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Compound Detail

CHEMBL3989948

LANABECESTAT
🧪 Phase III
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🧪 Phase III
CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)[C@]2(CC[C@H](OC)CC2)C3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3989948
Name LANABECESTAT
Phase Phase III
Structure Type MOL
InChI Key WKDNQONLGXOZRG-HRNNMHKYSA-N

Known Names

AZD-3293 AZD3293 Lanabecestat LY-3314814 LY3314814
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
5
Known Names
3
Indications
1
Mechanisms

Molecular Properties

412.5
MW (Da)
4.24
ALogP
5
HBA
1
HBD
72.9
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Chemical Probe
USAN Stem -nab-; -stat
USAN Year 2016

Extended Properties

Molecular Formula C26H28N4O
MW 412.54
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.51

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Beta-secretase 1 inhibitor INHIBITOR Beta-secretase 1 ✓ ✓

Indications

Alzheimer Disease Liver Diseases Renal Insufficiency

Activity Summary

IC50 6 meas. best 9.85
Ki 2 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amyloid-beta precursor protein
CHEMBL2487
 IC50 9.85 9.385 0.1 2
Beta-secretase 1
CHEMBL4822
 IC50 9.22 8.665 0.6 4
Beta-secretase 1
CHEMBL4822
 Ki 7.58 7.58 26.0 1
Beta-secretase 2
CHEMBL2525
 Ki 6.43 6.43 372.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amyloid-beta precursor protein IC50 = 0.14 nM 9.85 sAPPbeta Release Assay: SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, ... -
Beta-secretase 1 IC50 = 0.6 nM 9.22 Inhibition of BACE-1 (unknown origin) 33346659
Beta-secretase 1 IC50 = 1.2 nM 8.92 TR-FRET Assay: The beta-secretase enzyme used in the TR-FRET is prepared as foll... -
Amyloid-beta precursor protein IC50 = 1.2 nM 8.92 TR-FRET Assay: The β-secretase enzyme used in the TR-FRET is prepared as follows... -
Beta-secretase 1 IC50 = 1.2 nM 8.92 FRET Assay: The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL)... -
Beta-secretase 1 IC50 = 25.0 nM 7.6 TR-FRET Assay: The beta-secretase enzyme used in the TR-FRET is prepared as foll... -
Beta-secretase 1 Ki = 26.0 nM 7.58 Inhibition of recombinant human BACE1 (1 to 460 residues) using CEVNLDAEFK as su... 29617572
Beta-secretase 2 Ki = 372.0 nM 6.43 Inhibition of human BACE2 (1 to 473 residues) using CEVNLDAEFK as substrate prei... 29617572

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
29617572 10.1021/acs.jmedchem.7b01716 Beta-secretase 1 1
29617572 10.1021/acs.jmedchem.7b01716 Beta-secretase 2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
33346659 10.1021/acs.jmedchem.0c00931 Beta-secretase 1 1

Data from ChEMBL 36 via Core Engine