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Compound Detail

CHEMBL558044

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CN(C)C(=O)CSc1nnc([C@@H](N)Cc2c[nH]c3ccccc23)o1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL558044
Phase Preclinical
Structure Type MOL
InChI Key LXJVQDBDORPBIC-YDALLXLXSA-N
Parent Compound CHEMBL1196760
Active Moiety CHEMBL1196760
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
1.97
ALogP
6
HBA
2
HBD
101.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20ClN5O2S
MW 381.89
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.52

Activity Summary

IC50 1 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Procathepsin L
CHEMBL3837
 IC50 6.77 6.77 170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Procathepsin L IC50 = 170.0 nM 6.77 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