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Compound Detail

CHEMBL3704998

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NC1=N[C@@]2(c3ccns3)CN(c3ncc(F)cn3)C[C@H]2CS1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3704998
Phase Preclinical
Structure Type MOL
InChI Key JTNSTOMSFFQQFP-SDBXPKJASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
1.47
ALogP
8
HBA
1
HBD
80.3
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H13FN6S2
MW 336.42
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.78

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 6.76 172.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 1 IC50 = 172.0 nM 6.76 FRET Assay: Serial dilutions of test compounds are prepared as described above. ... -

Data from ChEMBL 36 via Core Engine