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Compound Detail

CHEMBL3921654

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COc1cc(C)cc(OC)c1-c1cccc(C(CC(=O)O)c2ncc(C)s2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3921654
Phase Preclinical
Structure Type MOL
InChI Key BHWHSCSEQBYTGG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
5.05
ALogP
5
HBA
1
HBD
68.7
PSA (Ų)
0.60
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23NO4S
MW 397.50
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.15

Activity Summary

IC50 1 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysosomal protective protein
CHEMBL6115
 IC50 7.36 7.36 44.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysosomal protective protein IC50 = 44.0 nM 7.36 Inhibition Assay: Recombinant human cathepsin A (residues 29-480, with a C-termi... -

Data from ChEMBL 36 via Core Engine