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Compound Detail

CHEMBL3642639

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CC1(c2cccc(NC(=O)c3nc4ccccc4s3)c2)CCSC(N)=N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3642639
Phase Preclinical
Structure Type MOL
InChI Key WSRYGTGZJYNWCR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
4.22
ALogP
6
HBA
2
HBD
80.4
PSA (Ų)
0.71
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 C19H18N4OS2
MW 382.51
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.39

Activity Summary

IC50 1 meas. best 6.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 1
CHEMBL4822
 IC50 6.76 6.76 175.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 1 IC50 = 175.0 nM 6.76 Inhibition Assay: Inhibition assay using beta-Secretase activity. -

Data from ChEMBL 36 via Core Engine