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Compound Detail

CHEMBL423923

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CCc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCC#N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL423923
Phase Preclinical
Structure Type MOL
InChI Key JSLVJPJNFHMKGR-DEOSSOPVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

425.5
MW (Da)
3.75
ALogP
3
HBA
2
HBD
82.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27N3O2
MW 425.53
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.65

Activity Summary

IC50 1 meas. best 6.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin B
CHEMBL4072
 IC50 6.87 6.87 136.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin B IC50 = 136.0 nM 6.87 Inhibitory activity against recombinant human cathepsin B (cat B) expressed in b... 11741472

Literature References

PubMed DOI Target Context # Activities
11741472 10.1021/jm010206q Cathepsin B 1

Data from ChEMBL 36 via Core Engine