Compound Detail
CHEMBL2396953
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O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1cccc(F)c12
Basic Information
| ChEMBL ID | CHEMBL2396953 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LPGNFEMHCAETQT-PBHICJAKSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
424.4
MW (Da)
3.35
ALogP
4
HBA
1
HBD
79.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-secretase CHEMBL2094135 | IC50 | 9.4 | 8.575 | 0.4 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.84 | 6.84 | 146.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gamma-secretase | IC50 | = | 0.4 | nM | 9.4 | Inhibition of gamma-secretase in human IMR32 cell membrane using APP as substrat... | 23312944 |
| Gamma-secretase | IC50 | = | 18.0 | nM | 7.75 | Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substr... | 23312944 |
| Unchecked | IC50 | = | 146.0 | nM | 6.84 | Inhibition of gamma-secretase in CHO cells after overnight incubation by lucifer... | 23312944 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23312944 | 10.1016/j.bmcl.2012.12.039 | Liver | 4 |
| 23312944 | 10.1016/j.bmcl.2012.12.039 | Liver microsomes | 4 |
| 23312944 | 10.1016/j.bmcl.2012.12.039 | Gamma-secretase | 4 |
| 23312944 | 10.1016/j.bmcl.2012.12.039 | Unchecked | 2 |
| 23312944 | 10.1016/j.bmcl.2012.12.039 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine