Compound Detail
CHEMBL2396772
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O=S(=O)(c1ccc(C(F)(F)F)nc1)N1c2ccc(F)cc2-c2n[nH]cc2[C@H]1C1CC1
Basic Information
| ChEMBL ID | CHEMBL2396772 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBJYPLZODCWHKE-GOSISDBHSA-N |
1
Targets
2
Activities
1
Assay Types
18
PK Parameters
11
Publications
0
Known Names
Molecular Properties
438.4
MW (Da)
4.29
ALogP
4
HBA
1
HBD
79.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
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 |
|---|---|---|---|---|---|
| Gamma-secretase CHEMBL2094135 | IC50 | 10.0 | 9.385 | 0.1 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 12.0 | uM | Mus musculus |
| AUC | 11.0 | uM | Mus musculus |
| AUC | 4.7 | uM | Mus musculus |
| AUC | 4.1 | uM | Mus musculus |
| AUC | 0.57 | uM | Mus musculus |
| AUC | 0.92 | uM | Mus musculus |
| AUC | 0.14 | uM | Mus musculus |
| AUC | 0.24 | uM | Mus musculus |
| CL | 23.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 92.0 | % | Rattus norvegicus |
| Fu | 220.0 | nM | Mus musculus |
| Fu | 36.0 | nM | Mus musculus |
| Fu | 74.0 | nM | Mus musculus |
| Fu | 14.0 | nM | Mus musculus |
| Fu | 4.9 | nM | Mus musculus |
| Fu | 3.1 | nM | Mus musculus |
| Fu | 0.87 | nM | Mus musculus |
| Fu | 0.63 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gamma-secretase | IC50 | = | 0.1 | nM | 10.0 | Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-... | 23713656 |
| Gamma-secretase | IC50 | = | 1.7 | nM | 8.77 | Inhibition of partially purified human gamma-secretase-mediated cleavage of notc... | 23713656 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23713656 | 10.1021/jm301741t | Plasma | 12 |
| 23713656 | 10.1021/jm301741t | Brain | 12 |
| 23713656 | 10.1021/jm301741t | Mus musculus | 8 |
| 23713656 | 10.1021/jm301741t | Liver microsomes | 4 |
| 23713656 | 10.1021/jm301741t | Liver | 4 |
| 23713656 | 10.1021/jm301741t | Rattus norvegicus | 3 |
| 23713656 | 10.1021/jm301741t | Unchecked | 3 |
| 23713656 | 10.1021/jm301741t | Gamma-secretase | 3 |
| 23713656 | 10.1021/jm301741t | No relevant target | 2 |
| 23713656 | 10.1021/jm301741t | Homo sapiens | 1 |
| 23713656 | 10.1021/jm301741t | MDCK | 1 |
Data from ChEMBL 36 via Core Engine