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Compound Detail

CHEMBL6003333

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CC1(C)COc2ccc(-c3cc(F)cc(F)c3)cc2C12C=C(F)C(N)=N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6003333
Phase Preclinical
Structure Type MOL
InChI Key TWEMPSRWVUPLHY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
4.47
ALogP
3
HBA
1
HBD
47.6
PSA (Ų)
0.82
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17F3N2O
MW 358.36
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.04

Activity Summary

IC50 1 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 1
CHEMBL4822
 IC50 6.19 6.19 640.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 1 IC50 = 640.0 nM 6.19 TR-FRET Assay: The cDNA for the soluble part of the human 13-Secretase (AA 1-AA ... -

Data from ChEMBL 36 via Core Engine