Compound Detail
CHEMBL1209455
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C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(C(F)(F)F)cc2)c2ccncc12
Basic Information
| ChEMBL ID | CHEMBL1209455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ASPCZWIUJMXPKZ-QGZVFWFLSA-N |
3
Targets
3
Activities
2
Assay Types
7
PK Parameters
6
Publications
0
Known Names
Molecular Properties
477.5
MW (Da)
5.06
ALogP
5
HBA
0
HBD
62.2
PSA (Ų)
0.41
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.15
EC50 1 meas. best 6.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein smoothened CHEMBL6080 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| Protein smoothened CHEMBL5971 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Mus musculus CHEMBL375 | EC50 | 6.34 | 6.34 | 460.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3300.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3500.0 | ng.hr.mL-1 | Mus musculus |
| CL | 7.667 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 10.67 | mL.min-1.kg-1 | Mus musculus |
| F | 73.0 | % | Rattus norvegicus |
| F | 46.0 | % | Mus musculus |
| Fu | 0.035 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein smoothened | IC50 | = | 0.7 | nM | 9.15 | Antagonist activity at mouse cloned Smo receptor expressed in NIH-3T3 cells co e... | 20594845 |
| Protein smoothened | IC50 | = | 1.0 | nM | 9.0 | Antagonist activity at human Smo receptor in HEPM cells assessed as inhibition o... | 20594845 |
| Mus musculus | EC50 | = | 460.0 | nM | 6.34 | Reduction of Gli1 expression in po dosed NOD-SCID mouse skin after 6 hrs by RT-P... | 20594845 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20594845 | 10.1016/j.bmcl.2010.06.006 | Mus musculus | 5 |
| 20594845 | 10.1016/j.bmcl.2010.06.006 | Rattus norvegicus | 4 |
| 20594845 | 10.1016/j.bmcl.2010.06.006 | Protein smoothened | 2 |
| 20594845 | 10.1016/j.bmcl.2010.06.006 | Liver microsomes | 2 |
| 20594845 | 10.1016/j.bmcl.2010.06.006 | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 20594845 | 10.1016/j.bmcl.2010.06.006 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine