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Compound Detail

CHEMBL4761275

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Nc1nc(-c2ccccn2)nn1C(=O)c1ccc(NC(=O)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4761275
Phase Preclinical
Structure Type MOL
InChI Key JZQYZQOGVYSKNL-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

384.4
MW (Da)
2.86
ALogP
7
HBA
2
HBD
115.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16N6O2
MW 384.40
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.63

Activity Summary

IC50 4 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor XII
CHEMBL2821
 IC50 6.96 6.9033 109.0 3
Prothrombin
CHEMBL204
 IC50 4.8 4.8 15700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor XII IC50 = 109.0 nM 6.96 Inhibition of human coagulation factor XIIA using Boc-Gln-Gly-Arg-AMC as fluorog... 33089691
Coagulation factor XII IC50 = 109.0 nM 6.96 Inhibition of human FXIIa (unknown origin) 38913497
Coagulation factor XII IC50 = 163.0 nM 6.79 Inhibition of FXIIa (unknown origin) using H-D-Pro-Phe-Arg-pNA as substrate incu... 38913497
Prothrombin IC50 = 15700.0 nM 4.8 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 8
38913497 10.1021/acs.jmedchem.4c00475 Coagulation factor XII 3
33089691 10.1021/acs.jmedchem.0c01635 Coagulation factor XII 3
33089691 10.1021/acs.jmedchem.0c01635 Unchecked 2
33089691 10.1021/acs.jmedchem.0c01635 Prothrombin 2
33089691 10.1021/acs.jmedchem.0c01635 Blood 2
38913497 10.1021/acs.jmedchem.4c00475 Plasma kallikrein 1
38913497 10.1021/acs.jmedchem.4c00475 Plasma 1
38913497 10.1021/acs.jmedchem.4c00475 No relevant target 1
38913497 10.1021/acs.jmedchem.4c00475 Tissue-type plasminogen activator 1
38913497 10.1021/acs.jmedchem.4c00475 Plasminogen 1
38913497 10.1021/acs.jmedchem.4c00475 Chymotrypsin 1
38913497 10.1021/acs.jmedchem.4c00475 Trypsin 1
38913497 10.1021/acs.jmedchem.4c00475 Coagulation factor X 1
38913497 10.1021/acs.jmedchem.4c00475 Coagulation factor XI 1
38913497 10.1021/acs.jmedchem.4c00475 Prothrombin 1
33089691 10.1021/acs.jmedchem.0c01635 Coagulation factor X 1
33089691 10.1021/acs.jmedchem.0c01635 CCF-STTG1 1
33089691 10.1021/acs.jmedchem.0c01635 HepG2 1
33089691 10.1021/acs.jmedchem.0c01635 Plasma 1

Data from ChEMBL 36 via Core Engine