Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2333941

LY-2811376
Phase I
Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Phase I
C[C@@]1(c2cc(-c3cncnc3)c(F)cc2F)CCSC(N)=N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2333941
Name LY-2811376
Phase Phase I
Structure Type MOL
InChI Key MJQMRGWYPNIERM-HNNXBMFYSA-N

Known Names

J3.079.793K Ly-2811376 Ly2811376
4
Targets
22
Activities
2
Assay Types
1
PK Parameters
20
Publications
3
Known Names
1
Indications

Molecular Properties

320.4
MW (Da)
3.09
ALogP
5
HBA
1
HBD
64.2
PSA (Ų)
0.92
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Extended Properties

Molecular Formula C15H14F2N4S
MW 320.37
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.55

Indications

Alzheimer Disease

Activity Summary

IC50 21 meas. best 6.9
EC50 1 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 1
CHEMBL4593
 IC50 6.9 6.9 126.0 1
Beta-secretase 1
CHEMBL4822
 IC50 6.76 6.554 173.0 15
Beta-secretase 2
CHEMBL2525
 IC50 6.54 6.04 288.0 2
Beta-secretase 1
CHEMBL4822
 EC50 6.52 6.52 300.0 1
Cathepsin D
CHEMBL2581
 IC50 4.82 4.8067 15000.0 3

Pharmacokinetic Data

Parameter Value Units Species
T1/2 6.8 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 1 IC50 = 126.0 nM 6.9 Inhibition of BACE1 in mouse primary cortical neuron assessed as reduction in Am... 34081466
Beta-secretase 1 IC50 = 173.0 nM 6.76 Inhibition of BACE 1 (unknown origin) using 250 nM of Rh-EVNLDAEFK-Quencher as s... 30181028
Beta-secretase 1 IC50 = 240.0 nM 6.62 Inhibition of recombinant human BACE1 by 7-methoxycoumarin-4-yl-acetyl-based FRE... 24704031
Beta-secretase 1 IC50 = 240.0 nM 6.62 Inhibition of IgG1 Fc-fused human recombinant BACE1 (1 to 460 residues) expresse... 26985314
Beta-secretase 1 IC50 = 240.0 nM 6.62 Inhibition of human BACE-1 28749667
Beta-secretase 1 IC50 = 239.0 nM 6.62 Inhibition of human BACE1 29613789
Beta-secretase 1 IC50 = 239.0 nM 6.62 Inhibition of human BACE1 (1 to 460 residues) expressed in HEK293 cells using mc... 31786008
Beta-secretase 1 IC50 = 239.0 nM 6.62 Inhibition of recombinant human BACE1 using (MCA)-S-E-V-N-L-D-A-E-F-R-K(dinitrop... 34081466
Beta-secretase 1 IC50 = 260.0 nM 6.58 Inhibition of BACE1 (unknown origin) using beta-secretase as substrate incubated... 33032085
Beta-secretase 1 IC50 = 270.0 nM 6.57 Inhibition of human recombinant BACE1 using MBP-C125Swe as substrate 27816517
Beta-secretase 1 IC50 = 269.3 nM 6.57 Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected ... 31711785
Beta-secretase 1 IC50 = 270.0 nM 6.57 Inhibition of BACE1 (unknown origin) 30709653
Beta-secretase 1 IC50 = 270.0 nM 6.57 Inhibition of BACE1 in human H4 cells expressing APP751 Swedish mutant assessed ... 26985314
Beta-secretase 2 IC50 = 288.0 nM 6.54 Inhibition of human BACE2 31786008
Beta-secretase 1 EC50 = 300.0 nM 6.52 Inhibition of BACE1 in HEK293 cells expressing APPswedish mutant assessed as inh... 24704031
Beta-secretase 1 IC50 = 300.0 nM 6.52 Inhibition of BACE-1 in HEK293 cells expressing human APP751 cDNA harboring N670... 28749667
Beta-secretase 1 IC50 = 571.0 nM 6.24 Inhibition of BACE1 (unknown origin) by HTRF assay 36793434
Beta-secretase 1 IC50 = 620.0 nM 6.21 Inhibition of human BACE1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate measured a... 30207465
Beta-secretase 2 IC50 = 2880.0 nM 5.54 Inhibition of human BACE2 29613789
Cathepsin D IC50 = 15000.0 nM 4.82 Inhibition of human Cathepsin D by FRET assay 34081466

Literature References

PubMed DOI Target Context # Activities
23509904 10.1021/jm301659n Unchecked 5
23509904 10.1021/jm301659n Canis familiaris 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
23509904 10.1021/jm301659n Brain 3
- 10.6019/CHEMBL3301361 ADMET 3
24704031 10.1016/j.bmcl.2014.03.025 Beta-secretase 1 2
31711785 10.1016/j.bmcl.2019.126772 Beta-secretase 1 2
30181028 10.1016/j.bmc.2018.08.019 Beta-secretase 1 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
28749667 10.1021/acs.jmedchem.7b00393 Beta-secretase 1 2
26985314 10.1021/acsmedchemlett.5b00432 Beta-secretase 1 2
34081466 10.1021/acs.jmedchem.1c00489 No relevant target 2
34081466 10.1021/acs.jmedchem.1c00489 Beta-secretase 1 2
23509904 10.1021/jm301659n Beta-secretase 1 2
34081466 10.1021/acs.jmedchem.1c00489 ADMET 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
23509904 10.1021/jm301659n Homo sapiens 2
- 10.6019/CHEMBL3301361 No relevant target 1
23509904 10.1021/jm301659n Beta-secretase 2 1
36007469 10.1016/j.ejmech.2022.114689 Beta-secretase 1 1

Data from ChEMBL 36 via Core Engine