Compound Detail
CHEMBL1837060
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O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2Cc3[nH]ncc3C1CC(c1nc(C(F)(F)F)cs1)C2
Basic Information
| ChEMBL ID | CHEMBL1837060 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SZVWQZIZRCBQFN-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
523.5
MW (Da)
4.53
ALogP
6
HBA
1
HBD
91.8
PSA (Ų)
0.51
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-secretase CHEMBL2094135 | IC50 | 8.15 | 6.6 | 7.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gamma-secretase | IC50 | = | 7.0 | nM | 8.15 | Inhibition of gamma-secretase-mediated cleavage of amyloid precursor protein in ... | 21885276 |
| Gamma-secretase | IC50 | = | 8989.0 | nM | 5.05 | 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 | 4 |
| 21885276 | 10.1016/j.bmcl.2011.08.008 | Liver microsomes | 1 |
| 21885276 | 10.1016/j.bmcl.2011.08.008 | Liver | 1 |
| 21885276 | 10.1016/j.bmcl.2011.08.008 | MDCK | 1 |
Data from ChEMBL 36 via Core Engine