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Compound Detail

CHEMBL3907904

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COc1cccc(OC)c1-c1cccc(C(CC(=O)O)c2ncc(C)s2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3907904
Phase Preclinical
Structure Type MOL
InChI Key SUIUYOOVEAPDAA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

383.5
MW (Da)
4.74
ALogP
5
HBA
1
HBD
68.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21NO4S
MW 383.47
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.17

Activity Summary

IC50 1 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysosomal protective protein
CHEMBL6115
 IC50 7.96 7.96 11.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysosomal protective protein IC50 = 11.0 nM 7.96 Inhibition Assay: Recombinant human cathepsin A (residues 29-480, with a C-termi... -

Data from ChEMBL 36 via Core Engine