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Compound Detail

CHEMBL2396774

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O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2-c2ccc(F)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2396774
Phase Preclinical
Structure Type MOL
InChI Key QIYSNMRDRVCGBC-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

363.8
MW (Da)
3.58
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 C16H11ClFN3O2S
MW 363.80
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.85

Activity Summary

IC50 2 meas. best 7.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-secretase
CHEMBL2094135
 IC50 7.42 7.04 38.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-secretase IC50 = 38.0 nM 7.42 Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-... 23713656
Gamma-secretase IC50 = 220.0 nM 6.66 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