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Compound Detail

CHEMBL5556274

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CC(C)N1CCN(c2ccc(C(=O)n3nc(-c4ccccn4)nc3N)c3ccccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5556274
Phase Preclinical
Structure Type MOL
InChI Key FVIOGCSRFRGENP-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

441.5
MW (Da)
3.29
ALogP
8
HBA
1
HBD
93.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27N7O
MW 441.54
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.51

Activity Summary

IC50 2 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor XII
CHEMBL2821
 IC50 7.43 7.43 37.0 1
Prothrombin
CHEMBL204
 IC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor XII IC50 = 37.0 nM 7.43 Inhibition of FXIIa (unknown origin) using H-D-Pro-Phe-Arg-pNA as substrate incu... 38913497
Prothrombin IC50 = 20000.0 nM 4.7 Inhibition of thrombin (unknown origin) using H-D-Phe-Pip-Arg-pNA-2HCl as substr... 38913497

Literature References

PubMed DOI Target Context # Activities
38913497 10.1021/acs.jmedchem.4c00475 Unchecked 9
38913497 10.1021/acs.jmedchem.4c00475 Plasma 8
38913497 10.1021/acs.jmedchem.4c00475 Mus musculus 8
38913497 10.1021/acs.jmedchem.4c00475 RAW264.7 5
38913497 10.1021/acs.jmedchem.4c00475 No relevant target 4
38913497 10.1021/acs.jmedchem.4c00475 Coagulation factor XII 1
38913497 10.1021/acs.jmedchem.4c00475 Prothrombin 1
38913497 10.1021/acs.jmedchem.4c00475 Plasma kallikrein 1
38913497 10.1021/acs.jmedchem.4c00475 Coagulation factor XI 1
38913497 10.1021/acs.jmedchem.4c00475 Coagulation factor X 1
38913497 10.1021/acs.jmedchem.4c00475 Trypsin 1
38913497 10.1021/acs.jmedchem.4c00475 Chymotrypsin 1
38913497 10.1021/acs.jmedchem.4c00475 Plasminogen 1
38913497 10.1021/acs.jmedchem.4c00475 Tissue-type plasminogen activator 1

Data from ChEMBL 36 via Core Engine