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Compound Detail

CHEMBL112410

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CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(N)=O)c1=O)C(=O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL112410
Phase Preclinical
Structure Type MOL
InChI Key DFKVKZJKBHMSEF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

438.4
MW (Da)
2.28
ALogP
5
HBA
3
HBD
123.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21F3N4O4
MW 438.41
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.07

Activity Summary

Ki 1 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil elastase
CHEMBL248
 Ki 7.37 7.37 43.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil elastase Ki = 43.0 nM 7.37 Binding affinity against human leukocyte elastase (HLE) enzyme 7932559

Literature References

PubMed DOI Target Context # Activities
7932559 10.1021/jm00046a016 No relevant target 2
7932559 10.1021/jm00046a016 Cricetinae gen. sp. 2
7932559 10.1021/jm00046a016 Neutrophil elastase 1

Data from ChEMBL 36 via Core Engine