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Compound Detail

CHEMBL342725

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CCC(C)c1cccc2c1C(=O)N(COc1nc3ccccn3c(=O)c1Cl)S2(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL342725
Phase Preclinical
Structure Type MOL
InChI Key YIRKXGOOGNYHGW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

447.9
MW (Da)
3.04
ALogP
7
HBA
0
HBD
98.0
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 C20H18ClN3O5S
MW 447.90
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.45

Activity Summary

Ki 1 meas. best 9.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil elastase
CHEMBL248
 Ki 9.14 9.14 0.7 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 3.833 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil elastase Ki = 0.72 nM 9.14 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 2
7473596 10.1021/jm00023a008 Homo sapiens 1

Data from ChEMBL 36 via Core Engine