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Compound Detail

CHEMBL11558

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CCOc1cc(OC)cc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL11558
Phase Preclinical
Structure Type MOL
InChI Key LQZZDTNFUXBHTE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

460.3
MW (Da)
3.36
ALogP
7
HBA
0
HBD
99.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15Cl2NO7S
MW 460.29
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.81

Activity Summary

Ki 1 meas. best 10.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil elastase
CHEMBL248
 Ki 10.31 10.31 0.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil elastase Ki = 0.049 nM 10.31 Inhibition of Human Leukocyte Elastase (HLE) as apparent binding constant (kreac... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(94)00466-S Neutrophil elastase 3

Data from ChEMBL 36 via Core Engine