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Compound Detail

CHEMBL90730

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CC(C)(C)c1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL90730
Phase Preclinical
Structure Type MOL
InChI Key BVLQJXMZYHTYNI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

442.3
MW (Da)
4.25
ALogP
5
HBA
0
HBD
80.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17Cl2NO5S
MW 442.32
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.98

Activity Summary

Ki 1 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil elastase
CHEMBL248
 Ki 7.58 7.58 26.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil elastase Ki = 26.0 nM 7.58 In vitro inhibition constant of human leukocyte elastase. 8064791

Literature References

PubMed DOI Target Context # Activities
8064791 10.1021/jm00043a001 Neutrophil elastase 2

Data from ChEMBL 36 via Core Engine