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Compound Detail

CHEMBL4582255

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Cc1ccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCC#N)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4582255
Phase Preclinical
Structure Type MOL
InChI Key LXWRIYXQTGLHBN-DEOSSOPVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

425.5
MW (Da)
3.80
ALogP
3
HBA
2
HBD
82.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
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 -0.76

Activity Summary

IC50 1 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin B
CHEMBL4072
 IC50 7.92 7.92 11.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin B IC50 = 11.9 nM 7.92 Inhibition of recombinant human cathepsin B expressed in baculovirus expression ... 30473362

Literature References

PubMed DOI Target Context # Activities
30473362 10.1016/j.bmc.2018.10.017 Cathepsin B 1

Data from ChEMBL 36 via Core Engine