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Compound Detail

CHEMBL2386720

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C[C@]1(c2nc(NC(=O)c3ncc(C#N)cc3Cl)ccc2F)N=C(N)OCC1(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2386720
Phase Preclinical
Structure Type MOL
InChI Key XZRLHXIFWZKMCO-MRXNPFEDSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

424.8
MW (Da)
2.59
ALogP
7
HBA
2
HBD
126.3
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12ClF3N6O2
MW 424.77
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.23

Activity Summary

IC50 10 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase (BACE)
CHEMBL2111390
 IC50 8.1 8.1 8.0 1
Amyloid-beta precursor protein
CHEMBL2487
 IC50 8.1 8.1 8.0 1
Beta-secretase 1
CHEMBL3297642
 IC50 8.1 8.1 8.0 1
Beta-secretase 1
CHEMBL4822
 IC50 7.92 7.92 12.0 3
Beta-secretase 2
CHEMBL2525
 IC50 7.15 7.15 71.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase (BACE) IC50 = 8.0 nM 8.1 Inhibition of BACE1/BACE2 (unknown origin) transfected in CHO cells assessed as ... 24900690
Amyloid-beta precursor protein IC50 = 8.0 nM 8.1 Inhibition Assay: Chinese hamster ovary cells are transfected with the human gen... -
Beta-secretase 1 IC50 = 8.0 nM 8.1 Inhibition of BACE1 in CHO cells expressing human APP assessed as reduction in a... 30709653
Beta-secretase 1 IC50 = 12.0 nM 7.92 Inhibition of recombinant human BACE1 extracellular domain expressed in baculovi... 24900690
Beta-secretase 1 IC50 = 12.0 nM 7.92 Inhibition Assay: Recombinant BACE-1 (extracellular domain, expressed in baculov... -
Beta-secretase 1 IC50 = 12.0 nM 7.92 Inhibition of human BACE1 expressed in baculovirus expression system using Q-C(H... 30709653
Beta-secretase 2 IC50 = 71.0 nM 7.15 Inhibition of recombinant human BACE2 extracellular domain expressed in baculovi... 24900690
Beta-secretase 2 IC50 = 71.0 nM 7.15 Inhibition Assay: Recombinant BACE-2 (extracellular domain, expressed in baculov... -
Beta-secretase 2 IC50 = 71.0 nM 7.15 Inhibition of human BACE2 expressed in baculovirus expression system using Q-C(H... 30709653
Beta-secretase 2 IC50 = 71.0 nM 7.15 Inhibition Assay: Recombinant BACE-2 (extracellular domain, expressed in baculov... -

Literature References

PubMed DOI Target Context # Activities
24900690 10.1021/ml400104f Rattus norvegicus 2
30709653 10.1016/j.bmcl.2018.12.049 Beta-secretase 1 2
24900690 10.1021/ml400104f Beta-secretase (BACE) 1
24900690 10.1021/ml400104f Beta-secretase 2 1
24900690 10.1021/ml400104f Beta-secretase 1 1
30709653 10.1016/j.bmcl.2018.12.049 Beta-secretase 2 1

Data from ChEMBL 36 via Core Engine