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Compound Detail

CHEMBL3688205

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CC1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CCS1(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3688205
Phase Preclinical
Structure Type MOL
InChI Key UILZVFGMZMLIRN-OWRIGNJKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
2.39
ALogP
6
HBA
2
HBD
114.5
PSA (Ų)
0.79
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 C19H20F2N4O3S
MW 422.46
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.25

Activity Summary

IC50 2 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 2
CHEMBL3638357
 IC50 8.7 8.7 2.0 1
Beta-secretase 1
CHEMBL4593
 IC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 2 IC50 = 2.0 nM 8.7 ELISA Assay: An ELISA assay (using a pair of mouse anti-human-TMEM27 antibodies,... -
Beta-secretase 1 IC50 = 4.0 nM 8.4 ELISA Assay: An ELISA assay (using a pair of mouse anti-human-TMEM27 antibodies,... -

Data from ChEMBL 36 via Core Engine