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Compound Detail

CHEMBL3983988

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Cc1cc(F)cnc1C(=O)Nc1csc([C@]23CO[C@@H](C)C[C@H]2CSC(N)=N3)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3983988
Phase Preclinical
Structure Type MOL
InChI Key MKJNGYHYSXIWAW-FHGNATFXSA-N
4
Targets
8
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
2.92
ALogP
8
HBA
2
HBD
102.5
PSA (Ų)
0.79
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 C18H20FN5O2S2
MW 421.52
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.73

Activity Summary

IC50 8 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 1
CHEMBL4822
 IC50 7.57 7.094 26.9 5
Beta-secretase 2
CHEMBL2525
 IC50 7.41 7.41 38.9 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.75 4.75 17900.0 1
Cathepsin D
CHEMBL2581
 IC50 4.46 4.46 34800.0 1

Pharmacokinetic Data

Parameter Value Units Species
t1/2 - - Rattus norvegicus
t1/2 - - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 1 IC50 = 26.9 nM 7.57 Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as... 29613789
Beta-secretase 2 IC50 = 38.9 nM 7.41 Inhibition of human BACE2 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH... 29613789
Beta-secretase 1 IC50 = 90.0 nM 7.05 BACE1 Cell-Free Assay: The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Gr... -
Beta-secretase 1 IC50 = 90.0 nM 7.05 Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the gen... -
Beta-secretase 1 IC50 = 90.0 nM 7.05 Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the gen... -
Beta-secretase 1 IC50 = 178.0 nM 6.75 Inhibition of human BACE1 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH... 29613789
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 17900.0 nM 4.75 Inhibition of human ERG expressed in CHOK1 cells for 5 mins at -80 mV holding po... 29613789
Cathepsin D IC50 = 34800.0 nM 4.46 Inhibition of Cathepsin D (unknown origin) by fluorescence polarization assay 29613789

Literature References

PubMed DOI Target Context # Activities
29613789 10.1021/acs.jmedchem.8b00246 ADMET 4
29613789 10.1021/acs.jmedchem.8b00246 Beta-secretase 1 2
29613789 10.1021/acs.jmedchem.8b00246 Cathepsin D 1
29613789 10.1021/acs.jmedchem.8b00246 Voltage-gated inwardly rectifying potassium channel KCNH2 1
29613789 10.1021/acs.jmedchem.8b00246 Beta-secretase 2 1

Data from ChEMBL 36 via Core Engine