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Compound Detail

CHEMBL3980117

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COc1cc(CO)cc(OC)c1-c1cc(F)cc(C(CC(=O)O)c2ncco2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3980117
Phase Preclinical
Structure Type MOL
InChI Key HZWWMBPSBWSSBN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

401.4
MW (Da)
3.60
ALogP
6
HBA
2
HBD
102.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20FNO6
MW 401.39
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.10

Activity Summary

IC50 1 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysosomal protective protein
CHEMBL6115
 IC50 7.85 7.85 14.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysosomal protective protein IC50 = 14.0 nM 7.85 Inhibition Assay: Recombinant human cathepsin A (residues 29-480, with a C-termi... -

Data from ChEMBL 36 via Core Engine