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Compound Detail

CHEMBL3642637

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COCc1cc(NC(=O)c2ccco2)cc(C2(C)CCSC(N)=N2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3642637
Phase Preclinical
Structure Type MOL
InChI Key JTRGZWVQZWTHDK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
3.35
ALogP
6
HBA
2
HBD
89.8
PSA (Ų)
0.85
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21N3O3S
MW 359.45
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.03

Activity Summary

IC50 1 meas. best 5.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 1
CHEMBL4822
 IC50 5.83 5.83 1479.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 1 IC50 = 1479.0 nM 5.83 Inhibition Assay: Zero point five μL of the test compounds (dissolved in N,N′-di... -

Data from ChEMBL 36 via Core Engine