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Compound Detail

CHEMBL2347211

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C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCSC(N)=N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2347211
Phase Preclinical
Structure Type MOL
InChI Key VVZZZUNCWSTIOI-KRWDZBQOSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

378.9
MW (Da)
3.79
ALogP
5
HBA
2
HBD
80.4
PSA (Ų)
0.85
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 C17H16ClFN4OS
MW 378.86
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.59

Activity Summary

IC50 9 meas. best 9.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 1
CHEMBL4822
 IC50 9.08 8.4529 0.8 7
Beta-secretase 2
CHEMBL2525
 IC50 8.06 8.055 8.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 1 IC50 = 0.84 nM 9.08 Inhibition of BACE1 (unknown origin) assessed as reduction in amyloid beta produ... 29733614
Beta-secretase 1 IC50 = 0.93 nM 9.03 Inhibition of BACE1 in human SKNBE2 cells expressing APP695 assessed as reductio... 31021626
Beta-secretase 1 IC50 = 1.0 nM 9.0 Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assesse... 23590342
Beta-secretase 1 IC50 = 4.6 nM 8.34 Inhibition of BACE1 (1 to 454 residues) (unknown origin) using Mca-APP Swedish L... 31021626
Beta-secretase 1 IC50 = 6.7 nM 8.17 Inhibition of BACE1 (unknown origin) 29733614
Beta-secretase 2 IC50 = 8.7 nM 8.06 Inhibition of BACE2 (unknown origin) using Mca-APP Swedish Lys-Met/Asn-Leu mutan... 31021626
Beta-secretase 2 IC50 = 9.0 nM 8.05 Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins pri... 23590342
Beta-secretase 1 IC50 = 16.0 nM 7.8 Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins pri... 23590342
Beta-secretase 1 IC50 = 18.0 nM 7.75 Inhibition of recombinant human BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substr... 24704031

Literature References

PubMed DOI Target Context # Activities
23590342 10.1021/jm400225m Beta-secretase 1 3
29733614 10.1021/acs.jmedchem.8b00002 Beta-secretase 1 2
31021626 10.1021/acs.jmedchem.9b00309 Beta-secretase 1 2
23590342 10.1021/jm400225m No relevant target 1
23590342 10.1021/jm400225m Mus musculus 1
23590342 10.1021/jm400225m Beta-secretase 2 1
24704031 10.1016/j.bmcl.2014.03.025 Beta-secretase 1 1
31021626 10.1021/acs.jmedchem.9b00309 Beta-secretase 2 1
31021626 10.1021/acs.jmedchem.9b00309 Unchecked 1

Data from ChEMBL 36 via Core Engine