Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2396770

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)N1c2ccccc2-c2n[nH]cc2[C@H]1C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2396770
Phase Preclinical
Structure Type MOL
InChI Key CEOHFPLVFGSEBG-LJQANCHMSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

419.4
MW (Da)
4.76
ALogP
3
HBA
1
HBD
66.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16F3N3O2S
MW 419.43
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.22

Activity Summary

IC50 2 meas. best 9.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-secretase
CHEMBL2094135
 IC50 9.74 9.155 0.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-secretase IC50 = 0.18 nM 9.74 Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-... 23713656
Gamma-secretase IC50 = 2.7 nM 8.57 Inhibition of partially purified human gamma-secretase-mediated cleavage of notc... 23713656

Literature References

PubMed DOI Target Context # Activities
23713656 10.1021/jm301741t Liver microsomes 4
23713656 10.1021/jm301741t Liver 4
23713656 10.1021/jm301741t Unchecked 3
23713656 10.1021/jm301741t Gamma-secretase 3

Data from ChEMBL 36 via Core Engine