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Compound Detail

CHEMBL4848716

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NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4848716
Phase Preclinical
Structure Type MOL
InChI Key YIZFXDITRHVCFH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

436.4
MW (Da)
5.27
ALogP
4
HBA
2
HBD
72.9
PSA (Ų)
0.45
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H19F3N4O
MW 436.44
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.47

Activity Summary

IC50 1 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasma kallikrein
CHEMBL2000
 IC50 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasma kallikrein IC50 = 2900.0 nM 5.54 Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as... 34436898

Literature References

PubMed DOI Target Context # Activities
34436898 10.1021/acs.jmedchem.1c00511 Plasma kallikrein 1

Data from ChEMBL 36 via Core Engine