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Compound Detail

CHEMBL115827

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COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)cccc1Cl)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL115827
Phase Preclinical
Structure Type MOL
InChI Key ZMRZBNXOVSLTAH-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names

Molecular Properties

458.3
MW (Da)
4.08
ALogP
6
HBA
0
HBD
90.0
PSA (Ų)
0.63
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 C19H17Cl2NO6S
MW 458.32
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.72

Activity Summary

Ki 2 meas. best 10.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil elastase
CHEMBL248
 Ki 10.64 10.64 0.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 2.333 hr Homo sapiens
T1/2 1.217 hr Homo sapiens
T1/2 2.333 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil elastase Ki = 0.023 nM 10.64 Potency of inhibition of human leukocyte elastase is expressed as apparent bindi... 7473596
Neutrophil elastase Ki = 0.023 nM 10.64 Ratio of Koff to that of Kon was determined on human leukocyte elastase(HLE) -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00030-W Neutrophil elastase 3
7473596 10.1021/jm00023a008 Homo sapiens 2
7473596 10.1021/jm00023a008 Neutrophil elastase 1
- 10.1016/0960-894X(95)00030-W ADMET 1

Data from ChEMBL 36 via Core Engine