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Compound Detail

CHEMBL345081

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Cc1cncc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCC#N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL345081
Phase Preclinical
Structure Type MOL
InChI Key VXTNGEVCOQBVKV-QFIPXVFZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
2.89
ALogP
4
HBA
2
HBD
94.9
PSA (Ų)
0.56
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 C25H24N4O2
MW 412.49
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.79

Activity Summary

IC50 1 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin B
CHEMBL4072
 IC50 6.19 6.19 652.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin B IC50 = 652.0 nM 6.19 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