Compound Detail

CHEMBL270437

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CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL270437
Phase	Preclinical
Structure Type	BOTH
InChI Key	QRBIRSCLEVEODD-BDTNDASRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

549.7

MW (Da)

1.84

ALogP

HBA

HBD

155.8

PSA (Å²)

0.12

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 9 meas. best 9.74

IC50 6 meas. best 7.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prothrombin CHEMBL204	Ki	9.74	9.712	0.2	5
Serine protease 1 CHEMBL3769	Ki	8.51	8.51	3.1	2
Unchecked CHEMBL612545	Ki	8.51	8.35	3.1	2
Prothrombin CHEMBL204	IC50	7.64	7.56	23.0	3
Serine protease 1 CHEMBL3769	IC50	7.52	7.52	30.0	1
Platelet CHEMBL4296519	IC50	7.52	7.52	30.0	1
Homo sapiens CHEMBL372	IC50	7.5	7.5	32.0	1

Parameter	Value	Units	Species
F	1.0	%	Eutheria

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prothrombin	Ki	=	0.18	nM	9.74	Inhibition constant against human alpha thrombin	15771442
Prothrombin	Ki	=	0.19	nM	9.72	Inhibition of human alpha-thrombin.	8759623
Prothrombin	Ki	=	0.2	nM	9.7	Binding affinity to human thrombin	14761180
Prothrombin	Ki	=	0.2	nM	9.7	Binding affinity determined against human alpha thrombin	15771442
Prothrombin	Ki	=	0.2	nM	9.7	Inhibition of human alpha-thrombin	18053726
Serine protease 1	Ki	=	3.1	nM	8.51	Inhibition of bovine trypsin	8759623
Serine protease 1	Ki	=	3.1	nM	8.51	Binding affinity against bovine trypsin	15771442
Unchecked	Ki	=	3.1	nM	8.51	Inhibition of bovine trypsin	18053726
Unchecked	Ki	=	6.5	nM	8.19	Inhibition of human beta-tryptase	18053726
Prothrombin	IC50	=	23.0	nM	7.64	Inhibitory activity against thrombin induced platelet aggregation	8759623
Prothrombin	IC50	=	29.0	nM	7.54	Inhibitory concentration against human alpha thrombin	15771442
Serine protease 1	IC50	=	30.0	nM	7.52	Inhibitory concentration against bovine trypsin	15771442
Platelet	IC50	=	30.0	nM	7.52	Antithrombotic activity assessed as inhibition of alpha-thrombin-induced human p...	18053726
Prothrombin	IC50	=	32.0	nM	7.5	Compound was tested for inhibition of gel-filtered platelet (GFP) aggregation in...	14761180
Homo sapiens	IC50	=	32.0	nM	7.5	Inhibitory concentration against gel filtered platelet aggregation induced by al...	15771442

PubMed	DOI	Target Context	# Activities
18053726	10.1016/j.bmc.2007.11.015	Unchecked	7
8759623	10.1021/jm9603274	Unchecked	5
15771442	10.1021/jm0303857	Prothrombin	4
15771442	10.1021/jm0303857	Unchecked	3
15771442	10.1021/jm0303857	Cavia porcellus	3
8759623	10.1021/jm9603274	Prothrombin	2
14761180	10.1021/jm030493t	Prothrombin	2
15771442	10.1021/jm0303857	Oryctolagus cuniculus	2
15771442	10.1021/jm0303857	Serine protease 1	2
15771442	10.1021/jm0303857	Thrombin and urokinase-type plasminogen activator	1
18053726	10.1016/j.bmc.2007.11.015	Platelet	1
18053726	10.1016/j.bmc.2007.11.015	Prothrombin	1
15771442	10.1021/jm0303857	Thrombin and coagulation factor X	1
15771442	10.1021/jm0303857	Thrombin & trypsin	1
15771442	10.1021/jm0303857	Homo sapiens	1
15771442	10.1021/jm0303857	Canis familiaris	1
8759623	10.1021/jm9603274	Serine protease 1	1
14761180	10.1021/jm030493t	ADMET	1
14761180	10.1021/jm030493t	Oryctolagus cuniculus	1
14761180	10.1021/jm030493t	Canis familiaris	1

Data from ChEMBL 36 via Core Engine