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Compound Detail

CHEMBL139132

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N#CCNC(=O)[C@H](Cc1cccc(I)c1)NC(=O)C(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL139132
Phase Preclinical
Structure Type MOL
InChI Key NXANOXJKXHSANJ-QFIPXVFZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

523.4
MW (Da)
3.79
ALogP
3
HBA
2
HBD
82.0
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22IN3O2
MW 523.37
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.87

Activity Summary

IC50 1 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin B
CHEMBL4072
 IC50 6.92 6.92 121.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin B IC50 = 121.0 nM 6.92 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