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Compound Detail

CHEMBL3958332

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C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CS(=O)(=O)CC(N)=N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3958332
Phase Preclinical
Structure Type MOL
InChI Key BERFIAGDNHYWRI-KRWDZBQOSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

410.9
MW (Da)
2.13
ALogP
6
HBA
2
HBD
114.5
PSA (Ų)
0.80
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 C17H16ClFN4O3S
MW 410.86
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.76

Activity Summary

IC50 3 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 1
CHEMBL4822
 IC50 8.22 8.22 6.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 1 IC50 = 6.0 nM 8.22 In Vivo Inhibition of Beta-Secretase: Several animal models, including mouse, ra... -

Data from ChEMBL 36 via Core Engine