Compound Detail
CHEMBL247361
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C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)N=Cc2ccccc21
Basic Information
| ChEMBL ID | CHEMBL247361 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXEHCCYOTHDPPI-NBHSMZAVSA-N |
2
Targets
5
Activities
2
Assay Types
3
PK Parameters
10
Publications
0
Known Names
Molecular Properties
430.4
MW (Da)
1.17
ALogP
5
HBA
3
HBD
111.1
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.52
EC50 1 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-secretase CHEMBL2094135 | IC50 | 9.52 | 8.2433 | 0.3 | 3 |
| Unchecked CHEMBL612545 | EC50 | 9.52 | 9.52 | 0.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.29 | 6.29 | 510.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.2 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 31.0 | % | Rattus norvegicus |
| T1/2 | 4.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 0.3 | nM | 9.52 | Inhibition of gamma-secretase expressed in CHO cells expressing wild type human ... | 18556202 |
| Gamma-secretase | IC50 | = | 0.3 | nM | 9.52 | Inhibition of gamma secretase assessed as reduction of amyloid beta level in H4 ... | 17502137 |
| Gamma-secretase | IC50 | = | 1.2 | nM | 8.92 | Displacement of [3H]IN973 from gamma-secretase in human THP1 cells | 17932033 |
| Unchecked | IC50 | = | 510.0 | nM | 6.29 | Displacement of [3H]L685458 from human SPP expressed in HEK293 cells | 17932033 |
| Gamma-secretase | IC50 | = | 510.0 | nM | 6.29 | Displacement of [3H]L685458 from gamma-secretase in human THP1 cells | 17932033 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17502137 | 10.1016/j.bmcl.2007.04.082 | Mus musculus | 12 |
| 17502137 | 10.1016/j.bmcl.2007.04.082 | Rattus norvegicus | 3 |
| 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 |
| 17502137 | 10.1016/j.bmcl.2007.04.082 | Gamma-secretase | 1 |
| 17502137 | 10.1016/j.bmcl.2007.04.082 | Brain | 1 |
| 17502137 | 10.1016/j.bmcl.2007.04.082 | Plasma | 1 |
| 17502137 | 10.1016/j.bmcl.2007.04.082 | ADMET | 1 |
| 17502137 | 10.1016/j.bmcl.2007.04.082 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine