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Compound Detail

CHEMBL3642625

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CC1(c2cc(Br)cc(NC(=O)c3cc4ccccc4s3)c2)CCSC(N)=N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3642625
Phase Preclinical
Structure Type MOL
InChI Key MBSQCWCFWIVZST-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

460.4
MW (Da)
5.58
ALogP
5
HBA
2
HBD
67.5
PSA (Ų)
0.54
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18BrN3OS2
MW 460.42
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.33

Activity Summary

IC50 1 meas. best 6.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 1
CHEMBL4822
 IC50 6.78 6.78 165.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 1 IC50 = 165.0 nM 6.78 Inhibition Assay: Zero point five μL of the test compounds (dissolved in N,N′-di... -

Data from ChEMBL 36 via Core Engine