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Compound Detail

CHEMBL5960571

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CC1(C)C(N)=N[C@](CF)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CS1(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5960571
Phase Preclinical
Structure Type MOL
InChI Key ZIZZFUSKMYDZFQ-IBGZPJMESA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

456.9
MW (Da)
2.86
ALogP
6
HBA
2
HBD
114.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19ClF2N4O3S
MW 456.90
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.48

Activity Summary

IC50 2 meas. best 9.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 1
CHEMBL4822
 IC50 9.12 9.12 0.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 1 IC50 = 0.76 nM 9.12 In Vivo Inhibition of Beta-Secretase: Several animal models, including mouse, ra... -

Data from ChEMBL 36 via Core Engine