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Compound Detail

CHEMBL343599

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

Basic Information

ChEMBL ID CHEMBL343599
Phase Preclinical
Structure Type MOL
InChI Key KGKVBHYSHDBTAS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
1.38
ALogP
7
HBA
0
HBD
99.2
PSA (Ų)
0.72
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 C16H17NO7S
MW 367.38
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 0.18

Activity Summary

Ki 1 meas. best 10.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil elastase
CHEMBL248
 Ki 10.28 10.28 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 = 0.052 nM 10.28 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