Compound Detail
CHEMBL2160067
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C[C@@H]1CN(c2ccc3c(Nc4ccc(Cl)c(-c5ncc(-c6ccccc6)[nH]5)c4)nccc3n2)CCO1
Basic Information
| ChEMBL ID | CHEMBL2160067 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSQHKYLMKDAHEX-GOSISDBHSA-N |
2
Targets
4
Activities
1
Assay Types
7
PK Parameters
7
Publications
0
Known Names
Molecular Properties
497.0
MW (Da)
6.31
ALogP
6
HBA
2
HBD
79.0
PSA (Ų)
0.30
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein smoothened CHEMBL6080 | IC50 | 9.22 | 8.66 | 0.6 | 3 |
| Protein smoothened CHEMBL5971 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 32.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 0.032 | mL.min-1.kg-1 | Mus musculus |
| F | 53.0 | % | Rattus norvegicus |
| F | 82.0 | % | Mus musculus |
| MRT | 3.33 | hr | Rattus norvegicus |
| MRT | 0.56 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein smoothened | IC50 | = | 0.6 | nM | 9.22 | 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 mouse Smo expressed in CHO cells assessed as inhibition o... | 23036954 |
| Protein smoothened | IC50 | = | 4.0 | nM | 8.4 | Antagonist activity at human Smo expressed in CHO cells assessed as inhibition o... | 23036954 |
| Protein smoothened | IC50 | = | 11.0 | nM | 7.96 | 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 | 6 |
| 23036954 | 10.1016/j.bmcl.2012.09.013 | Rattus norvegicus | 4 |
| 23036954 | 10.1016/j.bmcl.2012.09.013 | Protein smoothened | 4 |
| 23036954 | 10.1016/j.bmcl.2012.09.013 | Plasma | 2 |
| 23036954 | 10.1016/j.bmcl.2012.09.013 | No relevant target | 2 |
| 23036954 | 10.1016/j.bmcl.2012.09.013 | ADMET | 1 |
| 23036954 | 10.1016/j.bmcl.2012.09.013 | Nucleic Acid | 1 |
Data from ChEMBL 36 via Core Engine