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Compound Detail

CHEMBL5556555

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Cc1cc(C(=O)n2nc(-c3ccccn3)nc2N)ccc1N1CCN(C(C)C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5556555
Phase Preclinical
Structure Type MOL
InChI Key HVGNHMUEHFRMDZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
2.45
ALogP
8
HBA
1
HBD
93.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27N7O
MW 405.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.85

Activity Summary

IC50 1 meas. best 7.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor XII
CHEMBL2821
 IC50 7.32 7.32 48.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor XII IC50 = 48.0 nM 7.32 Inhibition of FXIIa (unknown origin) using H-D-Pro-Phe-Arg-pNA as substrate incu... 38913497

Literature References

PubMed DOI Target Context # Activities
38913497 10.1021/acs.jmedchem.4c00475 Coagulation factor XII 2
38913497 10.1021/acs.jmedchem.4c00475 RAW264.7 2

Data from ChEMBL 36 via Core Engine