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Compound Detail

CHEMBL415972

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CCNc1cnc(-c2cccs2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL415972
Phase Preclinical
Structure Type MOL
InChI Key JPCPBCLMBUCKBM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

430.4
MW (Da)
2.68
ALogP
7
HBA
2
HBD
93.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21F3N4O3S
MW 430.45
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.51

Activity Summary

Ki 1 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil elastase
CHEMBL248
 Ki 7.58 7.58 26.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil elastase Ki = 26.0 nM 7.58 In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synth... 7837246

Literature References

PubMed DOI Target Context # Activities
7837246 10.1021/jm00001a015 Cricetinae gen. sp. 3
7837246 10.1021/jm00001a015 Neutrophil elastase 1

Data from ChEMBL 36 via Core Engine