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Compound Detail

CHEMBL406930

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COC(=O)CSC(=O)NNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL406930
Phase Preclinical
Structure Type MOL
InChI Key PTQYBNKZERUBHO-HNNXBMFYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
2.25
ALogP
7
HBA
4
HBD
138.6
PSA (Ų)
0.39
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 C20H26N4O6S
MW 450.52
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.66

Activity Summary

IC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Procathepsin L
CHEMBL3837
 IC50 6.7 6.7 201.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Procathepsin L IC50 = 201.0 nM 6.7 Inhibition of human cathepsin L 18499453

Literature References

PubMed DOI Target Context # Activities
18499453 10.1016/j.bmcl.2008.04.065 Procathepsin L 1

Data from ChEMBL 36 via Core Engine