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

CHEMBL2177913

AZD-3839
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
NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2177913
Name AZD-3839
Phase Phase I
Structure Type MOL
InChI Key MRXBCEQZNKUUIP-DEOSSOPVSA-N

Known Names

Azd 3839 Azd-3839 Azd3839
4
Targets
8
Activities
2
Assay Types
4
PK Parameters
17
Publications
3
Known Names
1
Indications

Molecular Properties

431.4
MW (Da)
4.63
ALogP
5
HBA
1
HBD
77.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Extended Properties

Molecular Formula C24H16F3N5
MW 431.42
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.75

Indications

Alzheimer Disease

Activity Summary

IC50 6 meas. best 9.22
Ki 2 meas. best 7.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 1
CHEMBL4822
 IC50 9.22 8.1533 0.6 3
Beta-secretase 2
CHEMBL2525
 IC50 9.05 9.05 0.9 1
Beta-secretase 1
CHEMBL4822
 Ki 7.59 7.59 25.7 1
Beta-secretase 1
CHEMBL4593
 IC50 7.29 7.29 51.0 1
Beta-secretase 2
CHEMBL2525
 Ki 6.43 6.43 370.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.32 5.32 4800.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 73.0 % Mus musculus
Fu 0.079 - Mus musculus
Fu 0.027 - Mus musculus
T1/2 1.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 1 IC50 = 0.6 nM 9.22 Inhibition of recombinant human BACE1 (1 to 460 residues) using CEVNLDAEFK as su... 29617572
Beta-secretase 2 IC50 = 0.9 nM 9.05 Inhibition of human BACE2 (1 to 473 residues) using CEVNLDAEFK as substrate prei... 29617572
Beta-secretase 1 IC50 = 16.7 nM 7.78 Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta re... 22924815
Beta-secretase 1 Ki = 25.7 nM 7.59 Inhibition of human BACE1 (1 to 460 residues) preincubated for 10 mins followed ... 29620890
Beta-secretase 1 IC50 = 35.1 nM 7.46 Inhibition of human recombinant BACE1 using (europium)CEVNLDAEFK(Qsy7) as substr... 22924815
Beta-secretase 1 IC50 = 51.0 nM 7.29 Inhibition of BACE1-mediated amyloid beta 40 release in C57/BL6 mouse primary co... 22924815
Beta-secretase 2 Ki = 370.0 nM 6.43 Inhibition of human recombinant BACE2 using (europium)CEVNLDAEFK(Qsy7) as substr... 22924815
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 4800.0 nM 5.32 Inhibition of human ERG expressed in CHO cells by IonWorks assay 22924815

Literature References

PubMed DOI Target Context # Activities
22924815 10.1021/jm3009025 Mus musculus 5
22924815 10.1021/jm3009025 Beta-secretase 1 3
22924815 10.1021/jm3009025 Brain 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
29617572 10.1021/acs.jmedchem.7b01716 Beta-secretase 2 2
22924815 10.1021/jm3009025 Caco-2 2
22924815 10.1021/jm3009025 No relevant target 2
22924815 10.1021/jm3009025 Unchecked 2
22924815 10.1021/jm3009025 Plasma 2
22924815 10.1021/jm3009025 Hepatocyte 1
22924815 10.1021/jm3009025 Voltage-gated inwardly rectifying potassium channel KCNH2 1
22924815 10.1021/jm3009025 Beta-secretase 2 1
29617572 10.1021/acs.jmedchem.7b01716 Beta-secretase 1 1
29620890 10.1021/acs.jmedchem.8b00180 Beta-secretase 1 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
22924815 10.1021/jm3009025 ADMET 1

Data from ChEMBL 36 via Core Engine