Compound Detail

CHEMBL433501

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N=C(N)c1ccc2[nH]c(-c3ccccc3O)nc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL433501
Phase	Preclinical
Structure Type	MOL
InChI Key	URJKRCBBKTXOHS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

252.3

MW (Da)

2.22

ALogP

HBA

HBD

98.8

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C14H12N4O
MW	252.28
Aromatic Rings	3
Heavy Atoms	19
NP-Likeness	-0.60

Activity Summary

Ki 13 meas. best 5.26

IC50 1 meas.

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Urokinase-type plasminogen activator CHEMBL3286	Ki	5.26	5.26	5500.0	3
Coagulation factor X CHEMBL244	Ki	4.85	4.85	14000.0	1
Coagulation factor X CHEMBL3656	Ki	4.85	4.85	14000.0	1
Serine protease 1 CHEMBL209	Ki	4.64	4.64	23000.0	1
Trypsin CHEMBL2095204	Ki	4.64	4.64	23000.0	1
Serine protease hepsin CHEMBL2079849	Ki	4.4	4.4	40000.0	1
Plasminogen CHEMBL1801	Ki	4.34	4.34	46000.0	2
Prothrombin CHEMBL204	Ki	4.26	4.26	55000.0	2
Tissue-type plasminogen activator CHEMBL1873	Ki	4.12	4.12	75000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Urokinase-type plasminogen activator	Ki	=	5500.0	nM	5.26	ComInhibition of Human Serine Protease Urokinase Plasminogen Activator (u-PA).	11495587
Urokinase-type plasminogen activator	Ki	=	5500.0	nM	5.26	Inhibition of urokinase-type plasminogen activator (microPa)	12113833
Urokinase-type plasminogen activator	Ki	=	5500.0	nM	5.26	Inhibition of human uPA by fluorescence based assay using L-PyroGlu-Gly-Arg-pNA....	26421993
Coagulation factor X	Ki	=	14000.0	nM	4.85	Binding affinity against human coagulation factor X	11495587
Coagulation factor X	Ki	=	14000.0	nM	4.85	Inhibition of bovine factor 10a by fluorescence based assay using CH3OCO-D-CHA-G...	26421993
Serine protease 1	Ki	=	23000.0	nM	4.64	Inhibition of Human Serine Protease Trypsin.	11495587
Trypsin	Ki	=	23000.0	nM	4.64	Inhibition of human trypsin by fluorescence based assay using 25 uM Boc-Gln-Ala-...	26421993
Serine protease hepsin	Ki	=	40000.0	nM	4.4	Inhibition of human recombinant hepsin by fluorescence based assay using 65 uM B...	26421993
Plasminogen	Ki	=	46000.0	nM	4.34	Inhibition of Human Serine Protease Plasmin.	11495587
Plasminogen	Ki	=	46000.0	nM	4.34	Inhibition of human plasmin by fluorescence based assay using pyroGlu-Phe-Lys-pN...	26421993
Prothrombin	Ki	=	55000.0	nM	4.26	Inhibition of Human Serine Protease Thrombin.	11495587
Prothrombin	Ki	=	55000.0	nM	4.26	Inhibition of human thrombin by fluorescence based assay using 100 uM Boc-Gln-Al...	26421993
Tissue-type plasminogen activator	Ki	=	75000.0	nM	4.12	Inhibition of Human Serine Protease tissue type Plasminogen Activator (t-PA).	11495587

Literature References

PubMed	DOI	Target Context	# Activities
11495587	10.1021/jm0100638	Urokinase-type plasminogen activator	1
11495587	10.1021/jm0100638	Tissue-type plasminogen activator	1
11495587	10.1021/jm0100638	Coagulation factor X	1
11495587	10.1021/jm0100638	Prothrombin	1
11495587	10.1021/jm0100638	Plasminogen	1
11495587	10.1021/jm0100638	Serine protease 1	1
12113833	10.1016/s0960-894x(02)00312-8	Urokinase-type plasminogen activator	1
11412977	10.1016/s0960-894x(01)00024-5	KinA/Spo0F (sporulation kinase A/sporulation initiation phosphotransferase F)	1
26421993	10.1016/j.bmcl.2015.09.042	Serine protease hepsin	1
26421993	10.1016/j.bmcl.2015.09.042	Urokinase-type plasminogen activator	1
26421993	10.1016/j.bmcl.2015.09.042	Coagulation factor X	1
26421993	10.1016/j.bmcl.2015.09.042	Prothrombin	1
26421993	10.1016/j.bmcl.2015.09.042	Plasminogen	1
26421993	10.1016/j.bmcl.2015.09.042	Trypsin	1

Data from ChEMBL 36 via Core Engine