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Compound Detail

CHEMBL141329

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COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC1=CC(=O)c3ccccc31)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL141329
Phase Preclinical
Structure Type MOL
InChI Key UGGNOONTFRGJKI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

413.4
MW (Da)
3.17
ALogP
6
HBA
0
HBD
90.0
PSA (Ų)
0.75
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 C21H19NO6S
MW 413.45
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.01

Activity Summary

Ki 1 meas. best 10.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil elastase
CHEMBL248
 Ki 10.08 10.08 0.1 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.25 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil elastase Ki = 0.083 nM 10.08 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