Compound Detail

CHEMBL20918

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Cc1cc(C(=O)Nc2ccc(C(=N)N(C)C)cc2F)n(-c2ccc3cc(Cl)ccc3c2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL20918
Phase	Preclinical
Structure Type	MOL
InChI Key	MMSOCXBFSNEWLT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

449.9

MW (Da)

5.27

ALogP

HBA

HBD

74.0

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 1 meas. best 8.3

Ki 1 meas. best 9.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Coagulation factor X CHEMBL244	Ki	9.15	9.15	0.7	1
Coagulation factor X CHEMBL244	IC50	8.3	8.3	5.0	1

Parameter	Value	Units	Species
CL	55.9	mL.min-1.kg-1	Rattus norvegicus
F	13.8	%	Rattus norvegicus
T1/2	18.0	hr	Rattus norvegicus
Vd	82.5	L.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Coagulation factor X	Ki	=	0.7	nM	9.15	Binding affinity for human Coagulation factor X	14980671
Coagulation factor X	IC50	=	5.0	nM	8.3	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	Oryctolagus cuniculus	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