Compound Detail

CHEMBL341979

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N=C(N)c1ccc2c(c1)C(CC(=O)Nc1ccc(-c3ccccc3S(N)(=O)=O)cc1)CN2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL341979
Phase	Preclinical
Structure Type	MOL
InChI Key	SHPSDWKABJXDEI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

449.5

MW (Da)

2.82

ALogP

HBA

HBD

151.2

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 9.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Coagulation factor X CHEMBL244	Ki	9.15	8.215	0.7	2
Serine protease 1 CHEMBL209	Ki	6.85	6.625	140.0	2
Prothrombin CHEMBL204	Ki	5.82	5.295	1500.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Coagulation factor X	Ki	=	0.71	nM	9.15	Binding affinity against human coagulation factor X	11087565
Coagulation factor X	Ki	=	52.0	nM	7.28	Binding affinity against human coagulation factor X	11087565
Serine protease 1	Ki	=	140.0	nM	6.85	Binding affinity against human trypsin	11087565
Serine protease 1	Ki	=	400.0	nM	6.4	Binding affinity against human trypsin	11087565
Prothrombin	Ki	=	1500.0	nM	5.82	Binding affinity against human thrombin	11087565
Prothrombin	Ki	=	17000.0	nM	4.77	Binding affinity against human thrombin	11087565

PubMed	DOI	Target Context	# Activities
11087565	10.1021/jm000113t	Coagulation factor X	2
11087565	10.1021/jm000113t	Prothrombin	2
11087565	10.1021/jm000113t	Serine protease 1	2

Data from ChEMBL 36 via Core Engine