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Compound Detail

CHEMBL2171402

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COc1cn(-c2ccccc2)nc1C(=O)N[C@@H](CC(=O)O)c1ccccc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2171402
Phase Preclinical
Structure Type MOL
InChI Key AFWPMJBLCXDAFL-KRWDZBQOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

379.4
MW (Da)
3.14
ALogP
5
HBA
2
HBD
93.5
PSA (Ų)
0.66
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 C21H21N3O4
MW 379.42
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.39

Activity Summary

IC50 1 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysosomal protective protein
CHEMBL6115
 IC50 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysosomal protective protein IC50 = 100.0 nM 7.0 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