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Compound Detail

CHEMBL4112515

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CO[C@H]1CC[C@]2(CC1)Cc1ccc(Br)cc1[C@@]21N=C(C)C(N)=N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4112515
Phase Preclinical
Structure Type MOL
InChI Key NYMXIKPEDWDOQL-WBAXXEDZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

376.3
MW (Da)
3.57
ALogP
4
HBA
1
HBD
60.0
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22BrN3O
MW 376.30
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.45

Activity Summary

IC50 1 meas. best 6.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 1
CHEMBL4822
 IC50 6.79 6.79 163.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 1 IC50 = 163.0 nM 6.79 TR-FRET Assay: The beta-secretase enzyme used in the TR-FRET is prepared as foll... -

Data from ChEMBL 36 via Core Engine