Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3967984

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3ccc(Cl)cn3)cs2)CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3967984
Phase Preclinical
Structure Type MOL
InChI Key UFKMIVRYLMOXNT-YMNVWFMLSA-N
3
Targets
10
Activities
1
Assay Types
6
PK Parameters
8
Publications
0
Known Names

Molecular Properties

423.9
MW (Da)
3.13
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 C17H18ClN5O2S2
MW 423.95
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.88

Activity Summary

IC50 10 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 1
CHEMBL4822
 IC50 8.42 7.7883 3.8 6
Beta-secretase 2
CHEMBL2525
 IC50 7.7 7.685 20.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.05 5.05 9000.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 10.0 mL.min-1.kg-1 Rattus norvegicus
CL 5.5 mL.min-1.kg-1 Canis lupus familiaris
F 43.0 % Rattus norvegicus
F 34.0 % 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 = 3.8 nM 8.42 Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as... 29613789
Beta-secretase 1 IC50 = 8.2 nM 8.09 Displacement of [3H]-PF-6475886 from recombinant human full length FL-tagged BAC... 29613789
Beta-secretase 1 IC50 = 19.0 nM 7.72 Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the gen... -
Beta-secretase 2 IC50 = 20.0 nM 7.7 Displacement of [3H]-PF-6475886 from recombinant human full length Myc-DDK-tagge... 29613789
Beta-secretase 2 IC50 = 21.6 nM 7.67 Inhibition of human BACE2 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH... 29613789
Beta-secretase 1 IC50 = 29.1 nM 7.54 Inhibition of human BACE1 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH... 29613789
Beta-secretase 1 IC50 = 33.0 nM 7.48 BACE1 Cell-Free Assay: The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Gr... -
Beta-secretase 1 IC50 = 33.0 nM 7.48 Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the gen... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 9000.0 nM 5.05 hERG Patch Clamp Assay: All testing was carried out in CHO cells transfected wit... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 9000.0 nM 5.05 Inhibition of human ERG expressed in CHOK1 cells for 5 mins at -80 mV holding po... 29613789

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