Compound Detail

CHEMBL488110

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=C1OC[C@@H](O)[C@H]([C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)O[C@H]2[C@H]4O)OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL488110
Phase	Preclinical
Structure Type	MOL
InChI Key	CHBITXAMNKHJCR-VGYCLGPVSA-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 7.58

Ki 2 meas. best 6.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prothrombin CHEMBL4471	IC50	7.58	7.15	26.0	2
Coagulation factor X CHEMBL244	IC50	6.55	6.55	280.0	1
Coagulation factor X CHEMBL244	Ki	6.16	6.16	690.0	1
Prothrombin CHEMBL4471	Ki	6.08	6.08	830.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prothrombin	IC50	=	26.0	nM	7.58	Inhibition of bovine thrombin-catalyzed hydrolysis of fibrinogen	9834152
Prothrombin	IC50	=	190.0	nM	6.72	Inhibition of bovine thrombin-catalyzed hydrolysis of S-2238	9834152
Coagulation factor X	IC50	=	280.0	nM	6.55	Inhibition of human factor 10a-catalyzed hydrolysis of S-2222	9834152
Coagulation factor X	Ki	=	690.0	nM	6.16	Inhibition of human factor 10a	9834152
Prothrombin	Ki	=	830.0	nM	6.08	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