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Compound Detail

CHEMBL139568

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COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(=O)n(C)c3ccccc13)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL139568
Phase Preclinical
Structure Type MOL
InChI Key MQAMJBWHBAKNTI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
2.85
ALogP
7
HBA
0
HBD
94.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N2O6S
MW 442.49
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.52

Activity Summary

Ki 1 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil elastase
CHEMBL248
 Ki 9.3 9.3 0.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil elastase Ki = 0.5 nM 9.3 Potency of inhibition of human leukocyte elastase is expressed as apparent bindi... 7473596

Literature References

PubMed DOI Target Context # Activities
7473596 10.1021/jm00023a008 Neutrophil elastase 1

Data from ChEMBL 36 via Core Engine