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Compound Detail

CHEMBL2396989

LY-2886721
Phase I
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Phase I
NC1=N[C@@]2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)COC[C@H]2CS1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2396989
Name LY-2886721
Phase Phase I
Structure Type MOL
InChI Key NIDRNVHMMDAAIK-YPMLDQLKSA-N

Known Names

Ly-2886721 Ly2886721
4
Targets
8
Activities
1
Assay Types
8
PK Parameters
18
Publications
2
Known Names
1
Indications

Molecular Properties

390.4
MW (Da)
2.52
ALogP
6
HBA
2
HBD
89.6
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Extended Properties

Molecular Formula C18H16F2N4O2S
MW 390.42
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.04

Indications

Alzheimer Disease

Activity Summary

IC50 8 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 1
CHEMBL4822
 IC50 8.64 7.928 2.3 5
Beta-secretase 2
CHEMBL2525
 IC50 7.99 7.99 10.2 1
Beta-secretase 1
CHEMBL4593
 IC50 7.97 7.97 10.7 1
Unchecked
CHEMBL612545
 IC50 7.85 7.85 14.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 94.0 mL.min-1.kg-1 Rattus norvegicus
CL 4.9 mL.min-1.kg-1 Canis lupus familiaris
F 30.0 % Rattus norvegicus
Fu 0.073 - Homo sapiens
Fu 0.38 - Rattus norvegicus
Fu 0.37 - Mus musculus
Fu 0.056 - Mus musculus
Fu 0.0027 - Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 1 IC50 = 2.3 nM 8.64 Inhibition of recombinant human BACE1 using (MCA)-S-E-V-N-L-D-A-E-F-R-K(dinitrop... 34081466
Beta-secretase 2 IC50 = 10.2 nM 7.99 Inhibition of human BACE2 31786008
Beta-secretase 1 IC50 = 10.7 nM 7.97 Inhibition of BACE1 in mouse primary cortical neuron assessed as reduction in Am... 34081466
Beta-secretase 1 IC50 = 12.0 nM 7.92 Inhibition of BACE1 (unknown origin) 27816517
Unchecked IC50 = 14.0 nM 7.85 In vivo inhibition of BACE1 in dog assessed as reduction in amyloid-beta level a... 34081466
Beta-secretase 1 IC50 = 20.0 nM 7.7 Inhibition of human recombinant BACE1 by FRET assay 27816517
Beta-secretase 1 IC50 = 20.3 nM 7.69 Inhibition of Fc domain of IgG1-fused human BACE1 (1 to 460) expressed in HEK293... 24704031
Beta-secretase 1 IC50 = 20.3 nM 7.69 Inhibition of human BACE1 (1 to 460 residues) expressed in HEK293 cells using mc... 31786008

Literature References

PubMed DOI Target Context # Activities
34081466 10.1021/acs.jmedchem.1c00489 ADMET 17
23509904 10.1021/jm301659n Homo sapiens 2
27816517 10.1016/j.bmcl.2016.10.055 Beta-secretase 1 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
34081466 10.1021/acs.jmedchem.1c00489 Unchecked 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
34081466 10.1021/acs.jmedchem.1c00489 No relevant target 2
34081466 10.1021/acs.jmedchem.1c00489 Beta-secretase 1 2
34081466 10.1021/acs.jmedchem.1c00489 Cytochrome P450 3A4 1
34081466 10.1021/acs.jmedchem.1c00489 Cytochrome P450 2D6 1
34081466 10.1021/acs.jmedchem.1c00489 Cytochrome P450 2C9 1
34081466 10.1021/acs.jmedchem.1c00489 ATP-dependent translocase ABCB1 1
34081466 10.1021/acs.jmedchem.1c00489 Cathepsin D 1
31786008 10.1016/j.bmc.2019.115194 Cathepsin D 1
31786008 10.1016/j.bmc.2019.115194 Beta-secretase 2 1
31786008 10.1016/j.bmc.2019.115194 Beta-secretase 1 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
24704031 10.1016/j.bmcl.2014.03.025 Beta-secretase 1 1

Data from ChEMBL 36 via Core Engine