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Compound Detail

CHEMBL142099

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COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC1=C(c3ccccc3)C(=O)OC1)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL142099
Phase Preclinical
Structure Type MOL
InChI Key BGWUSOLMGXQVKF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
2.91
ALogP
7
HBA
0
HBD
99.2
PSA (Ų)
0.63
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 C22H21NO7S
MW 443.48
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.11

Activity Summary

Ki 1 meas. best 10.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil elastase
CHEMBL248
 Ki 10.6 10.6 0.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.4833 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil elastase Ki = 0.025 nM 10.6 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
7473596 10.1021/jm00023a008 Homo sapiens 1

Data from ChEMBL 36 via Core Engine