Compound Detail
CHEMBL2059813
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NC(=O)[C@@H](CCC(F)(F)F)N(CC12CC(c3ncon3)(C1)C2)S(=O)(=O)c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL2059813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMUBTJCRVPJYLL-RWBZWWBESA-N |
1
Targets
1
Activities
1
Assay Types
18
PK Parameters
18
Publications
0
Known Names
Molecular Properties
492.9
MW (Da)
3.03
ALogP
6
HBA
1
HBD
119.4
PSA (Ų)
0.57
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-secretase CHEMBL2094135 | IC50 | 9.75 | 9.75 | 0.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 9562.45 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1251.99 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 7048.61 | ng.hr.mL-1 | Mus musculus |
| AUC | 5914.92 | ng.hr.mL-1 | Mus musculus |
| AUC | 58.16 | ng.hr.mL-1 | Mus musculus |
| CL | 13.3 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 6480.0 | nM | Mus musculus |
| Cmax | 1860.0 | nM | Rattus norvegicus |
| Cmax | 5600.0 | nM | Mus musculus |
| Cmax | 53.0 | nM | Mus musculus |
| F | 100.0 | % | Rattus norvegicus |
| Fu | 0.0354 | - | Mus musculus |
| Fu | 0.026 | - | Mus musculus |
| T1/2 | 2.18 | hr | Rattus norvegicus |
| Tmax | 2.0 | hr | Rattus norvegicus |
| Tmax | 1.0 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gamma-secretase | IC50 | = | 0.178 | nM | 9.75 | Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cel... | 22420884 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22420884 | 10.1021/jm300094u | Rattus norvegicus | 8 |
| 22420884 | 10.1021/jm300094u | ADMET | 6 |
| 22420884 | 10.1021/jm300094u | Mus musculus | 4 |
| 22420884 | 10.1021/jm300094u | Plasma | 4 |
| 22420884 | 10.1021/jm300094u | Brain | 4 |
| 22420884 | 10.1021/jm300094u | No relevant target | 3 |
| 22420884 | 10.1021/jm300094u | Liver microsomes | 2 |
| 22420884 | 10.1021/jm300094u | Nucleic Acid | 2 |
| 22420884 | 10.1021/jm300094u | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 22420884 | 10.1021/jm300094u | Cytochrome P450 3A4 | 1 |
| 22420884 | 10.1021/jm300094u | Cytochrome P450 2D6 | 1 |
| 22420884 | 10.1021/jm300094u | Cytochrome P450 2C19 | 1 |
| 22420884 | 10.1021/jm300094u | Cytochrome P450 2C9 | 1 |
| 22420884 | 10.1021/jm300094u | Cytochrome P450 1A2 | 1 |
| 22420884 | 10.1021/jm300094u | MDCK | 1 |
| 22420884 | 10.1021/jm300094u | Hepatocyte | 1 |
| 22420884 | 10.1021/jm300094u | Unchecked | 1 |
| 22420884 | 10.1021/jm300094u | Gamma-secretase | 1 |
Data from ChEMBL 36 via Core Engine