Compound Detail
CHEMBL2396778
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O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@H]1C1CC1
Basic Information
| ChEMBL ID | CHEMBL2396778 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XODSHWXKSMPDRP-LJQANCHMSA-N |
2
Targets
5
Activities
1
Assay Types
17
PK Parameters
13
Publications
0
Known Names
Molecular Properties
455.4
MW (Da)
5.03
ALogP
3
HBA
1
HBD
66.1
PSA (Ų)
0.56
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-secretase CHEMBL2094135 | IC50 | 9.47 | 8.85 | 0.3 | 4 |
| Unchecked CHEMBL612545 | IC50 | 7.09 | 7.09 | 82.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | - | - | Mus musculus |
| AUC | - | - | Mus musculus |
| AUC | 0.68 | uM | Mus musculus |
| AUC | 7.0 | uM | Mus musculus |
| AUC | 0.68 | uM | Mus musculus |
| AUC | 2.1 | uM | Mus musculus |
| AUC | 0.19 | uM | Mus musculus |
| AUC | 0.64 | uM | Mus musculus |
| CL | 22.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Fu | 27.0 | nM | Mus musculus |
| Fu | 62.0 | nM | Mus musculus |
| Fu | 8.1 | nM | Mus musculus |
| Fu | 18.0 | nM | Mus musculus |
| Fu | 1.7 | nM | Mus musculus |
| Fu | 4.5 | nM | Mus musculus |
| Fu | 0.28 | nM | Mus musculus |
| Fu | 1.0 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gamma-secretase | IC50 | = | 0.34 | nM | 9.47 | Inhibition of gamma-secretase in human IMR32 cell membrane using APP as substrat... | 23312944 |
| Gamma-secretase | IC50 | = | 0.34 | nM | 9.47 | Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-... | 23713656 |
| Gamma-secretase | IC50 | = | 5.3 | nM | 8.28 | Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substr... | 23312944 |
| Gamma-secretase | IC50 | = | 6.6 | nM | 8.18 | Inhibition of partially purified human gamma-secretase-mediated cleavage of notc... | 23713656 |
| Unchecked | IC50 | = | 82.0 | nM | 7.09 | Inhibition of gamma-secretase in CHO cells after overnight incubation by lucifer... | 23312944 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23713656 | 10.1021/jm301741t | Mus musculus | 13 |
| 23713656 | 10.1021/jm301741t | Plasma | 12 |
| 23713656 | 10.1021/jm301741t | Brain | 12 |
| 23312944 | 10.1016/j.bmcl.2012.12.039 | Gamma-secretase | 4 |
| 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 |
| 23312944 | 10.1016/j.bmcl.2012.12.039 | Unchecked | 2 |
| 23713656 | 10.1021/jm301741t | Homo sapiens | 2 |
| 23713656 | 10.1021/jm301741t | No relevant target | 2 |
| 23713656 | 10.1021/jm301741t | Cynomolgus monkey | 1 |
Data from ChEMBL 36 via Core Engine