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Compound Detail

CHEMBL5558241

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Cc1cc(N2CCn3c(nnc3C(F)(F)F)[C@@H]2C)ncc1CNc1cccc2c(N)nccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5558241
Phase Preclinical
Structure Type MOL
InChI Key VQSLCEFIEDDAEK-AWEZNQCLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

468.5
MW (Da)
4.32
ALogP
8
HBA
2
HBD
97.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23F3N8
MW 468.49
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.24

Activity Summary

IC50 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor XII
CHEMBL2821
 IC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor XII IC50 = 10.0 nM 8.0 Inhibition of human FXIIa (unknown origin) 38913497

Literature References

PubMed DOI Target Context # Activities
38913497 10.1021/acs.jmedchem.4c00475 Coagulation factor XII 1

Data from ChEMBL 36 via Core Engine