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Compound Detail

CHEMBL3414707

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C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccc(F)cc2F)CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3414707
Phase Preclinical
Structure Type MOL
InChI Key OLZWOORXDWFBII-FZNYLWTLSA-N
4
Targets
9
Activities
1
Assay Types
2
PK Parameters
13
Publications
0
Known Names

Molecular Properties

298.4
MW (Da)
2.65
ALogP
4
HBA
1
HBD
47.6
PSA (Ų)
0.87
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H16F2N2OS
MW 298.36
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.24

Activity Summary

IC50 9 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 1
CHEMBL4822
 IC50 7.41 6.656 39.0 5
Beta-secretase 2
CHEMBL2525
 IC50 5.94 5.94 1140.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.8 4.8 15800.0 1
Cathepsin D
CHEMBL2581
 IC50 4.14 4.14 72000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.43 - Rattus norvegicus
Fu 0.1 - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 1 IC50 = 39.0 nM 7.41 Inhibition of BACE1 in human H4 cells overexpressing APP695 assessed as sAPPbeta... 25695670
Beta-secretase 1 IC50 = 39.0 nM 7.41 Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as... 29613789
Beta-secretase 1 IC50 = 700.0 nM 6.16 Inhibition of BACE1 (unknown origin) using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon ... 25695670
Beta-secretase 1 IC50 = 704.0 nM 6.15 BACE-1 Cell-Free Assay: A synthetic APP substrate that can be cleaved by beta-se... -
Beta-secretase 1 IC50 = 704.0 nM 6.15 Inhibition of human BACE1 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH... 29613789
Beta-secretase 2 IC50 = 1140.0 nM 5.94 BACE-2 Cell-Free Assay: This assay measures the inhibition of the BACE2 enzyme a... -
Beta-secretase 2 IC50 = 1140.0 nM 5.94 BACE-2 Cell-Free Assay: This assay measures the inhibition of the BACE2 enzyme a... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 15800.0 nM 4.8 Inhibition of human ERG expressed in CHOK1 cells for 5 mins at -80 mV holding po... 29613789
Cathepsin D IC50 = 72000.0 nM 4.14 Inhibition of CatD (unknown origin) by fluorescence polarization assay 25695670

Literature References

PubMed DOI Target Context # Activities
25695670 10.1021/jm501833t Beta-secretase 1 2
29613789 10.1021/acs.jmedchem.8b00246 Beta-secretase 1 2
29613789 10.1021/acs.jmedchem.8b00246 ADMET 2
25695670 10.1021/jm501833t Unchecked 1
25695670 10.1021/jm501833t MDCK 1
25695670 10.1021/jm501833t Cathepsin D 1
25695670 10.1021/jm501833t Nucleic Acid 1
25695670 10.1021/jm501833t Plasma 1
25695670 10.1021/jm501833t Molecular identity unknown 1
25695670 10.1021/jm501833t ADMET 1
29613789 10.1021/acs.jmedchem.8b00246 Cathepsin D 1
29613789 10.1021/acs.jmedchem.8b00246 No relevant target 1
29613789 10.1021/acs.jmedchem.8b00246 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine