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

CHEMBL3952064

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(OC(F)F)cn3)cs2)CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3952064
Phase Preclinical
Structure Type MOL
InChI Key ZLZUHACSRMOLLV-RAALSFIWSA-N
3
Targets
15
Activities
1
Assay Types
6
PK Parameters
14
Publications
0
Known Names

Molecular Properties

455.5
MW (Da)
3.07
ALogP
9
HBA
2
HBD
111.7
PSA (Ų)
0.71
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 C18H19F2N5O3S2
MW 455.51
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.98

Activity Summary

IC50 15 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 1
CHEMBL4822
 IC50 8.3 7.6644 5.0 9
Beta-secretase 2
CHEMBL2525
 IC50 6.71 6.665 194.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.0 4.9075 9900.0 4

Pharmacokinetic Data

Parameter Value Units Species
CL 31.0 mL.min-1.kg-1 Rattus norvegicus
CL 1.8 mL.min-1.kg-1 Canis lupus familiaris
F 33.0 % Rattus norvegicus
F 49.0 % 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 = 5.0 nM 8.3 Inhibition of BACE1 in human H4 cells transfected with APP695 assessed as reduct... 30709653
Beta-secretase 1 IC50 = 5.1 nM 8.29 Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as... 29613789
Beta-secretase 1 IC50 = 7.3 nM 8.14 Displacement of [3H]-PF-6475886 from recombinant human full length FL-tagged BAC... 29613789
Beta-secretase 1 IC50 = 31.0 nM 7.51 Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the gen... -
Beta-secretase 1 IC50 = 36.9 nM 7.43 Inhibition of human BACE1 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH... 29613789
Beta-secretase 1 IC50 = 41.0 nM 7.39 BACE1 Cell-Free Assay: The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Gr... -
Beta-secretase 1 IC50 = 41.0 nM 7.39 Inhibition of BACE1 (unknown origin) expressed in CHO-K1 cells using Biotin-GLTN... 30709653
Beta-secretase 1 IC50 = 41.0 nM 7.39 Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the gen... -
Beta-secretase 1 IC50 = 73.0 nM 7.14 BACE1 Cell-Free Assay: The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Gr... -
Beta-secretase 2 IC50 = 194.0 nM 6.71 Displacement of [3H]-PF-6475886 from recombinant human full length Myc-DDK-tagge... 29613789
Beta-secretase 2 IC50 = 238.0 nM 6.62 Inhibition of human BACE2 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH... 29613789
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 9900.0 nM 5.0 hERG Patch Clamp Assay: All testing was carried out in CHO cells transfected wit... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 9900.0 nM 5.0 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 = 9900.0 nM 5.0 Inhibition of human ERG expressed in CHO cells at holding potential of -80 mV by... 30709653
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 23600.0 nM 4.63 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 Mus musculus 15
29613789 10.1021/acs.jmedchem.8b00246 ADMET 13
29613789 10.1021/acs.jmedchem.8b00246 Beta-secretase 2 4
29613789 10.1021/acs.jmedchem.8b00246 Unchecked 4
29613789 10.1021/acs.jmedchem.8b00246 Canis familiaris 4
29613789 10.1021/acs.jmedchem.8b00246 Beta-secretase 1 3
30709653 10.1016/j.bmcl.2018.12.049 Homo sapiens 3
29613789 10.1021/acs.jmedchem.8b00246 Rattus norvegicus 2
30709653 10.1016/j.bmcl.2018.12.049 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
30709653 10.1016/j.bmcl.2018.12.049 No relevant target 1
30709653 10.1016/j.bmcl.2018.12.049 Voltage-gated inwardly rectifying potassium channel KCNH2 1
30709653 10.1016/j.bmcl.2018.12.049 ATP-dependent translocase ABCB1 1

Data from ChEMBL 36 via Core Engine