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Compound Detail

CHEMBL272325

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CCc1ccccc1NC(=O)CSC(=O)NNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL272325
Phase Preclinical
Structure Type MOL
InChI Key RCQZTJSCGDDOOB-KRWDZBQOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
2.71
ALogP
5
HBA
5
HBD
129.1
PSA (Ų)
0.36
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 C22H25N5O3S
MW 439.54
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.87

Activity Summary

IC50 1 meas. best 6.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Procathepsin L
CHEMBL3837
 IC50 6.88 6.88 133.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Procathepsin L IC50 = 133.0 nM 6.88 Inhibition of cathepsin L 18060772

Literature References

PubMed DOI Target Context # Activities
18060772 10.1016/j.bmcl.2007.10.107 Procathepsin L 1

Data from ChEMBL 36 via Core Engine