Compound Detail

CHEMBL21052

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Cc1cc(C(=O)Nc2ccc(C3=NCCN3C)cc2F)n(-c2cc3ccccc3cc2F)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL21052
Phase	Preclinical
Structure Type	MOL
InChI Key	XBCIKUZXKQMGHW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

445.5

MW (Da)

4.56

ALogP

HBA

HBD

62.5

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 1 meas. best 7.75

Ki 1 meas. best 8.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Coagulation factor X CHEMBL244	Ki	8.1	8.1	8.0	1
Coagulation factor X CHEMBL244	IC50	7.75	7.75	18.0	1

Parameter	Value	Units	Species
CL	49.3	mL.min-1.kg-1	Rattus norvegicus
F	43.9	%	Rattus norvegicus
T1/2	1.8	hr	Rattus norvegicus
Vd	7.6	L.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Coagulation factor X	Ki	=	8.0	nM	8.1	Binding affinity for human Coagulation factor X	14980671
Coagulation factor X	IC50	=	18.0	nM	7.75	In vitro inhibitory activity against human coagulation factor X	14980671

PubMed	DOI	Target Context	# Activities
14980671	10.1016/j.bmcl.2003.12.054	Rattus norvegicus	4
14980671	10.1016/j.bmcl.2003.12.054	Coagulation factor X	2
14980671	10.1016/j.bmcl.2003.12.054	ADMET	1
14980671	10.1016/j.bmcl.2003.12.054	Prothrombin	1
14980671	10.1016/j.bmcl.2003.12.054	Serine protease 1	1
14980671	10.1016/j.bmcl.2003.12.054	Tissue-type plasminogen activator	1
14980671	10.1016/j.bmcl.2003.12.054	Vitamin K-dependent protein C	1
14980671	10.1016/j.bmcl.2003.12.054	Plasminogen	1
14980671	10.1016/j.bmcl.2003.12.054	Kallikrein-1	1

Data from ChEMBL 36 via Core Engine