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Compound Detail

CHEMBL4850202

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NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(O)c3ccccc3)ccc2F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4850202
Phase Preclinical
Structure Type MOL
InChI Key SUGJHCONPCVXKJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

484.4
MW (Da)
4.82
ALogP
5
HBA
3
HBD
93.2
PSA (Ų)
0.34
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20F4N4O2
MW 484.45
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.39

Activity Summary

IC50 1 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasma kallikrein
CHEMBL2000
 IC50 6.15 6.15 710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasma kallikrein IC50 = 710.0 nM 6.15 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