Compound Detail

CHEMBL509562

CASUARIIN

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ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL509562
Name	CASUARIIN
Phase	Preclinical
Structure Type	MOL
InChI Key	CHBITXAMNKHJCR-JNUHSSLSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

784.5

MW (Da)

0.36

ALogP

HBA

HBD

388.4

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 7.23

Ki 2 meas. best 6.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prothrombin CHEMBL4471	IC50	7.23	6.89	59.0	2
Coagulation factor X CHEMBL244	Ki	6.35	6.35	450.0	1
Coagulation factor X CHEMBL244	IC50	6.14	6.14	720.0	1
Prothrombin CHEMBL4471	Ki	6.01	6.01	980.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prothrombin	IC50	=	59.0	nM	7.23	Inhibition of bovine thrombin-catalyzed hydrolysis of fibrinogen	9834152
Prothrombin	IC50	=	280.0	nM	6.55	Inhibition of bovine thrombin-catalyzed hydrolysis of S-2238	9834152
Coagulation factor X	Ki	=	450.0	nM	6.35	Inhibition of human factor 10a	9834152
Coagulation factor X	IC50	=	720.0	nM	6.14	Inhibition of human factor 10a-catalyzed hydrolysis of S-2222	9834152
Prothrombin	Ki	=	980.0	nM	6.01	Inhibition of bovine thrombin by Lineweaver-Burke plot analysis	9834152

PubMed	DOI	Target Context	# Activities
9834152	10.1021/np9801458	Plasma	6
9834152	10.1021/np9801458	Prothrombin	3
9834152	10.1021/np9801458	Coagulation factor X	2
9834152	10.1021/np9801458	Unchecked	1

Data from ChEMBL 36 via Core Engine