Compound Detail
CHEMBL2396952
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=S(=O)(c1ccc(C(F)(F)F)cc1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1cccc(F)c12
Basic Information
| ChEMBL ID | CHEMBL2396952 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XAGIJOHXUNDGDQ-AEFFLSMTSA-N |
2
Targets
5
Activities
1
Assay Types
9
PK Parameters
10
Publications
0
Known Names
Molecular Properties
423.4
MW (Da)
3.96
ALogP
3
HBA
1
HBD
66.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-secretase CHEMBL2094135 | IC50 | 9.4 | 6.8825 | 0.4 | 4 |
| Unchecked CHEMBL612545 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1430.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 1324.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 346.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 11.67 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 13.33 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 48.33 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 16.0 | % | Macaca fascicularis |
| F | 26.0 | % | Canis lupus familiaris |
| F | 17.0 | % | Rattus norvegicus |
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 | = | 36.0 | nM | 7.44 | Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substr... | 23312944 |
| Unchecked | IC50 | = | 250.0 | nM | 6.6 | Inhibition of gamma-secretase in CHO cells after overnight incubation by lucifer... | 23312944 |
| Gamma-secretase | IC50 | = | 674.0 | nM | 6.17 | Inhibition of gamma-secretase in human IMR32 cell membrane using APP as substrat... | 23312944 |
| Gamma-secretase | IC50 | = | 30305.0 | nM | 4.52 | Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substr... | 23312944 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23312944 | 10.1016/j.bmcl.2012.12.039 | Gamma-secretase | 17 |
| 23312944 | 10.1016/j.bmcl.2012.12.039 | Unchecked | 6 |
| 23312944 | 10.1016/j.bmcl.2012.12.039 | Mus musculus | 5 |
| 23312944 | 10.1016/j.bmcl.2012.12.039 | Cynomolgus monkey | 4 |
| 23312944 | 10.1016/j.bmcl.2012.12.039 | Canis familiaris | 4 |
| 23312944 | 10.1016/j.bmcl.2012.12.039 | Rattus norvegicus | 4 |
| 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 | Nucleic Acid | 1 |
| 23312944 | 10.1016/j.bmcl.2012.12.039 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine