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Compound Detail

CHEMBL3939100

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c1ccc(-c2nc(NC3Cc4ccccc4C3)c3ccccc3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3939100
Phase Preclinical
Structure Type MOL
InChI Key DCLFPHIXBNDNBF-UHFFFAOYSA-N
1
Targets
10
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
4.88
ALogP
3
HBA
1
HBD
37.8
PSA (Ų)
0.58
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 C23H19N3
MW 337.43
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.03

Activity Summary

IC50 10 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysosomal acid glucosylceramidase
CHEMBL2179
 IC50 8.19 8.079 6.5 10

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysosomal acid glucosylceramidase IC50 = 6.5 nM 8.19 Inhibition of synthetic recombinant wild type GCase enzyme velaglucerase alfa (u... 27598312
Lysosomal acid glucosylceramidase IC50 = 6.5 nM 8.19 High Throughput Screening (HTS) by Fluorescence Polarization (pH = 7.2): The enz... -
Lysosomal acid glucosylceramidase IC50 = 6.5 nM 8.19 High Throughput Screening (HTS) by Fluorescence Polarization (pH = 5.9): pH = 5.... -
Lysosomal acid glucosylceramidase IC50 = 6.5 nM 8.19 Enzyme Activity Assay (pH=5.9): The compounds in DMSO solution (0.5 μL/well) wer... -
Lysosomal acid glucosylceramidase IC50 = 9.4 nM 8.03 Inhibition of synthetic recombinant wild type GCase enzyme velaglucerase alfa (u... 27598312
Lysosomal acid glucosylceramidase IC50 = 9.4 nM 8.03 High Throughput Screening (HTS) by Fluorescence Polarization (pH = 7.0): pH = 7.... -
Lysosomal acid glucosylceramidase IC50 = 9.4 nM 8.03 Enzyme Activity Assay (pH=7.0): The compounds in DMSO solution (0.5 μL/well) wer... -
Lysosomal acid glucosylceramidase IC50 = 10.5 nM 7.98 Inhibition of synthetic recombinant wild type GCase enzyme velaglucerase alfa (u... 27598312
Lysosomal acid glucosylceramidase IC50 = 10.5 nM 7.98 High Throughput Screening (HTS) by Fluorescence Polarization (pH = 5.0): pH = 5.... -
Lysosomal acid glucosylceramidase IC50 = 10.5 nM 7.98 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