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Compound Detail

CHEMBL3972449

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

Basic Information

ChEMBL ID CHEMBL3972449
Phase Preclinical
Structure Type MOL
InChI Key CHAGAOAUIITKPC-ADWYPQAOSA-N
3
Targets
12
Activities
1
Assay Types
6
PK Parameters
8
Publications
0
Known Names

Molecular Properties

469.5
MW (Da)
3.38
ALogP
9
HBA
2
HBD
111.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21F2N5O3S2
MW 469.54
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.84

Activity Summary

IC50 12 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 1
CHEMBL4822
 IC50 8.54 7.8286 2.9 7
Beta-secretase 2
CHEMBL2525
 IC50 7.24 7.195 57.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.02 5.02 9600.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 2.9 mL.min-1.kg-1 Rattus norvegicus
CL 1.2 mL.min-1.kg-1 Canis lupus familiaris
F 100.0 % Rattus norvegicus
F 60.0 % Canis lupus familiaris
T1/2 6.0 hr Rattus norvegicus
T1/2 6.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 1 IC50 = 2.9 nM 8.54 Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as... 29613789
Beta-secretase 1 IC50 = 8.7 nM 8.06 Displacement of [3H]-PF-6475886 from recombinant human full length FL-tagged BAC... 29613789
Beta-secretase 1 IC50 = 23.0 nM 7.64 BACE1 Cell-Free Assay: The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Gr... -
Beta-secretase 1 IC50 = 22.8 nM 7.64 Inhibition of human BACE1 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH... 29613789
Beta-secretase 1 IC50 = 23.0 nM 7.64 Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the gen... -
Beta-secretase 1 IC50 = 23.0 nM 7.64 Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the gen... -
Beta-secretase 1 IC50 = 23.0 nM 7.64 Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the gen... -
Beta-secretase 2 IC50 = 57.0 nM 7.24 Displacement of [3H]-PF-6475886 from recombinant human full length Myc-DDK-tagge... 29613789
Beta-secretase 2 IC50 = 70.5 nM 7.15 Inhibition of human BACE2 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH... 29613789
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 9600.0 nM 5.02 hERG Patch Clamp Assay: All testing was carried out in CHO cells transfected wit... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 9600.0 nM 5.02 Inhibition of human ERG expressed in CHOK1 cells for 5 mins at -80 mV holding po... 29613789
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 9600.0 nM 5.02 hERG Patch Clamp Assay: All testing was carried out in CHO cells transfected wit... -

Literature References

PubMed DOI Target Context # Activities
29613789 10.1021/acs.jmedchem.8b00246 ADMET 9
29613789 10.1021/acs.jmedchem.8b00246 Beta-secretase 1 3
29613789 10.1021/acs.jmedchem.8b00246 Beta-secretase 2 3
29613789 10.1021/acs.jmedchem.8b00246 Unchecked 2
29613789 10.1021/acs.jmedchem.8b00246 Rattus norvegicus 2
29613789 10.1021/acs.jmedchem.8b00246 Canis familiaris 2
29613789 10.1021/acs.jmedchem.8b00246 Cathepsin D 1
29613789 10.1021/acs.jmedchem.8b00246 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine