Compound Detail
CHEMBL2160074
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C[C@@H]1CN(c2ccc3c(Nc4ccc(Cl)c(-c5ncc(-c6ccccc6)[nH]5)c4)nccc3c2)CCO1
Basic Information
| ChEMBL ID | CHEMBL2160074 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCWHFHNXRARXTJ-LJQANCHMSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
496.0
MW (Da)
6.91
ALogP
5
HBA
2
HBD
66.1
PSA (Ų)
0.28
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein smoothened CHEMBL6080 | IC50 | 10.0 | 9.4 | 0.1 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.0309 | 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 | = | 0.1 | nM | 10.0 | Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibi... | 23036954 |
| Protein smoothened | IC50 | = | 1.6 | nM | 8.8 | 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