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Compound Detail

CHEMBL3145350

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O=C(O)CC(NC(=O)c1cc(=O)n(-c2ccccc2)[nH]1)c1ccc(Oc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3145350
Phase Preclinical
Structure Type MOL
InChI Key WCERXIPSPJLCLF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
3.90
ALogP
5
HBA
3
HBD
113.4
PSA (Ų)
0.38
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 C25H21N3O5
MW 443.46
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.66

Activity Summary

IC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysosomal protective protein
CHEMBL6115
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysosomal protective protein IC50 = 200.0 nM 6.7 Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculo... 22861813

Literature References

PubMed DOI Target Context # Activities
22861813 10.1021/jm300663n Lysosomal protective protein 1

Data from ChEMBL 36 via Core Engine