Compound Detail
CHEMBL247471
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
C[C@H](c1ccc(F)cc1CCCC(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL247471 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IZAOBRWCUGOKNH-OAHLLOKOSA-N |
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
511.9
MW (Da)
6.12
ALogP
3
HBA
1
HBD
74.7
PSA (Ų)
0.38
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.15
EC50 1 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-secretase CHEMBL2094135 | IC50 | 8.15 | 7.346 | 7.1 | 5 |
| Unchecked CHEMBL612545 | EC50 | 8.15 | 8.15 | 7.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.54 | 4.54 | 28700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 7.0 | nM | 8.15 | Inhibition of gamma-secretase expressed in CHO cells expressing wild type human ... | 18556202 |
| Gamma-secretase | IC50 | = | 7.1 | nM | 8.15 | Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed ... | 17035010 |
| Gamma-secretase | IC50 | = | 7.1 | nM | 8.15 | Inhibition of human gamma secretase-mediated amyloid precursor protein-C-termina... | 19694467 |
| Gamma-secretase | IC50 | = | 12.0 | nM | 7.92 | Displacement of [3H]IN973 from gamma-secretase in human THP1 cells | 17932033 |
| Gamma-secretase | IC50 | = | 12.0 | nM | 7.92 | Inhibition of gamma secretase (unknown origin) assessed as reduction in amyloid ... | 27045975 |
| Gamma-secretase | IC50 | = | 25600.0 | nM | 4.59 | Displacement of [3H]L685458 from gamma-secretase in human THP1 cells | 17932033 |
| Unchecked | IC50 | = | 28700.0 | nM | 4.54 | Displacement of [3H]L685458 from human SPP expressed in HEK293 cells | 17932033 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17932033 | 10.1074/jbc.m707002200 | Unchecked | 2 |
| 17932033 | 10.1074/jbc.m707002200 | Gamma-secretase | 2 |
| 18556202 | 10.1016/j.bmcl.2008.05.064 | Unchecked | 2 |
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 17035010 | 10.1016/j.bmcl.2006.09.061 | Gamma-secretase | 1 |
| 19443228 | 10.1016/j.bmc.2009.04.052 | Unchecked | 1 |
| 19694467 | 10.1021/jm900188z | Gamma-secretase | 1 |
| 19694467 | 10.1021/jm900188z | Mus musculus | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 27045975 | 10.1021/acs.jmedchem.5b01516 | Gamma-secretase | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine