Compound Detail
CHEMBL2160208
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O=C(NC1CCN(Cc2ccc(N3CCC(NC(=O)c4cccc(-c5cccnc5)c4)CC3)nc2)CC1)c1cccc(-c2cccnc2)c1
Basic Information
| ChEMBL ID | CHEMBL2160208 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CHEGQSMAFNABCA-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
651.8
MW (Da)
6.00
ALogP
7
HBA
2
HBD
103.3
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.59
Ki 2 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein smoothened CHEMBL6080 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.78 | 7.78 | 16.6 | 1 |
| Protein smoothened CHEMBL5971 | Ki | 7.42 | 6.87 | 37.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein smoothened | IC50 | = | 2.6 | nM | 8.59 | Antagonist activity at Smo in mouse Shh-Light 2 cells assessed as inhibition of ... | 23063522 |
| NON-PROTEIN TARGET | IC50 | = | 16.6 | nM | 7.78 | Antiproliferative activity against Shh-stimulated C57BL/6 mouse granule cell pre... | 23063522 |
| Protein smoothened | Ki | = | 37.9 | nM | 7.42 | Displacement of [3H]cyclopamine from wild type Smo expressed in U2OS cells after... | 23063522 |
| Protein smoothened | Ki | = | 478.0 | nM | 6.32 | Displacement of [3H]cyclopamine from Smo D473H mutant expressed in U2OS cells af... | 23063522 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23063522 | 10.1016/j.bmc.2012.09.030 | Protein smoothened | 4 |
| 23063522 | 10.1016/j.bmc.2012.09.030 | Vasopressin V2 receptor | 1 |
| 23063522 | 10.1016/j.bmc.2012.09.030 | Mus musculus | 1 |
| 23063522 | 10.1016/j.bmc.2012.09.030 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine