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Compound Detail

CHEMBL3949846

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CCOC(=O)C=Cc1cccc(C2(C)CCSC(=N)N2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3949846
Phase Preclinical
Structure Type MOL
InChI Key MBZUHMJQLTXYDS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
3.14
ALogP
4
HBA
2
HBD
62.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20N2O2S
MW 304.42
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.12

Activity Summary

IC50 1 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 1
CHEMBL4822
 IC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 1 IC50 = 5000.0 nM 5.3 Inhibition Assay: Zero point five μL of the test compounds (dissolved in N,N′-di... -

Data from ChEMBL 36 via Core Engine