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Compound Detail

CHEMBL5093159

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C[C@H]1SC(N)=N[C@](C)(c2cc(NC(=O)c3ccc(OCF)cn3)ccc2F)[C@H]1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5093159
Phase Preclinical
Structure Type MOL
InChI Key ISMPQYNARQTPQQ-ULMSCDGUSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

424.4
MW (Da)
3.78
ALogP
6
HBA
2
HBD
89.6
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19F3N4O2S
MW 424.45
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.09

Activity Summary

IC50 3 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 1
CHEMBL4822
 IC50 8.96 8.675 1.1 2
Beta-secretase 2
CHEMBL2525
 IC50 7.8 7.8 16.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 1 IC50 = 1.1 nM 8.96 Inhibition of BACE1 in human SKNBE2 cells expressing wildtype APP assessed as re... 34553947
Beta-secretase 1 IC50 = 4.1 nM 8.39 Inhibition of BACE1 (unknown origin) using APP harboring Swedish Lys/Met mutant-... 34553947
Beta-secretase 2 IC50 = 16.0 nM 7.8 Inhibition of BACE2 (unknown origin) using APP harboring Swedish Lys/Met mutant-... 34553947

Literature References

PubMed DOI Target Context # Activities
34553947 10.1021/acs.jmedchem.1c00359 Beta-secretase 1 2
34553947 10.1021/acs.jmedchem.1c00359 ADMET 2
34553947 10.1021/acs.jmedchem.1c00359 Beta-secretase 2 1
34553947 10.1021/acs.jmedchem.1c00359 Unchecked 1
34553947 10.1021/acs.jmedchem.1c00359 Voltage-gated inwardly rectifying potassium channel KCNH2 1
34553947 10.1021/acs.jmedchem.1c00359 ATP-dependent translocase ABCB1 1

Data from ChEMBL 36 via Core Engine