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Compound Detail

CHEMBL5558878

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CC(C)N1CCN(c2ccc(C(=O)n3nc(-c4ccccn4)nc3N)c3c2OCCO3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5558878
Phase Preclinical
Structure Type MOL
InChI Key XVAWMHXVTPZRSI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

449.5
MW (Da)
1.91
ALogP
10
HBA
1
HBD
111.6
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27N7O3
MW 449.52
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.45

Activity Summary

IC50 1 meas. best 7.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor XII
CHEMBL2821
 IC50 7.29 7.29 51.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor XII IC50 = 51.0 nM 7.29 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 1

Data from ChEMBL 36 via Core Engine