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Compound Detail

CHEMBL3642626

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CC1(c2cc(NC(=O)c3ccc(Cl)cn3)cc(C(F)(F)F)c2)CCSC(N)=N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3642626
Phase Preclinical
Structure Type MOL
InChI Key GNNHKGDBVCAJCK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

428.9
MW (Da)
4.67
ALogP
5
HBA
2
HBD
80.4
PSA (Ų)
0.74
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 C18H16ClF3N4OS
MW 428.87
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.51

Activity Summary

IC50 1 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 1
CHEMBL4822
 IC50 6.58 6.58 264.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 1 IC50 = 264.0 nM 6.58 Inhibition Assay: Zero point five μL of the test compounds (dissolved in N,N′-di... -

Data from ChEMBL 36 via Core Engine