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Compound Detail

CHEMBL111174

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CC(C)c1cccc2c1C(=O)N(COc1ccc(S(=O)(=O)N3CCOCC3)cc1)S2(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL111174
Phase Preclinical
Structure Type MOL
InChI Key CLYBWDZBWSWXNK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

480.6
MW (Da)
2.01
ALogP
7
HBA
0
HBD
110.3
PSA (Ų)
0.62
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 C21H24N2O7S2
MW 480.56
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.55

Activity Summary

Ki 1 meas. best 7.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil elastase
CHEMBL248
 Ki 7.87 7.87 13.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil elastase Ki = 13.6 nM 7.87 Binding affinity for human leukocyte elastase (HLE); Kreact/Kinact -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00028-R Neutrophil elastase 2

Data from ChEMBL 36 via Core Engine