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Compound Detail

CHEMBL2396775

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C[C@@H]1c2c[nH]nc2-c2cc(F)ccc2N1S(=O)(=O)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2396775
Phase Preclinical
Structure Type MOL
InChI Key KJJTYBGVOOHTTI-SNVBAGLBSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
3.62
ALogP
3
HBA
1
HBD
66.1
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13F2N3O2S
MW 361.37
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.35

Activity Summary

IC50 2 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-secretase
CHEMBL2094135
 IC50 8.89 8.13 1.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-secretase IC50 = 1.3 nM 8.89 Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-... 23713656
Gamma-secretase IC50 = 43.0 nM 7.37 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