Compound Detail
CHEMBL2160070
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@@H]1CN(c2ccc3c(Nc4ccc(Cl)c(-c5ncc(-c6ccccc6)[nH]5)c4)cccc3n2)C[C@H](C)O1
Basic Information
| ChEMBL ID | CHEMBL2160070 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KUPFPZOAOUKIHE-BGYRXZFFSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
510.0
MW (Da)
7.30
ALogP
5
HBA
2
HBD
66.1
PSA (Ų)
0.26
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein smoothened CHEMBL6080 | IC50 | 9.52 | 8.91 | 0.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein smoothened | IC50 | = | 0.3 | nM | 9.52 | Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibi... | 23036954 |
| Protein smoothened | IC50 | = | 5.0 | nM | 8.3 | 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 | Protein smoothened | 2 |
| 23036954 | 10.1016/j.bmcl.2012.09.013 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine