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Compound Detail

CHEMBL142579

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COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1nc3ccccn3c(=O)c1Br)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL142579
Phase Preclinical
Structure Type MOL
InChI Key NJDFQRWPQDFKNR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

508.4
MW (Da)
2.77
ALogP
8
HBA
0
HBD
107.3
PSA (Ų)
0.52
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18BrN3O6S
MW 508.35
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.12

Activity Summary

Ki 1 meas. best 10.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil elastase
CHEMBL248
 Ki 10.24 10.24 0.1 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 2.067 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil elastase Ki = 0.058 nM 10.24 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