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Compound Detail

CHEMBL6064521

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CO[C@H]1CC[C@@]2(CC1)Cc1ccc(C#CC3CC3)cc1C21N=C(C)C(N)=N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6064521
Phase Preclinical
Structure Type MOL
InChI Key ZTHSMBOBTMQWJX-PXDSEPRNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

361.5
MW (Da)
3.56
ALogP
4
HBA
1
HBD
60.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27N3O
MW 361.49
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 0.56

Activity Summary

IC50 1 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 1
CHEMBL4822
 IC50 8.66 8.66 2.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 1 IC50 = 2.2 nM 8.66 FRET Assay: The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL)... -

Data from ChEMBL 36 via Core Engine