Compound Detail

CHEMBL4638245

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COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)=CC1=O)c1cc-2ccn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4638245
Phase	Preclinical
Structure Type	MOL
InChI Key	AXXYATYQRMPQSN-QUGAMOGWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

595.0

MW (Da)

6.97

ALogP

HBA

HBD

100.6

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 9.59

EC50 1 meas. best 6.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Coagulation factor XI CHEMBL2820	Ki	9.59	9.59	0.3	2
Vitamin K-dependent protein C CHEMBL4444	Ki	8.72	8.72	1.9	1
Chymotrypsin CHEMBL4523987	Ki	7.7	7.7	20.0	1
Oryctolagus cuniculus CHEMBL374	EC50	6.43	6.43	375.0	1
Coagulation factor XII CHEMBL2821	Ki	5.89	5.89	1300.0	1
Coagulation factor VII CHEMBL3991	Ki	5.62	5.62	2400.0	1
Tissue-type plasminogen activator CHEMBL1873	Ki	5.39	5.39	4100.0	1

Parameter	Value	Units	Species
Fu	0.007	-	Homo sapiens
Fu	0.007	-	Rattus norvegicus
T1/2	1.0	hr	Rattus norvegicus
T1/2	1.117	hr	Canis lupus familiaris
T1/2	1.183	hr	Macaca fascicularis
T1/2	1.717	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Coagulation factor XI	Ki	=	0.26	nM	9.59	Inhibition of human factor11a using pyro-Glu-Pro-Arg-pNA(para-nitroaniline) subs...	32456431
Coagulation factor XI	Ki	=	0.26	nM	9.59	Binding affinity to human coagulation factor 11a using L-Pyroglutamyl-L-prolyl-L...	34494428
Vitamin K-dependent protein C	Ki	=	1.9	nM	8.72	Inhibition of human activated protein C using pyro-Glu-Pro-Arg-pNA(para-nitroani...	32456431
Chymotrypsin	Ki	=	20.0	nM	7.7	Inhibition of human chymotrypsin by spectrophotometry	32456431
Oryctolagus cuniculus	EC50	=	375.0	nM	6.43	Antithrombotic activity in New Zealand White rabbit model of electrically-induce...	34494428
Coagulation factor XII	Ki	=	1300.0	nM	5.89	Inhibition of human factor-12a using H-(D)-CHT-Gly-ArgpNA substrate by spectroph...	32456431
Coagulation factor VII	Ki	=	2400.0	nM	5.62	Inhibition of human factor-7a using H-(D)-Ile-Pro-Arg-pNA substrate by spectroph...	32456431
Tissue-type plasminogen activator	Ki	=	4100.0	nM	5.39	Inhibition of human tissue-type plasminogen activator using methyl-sulfonyl-D-cy...	32456431

PubMed	DOI	Target Context	# Activities
32456431	10.1021/acs.jmedchem.0c00464	ADMET	4
34494428	10.1021/acs.jmedchem.1c00613	No relevant target	2
32456431	10.1021/acs.jmedchem.0c00464	Coagulation factor VII	2
34494428	10.1021/acs.jmedchem.1c00613	ADMET	2
32456431	10.1021/acs.jmedchem.0c00464	Unchecked	2
32456431	10.1021/acs.jmedchem.0c00464	Tissue-type plasminogen activator	2
32456431	10.1021/acs.jmedchem.0c00464	Plasminogen	1
34494428	10.1021/acs.jmedchem.1c00613	Oryctolagus cuniculus	1
34494428	10.1021/acs.jmedchem.1c00613	Coagulation factor XI	1
32456431	10.1021/acs.jmedchem.0c00464	Kallikrein-1	1
32456431	10.1021/acs.jmedchem.0c00464	Chymotrypsin	1
32456431	10.1021/acs.jmedchem.0c00464	Urokinase-type plasminogen activator	1
32456431	10.1021/acs.jmedchem.0c00464	Vitamin K-dependent protein C	1
32456431	10.1021/acs.jmedchem.0c00464	Plasma kallikrein	1
32456431	10.1021/acs.jmedchem.0c00464	Prothrombin	1
32456431	10.1021/acs.jmedchem.0c00464	Coagulation factor XII	1
32456431	10.1021/acs.jmedchem.0c00464	Coagulation factor X	1
32456431	10.1021/acs.jmedchem.0c00464	No relevant target	1
32456431	10.1021/acs.jmedchem.0c00464	Plasma	1
32456431	10.1021/acs.jmedchem.0c00464	Coagulation factor XI	1

Data from ChEMBL 36 via Core Engine