0331 | mL.min-1.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein smoothened | IC50 | = | 0.2 | nM | 9.7 | Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibi... | 23036954 |
| Protein smoothened | IC50 | = | 6.0 | nM | 8.22 | Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibi... | 23036954 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23036954 | 10.1016/j.bmcl.2012.09.013 | Mus musculus | 2 |
| 23036954 | 10.1016/j.bmcl.2012.09.013 | Protein smoothened | 2 |
Data from ChEMBL 36 via Core Engine