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Compound Detail

CHEMBL111770

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CC(C)c1cccc2c1C(=O)N(COc1cccc(C(=O)N3CCN(C)CC3)c1)S2(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL111770
Phase Preclinical
Structure Type MOL
InChI Key GTKYZRHLYHNELE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

457.6
MW (Da)
2.38
ALogP
6
HBA
0
HBD
87.2
PSA (Ų)
0.69
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 C23H27N3O5S
MW 457.55
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.27

Activity Summary

Ki 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil elastase
CHEMBL248
 Ki 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil elastase Ki = 10.0 nM 8.0 Binding affinity for human leukocyte elastase (HLE); Kreact/Kinact -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00028-R Neutrophil elastase 2

Data from ChEMBL 36 via Core Engine