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Compound Detail

CHEMBL4776259

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Nc1nc(-c2ccccn2)nn1C(=O)c1cccc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4776259
Phase Preclinical
Structure Type MOL
InChI Key JSYAAQWLHIRCII-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

315.3
MW (Da)
2.76
ALogP
6
HBA
1
HBD
86.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13N5O
MW 315.34
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -1.41

Activity Summary

IC50 5 meas. best 7.54
Ki 1 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor XII
CHEMBL2821
 IC50 7.54 7.5133 29.0 3
Coagulation factor XII
CHEMBL2821
 Ki 7.36 7.36 43.5 1
Prothrombin
CHEMBL204
 IC50 6.44 6.435 360.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.045 hr Homo sapiens
Tmax 0.1167 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor XII IC50 = 29.0 nM 7.54 Inhibition of human coagulation factor XIIA using Boc-Gln-Gly-Arg-AMC as fluorog... 33089691
Coagulation factor XII IC50 = 29.0 nM 7.54 Inhibition of human FXIIa using Boc-Gln-Gly-Arg-AMC as fluorogenic substrate by ... 38913497
Coagulation factor XII IC50 = 35.0 nM 7.46 Inhibition of FXIIa (unknown origin) using H-D-Pro-Phe-Arg-pNA as substrate incu... 38913497
Coagulation factor XII Ki = 43.5 nM 7.36 Binding affinity to FXIIa (unknown origin) assessed as inhibition constant using... 38913497
Prothrombin IC50 = 360.0 nM 6.44 Inhibition of thrombin (unknown origin) using H-D-Phe-Pip-Arg-pNA-2HCl as substr... 38913497
Prothrombin IC50 = 375.0 nM 6.43 Inhibition of human coagulation factor alpha-thrombin using Boc-Val-Pro-Arg-AMC ... 33089691

Literature References

PubMed DOI Target Context # Activities
38913497 10.1021/acs.jmedchem.4c00475 Unchecked 8
38913497 10.1021/acs.jmedchem.4c00475 Coagulation factor XII 7
33089691 10.1021/acs.jmedchem.0c01635 Plasma 5
33089691 10.1021/acs.jmedchem.0c01635 Coagulation factor XII 4
38913497 10.1021/acs.jmedchem.4c00475 Plasma 4
33089691 10.1021/acs.jmedchem.0c01635 Prothrombin 3
33089691 10.1021/acs.jmedchem.0c01635 Blood 3
33089691 10.1021/acs.jmedchem.0c01635 Unchecked 2
38913497 10.1021/acs.jmedchem.4c00475 RAW264.7 2
33089691 10.1021/acs.jmedchem.0c01635 HepG2 1
33089691 10.1021/acs.jmedchem.0c01635 Urokinase-type plasminogen activator 1
33089691 10.1021/acs.jmedchem.0c01635 Plasminogen 1
33089691 10.1021/acs.jmedchem.0c01635 Plasma kallikrein 1
33089691 10.1021/acs.jmedchem.0c01635 Monoglyceride lipase 1
33089691 10.1021/acs.jmedchem.0c01635 Fatty-acid amide hydrolase 1 1
33089691 10.1021/acs.jmedchem.0c01635 Coagulation factor X 1
33089691 10.1021/acs.jmedchem.0c01635 Coagulation factor XI 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 X 1

Data from ChEMBL 36 via Core Engine