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Compound Detail

CHEMBL421162

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O=C(OCN1C(=O)c2c(-c3ccccc3)cccc2S1(=O)=O)c1c(Cl)cccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL421162
Phase Preclinical
Structure Type MOL
InChI Key BTUHXZPSAJIQGL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

462.3
MW (Da)
4.62
ALogP
5
HBA
0
HBD
80.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H13Cl2NO5S
MW 462.31
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.85

Activity Summary

Ki 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil elastase
CHEMBL248
 Ki 9.0 9.0 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil elastase Ki = 1.0 nM 9.0 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