Compound Detail

CHEMBL331213

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CCOC(=O)[C@@H]1C[C@@H](Oc2c(F)c(Oc3cccc(C4=NCCN4C)c3)nc(Oc3cc(C(=N)N)ccc3O)c2F)CN1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL331213
Phase	Preclinical
Structure Type	MOL
InChI Key	AOOVDEATYRPCIJ-MOPGFXCFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

596.6

MW (Da)

3.30

ALogP

HBA

HBD

164.6

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Coagulation factor X CHEMBL244	Ki	9.37	9.37	0.4	1
Prothrombin CHEMBL204	Ki	6.85	6.85	140.0	1
Serine protease 1 CHEMBL3769	Ki	6.48	6.48	330.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Coagulation factor X	Ki	=	0.43	nM	9.37	Inhibitory potency was measured against human coagulation factor X	9733480
Prothrombin	Ki	=	140.0	nM	6.85	Inhibitory potency was measured against human thrombin	9733480
Serine protease 1	Ki	=	330.0	nM	6.48	Inhibitory potency was measured against bovine trypsin.	9733480

PubMed	DOI	Target Context	# Activities
9733480	10.1021/jm980280h	Baboon	5
9733480	10.1021/jm980280h	Canis familiaris	3
9733480	10.1021/jm980280h	Cynomolgus monkey	3
9733480	10.1021/jm980280h	Coagulation factor X	1
9733480	10.1021/jm980280h	Prothrombin	1
9733480	10.1021/jm980280h	Serine protease 1	1
9733480	10.1021/jm980280h	ADMET	1

Data from ChEMBL 36 via Core Engine