Compound Detail
CHEMBL1837051
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O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1ccc(-n3ccnc3)cc1)C2
Basic Information
| ChEMBL ID | CHEMBL1837051 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RDNMKSJCMCSZGD-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
513.5
MW (Da)
4.85
ALogP
5
HBA
1
HBD
83.9
PSA (Ų)
0.42
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-secretase CHEMBL2094135 | IC50 | 7.44 | 6.0875 | 36.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gamma-secretase | IC50 | = | 36.0 | nM | 7.44 | Inhibition of gamma-secretase-mediated cleavage of amyloid precursor protein in ... | 21885276 |
| Gamma-secretase | IC50 | = | 40.0 | nM | 7.4 | Inhibition of gamma-secretase-mediated cleavage of amyloid precursor protein in ... | 21885276 |
| Gamma-secretase | IC50 | = | 10457.0 | nM | 4.98 | Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells a... | 21885276 |
| Gamma-secretase | IC50 | = | 29717.0 | nM | 4.53 | Inhibition of gamma-secretase-mediated notch cleavage in human SNC-204B8 cells a... | 21885276 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21885276 | 10.1016/j.bmcl.2011.08.008 | Gamma-secretase | 8 |
| 21885276 | 10.1016/j.bmcl.2011.08.008 | Liver microsomes | 2 |
| 21885276 | 10.1016/j.bmcl.2011.08.008 | Liver | 2 |
Data from ChEMBL 36 via Core Engine