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

CHEMBL3930102

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
c1csc(-c2nc(NC3Cc4ccccc4C3)c3ccccc3n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3930102
Phase Preclinical
Structure Type MOL
InChI Key YIFJXSPQCBCHCI-UHFFFAOYSA-N
1
Targets
10
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

343.5
MW (Da)
4.94
ALogP
4
HBA
1
HBD
37.8
PSA (Ų)
0.57
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 C21H17N3S
MW 343.46
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -1.46

Activity Summary

IC50 10 meas. best 8.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysosomal acid glucosylceramidase
CHEMBL2179
 IC50 8.09 7.961 8.2 10

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysosomal acid glucosylceramidase IC50 = 8.2 nM 8.09 Inhibition of synthetic recombinant wild type GCase enzyme velaglucerase alfa (u... 27598312
Lysosomal acid glucosylceramidase IC50 = 8.2 nM 8.09 High Throughput Screening (HTS) by Fluorescence Polarization (pH = 7.2): The enz... -
Lysosomal acid glucosylceramidase IC50 = 8.2 nM 8.09 High Throughput Screening (HTS) by Fluorescence Polarization (pH = 5.9): pH = 5.... -
Lysosomal acid glucosylceramidase IC50 = 8.2 nM 8.09 Enzyme Activity Assay (pH=5.9): The compounds in DMSO solution (0.5 μL/well) wer... -
Lysosomal acid glucosylceramidase IC50 = 12.9 nM 7.89 Inhibition of synthetic recombinant wild type GCase enzyme velaglucerase alfa (u... 27598312
Lysosomal acid glucosylceramidase IC50 = 12.9 nM 7.89 High Throughput Screening (HTS) by Fluorescence Polarization (pH = 7.0): pH = 7.... -
Lysosomal acid glucosylceramidase IC50 = 12.9 nM 7.89 Enzyme Activity Assay (pH=7.0): The compounds in DMSO solution (0.5 μL/well) wer... -
Lysosomal acid glucosylceramidase IC50 = 13.9 nM 7.86 Inhibition of synthetic recombinant wild type GCase enzyme velaglucerase alfa (u... 27598312
Lysosomal acid glucosylceramidase IC50 = 13.9 nM 7.86 High Throughput Screening (HTS) by Fluorescence Polarization (pH = 5.0): pH = 5.... -
Lysosomal acid glucosylceramidase IC50 = 13.9 nM 7.86 Enzyme Activity Assay (pH=5.0): The compounds in DMSO solution (0.5 μL/well) wer... -

Literature References

PubMed DOI Target Context # Activities
27598312 10.1021/acs.jmedchem.6b00930 Lysosomal acid glucosylceramidase 4
27598312 10.1021/acs.jmedchem.6b00930 Alpha-galactosidase A 1
27598312 10.1021/acs.jmedchem.6b00930 Lysosomal alpha-glucosidase 1

Data from ChEMBL 36 via Core Engine