Compound Detail

CHEMBL2315243

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N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2315243
Phase	Preclinical
Structure Type	MOL
InChI Key	RPXSHXJWFUDNDF-FYGBZDAYSA-N
Parent Compound	CHEMBL2365129
Active Moiety	CHEMBL2365129

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

822.0

MW (Da)

2.33

ALogP

HBA

HBD

218.9

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 9 meas. best 9.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasminogen CHEMBL1801	Ki	9.7	9.7	0.2	1
Serine protease 1 CHEMBL209	Ki	8.08	8.08	8.4	1
Trypsin CHEMBL2366	Ki	7.42	7.42	38.3	1
Plasma kallikrein CHEMBL2000	Ki	6.0	6.0	1000.0	1
Coagulation factor XI CHEMBL2820	Ki	5.47	5.47	3370.0	1
Urokinase-type plasminogen activator CHEMBL3286	Ki	5.19	5.19	6500.0	1
Kallikrein-1 CHEMBL2319	Ki	5.0	5.0	10000.0	1
Coagulation factor X CHEMBL244	Ki	4.6	4.6	25000.0	1
Prothrombin CHEMBL204	Ki	4.58	4.58	26420.0	1

Parameter	Value	Units	Species
Fu	0.67	-	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasminogen	Ki	=	0.2	nM	9.7	Inhibition of human plasmin protease domain using Tos-Gly-Pro-Lys-pNA as substra...	23294255
Serine protease 1	Ki	=	8.4	nM	8.08	Inhibition of human trypsin	23294255
Trypsin	Ki	=	38.3	nM	7.42	Inhibition of pig trypsin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to...	23294255
Plasma kallikrein	Ki	=	1000.0	nM	6.0	Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate aft...	23294255
Coagulation factor XI	Ki	=	3370.0	nM	5.47	Inhibition of human FXIa	23294255
Urokinase-type plasminogen activator	Ki	=	6500.0	nM	5.19	Inhibition of human uPA	23294255
Kallikrein-1	Ki	=	10000.0	nM	5.0	Inhibition of urinary kallikrein (unknown origin)	23294255
Coagulation factor X	Ki	=	25000.0	nM	4.6	Inhibition of human factor Xa using CH3OCO-D-Cha-Gly-Arg-pNA as substrate after ...	23294255
Prothrombin	Ki	=	26420.0	nM	4.58	Inhibition of human thrombin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5...	23294255

PubMed	DOI	Target Context	# Activities
23294255	10.1021/jm3012917	Plasma	5
23294255	10.1021/jm3012917	Voltage-gated L-type calcium channel	3
23294255	10.1021/jm3012917	No relevant target	1
23294255	10.1021/jm3012917	Plasminogen	1
23294255	10.1021/jm3012917	Complement C1s subcomponent	1
23294255	10.1021/jm3012917	Complement C1r subcomponent	1
23294255	10.1021/jm3012917	Coagulation factor XI	1
23294255	10.1021/jm3012917	Coagulation factor XII	1
23294255	10.1021/jm3012917	Coagulation factor VIII	1
23294255	10.1021/jm3012917	Coagulation factor IX	1
23294255	10.1021/jm3012917	Tissue-type plasminogen activator	1
23294255	10.1021/jm3012917	Urokinase-type plasminogen activator	1
23294255	10.1021/jm3012917	Serine protease 1	1
23294255	10.1021/jm3012917	Cytochrome P450 2C19	1
23294255	10.1021/jm3012917	Voltage-gated inwardly rectifying potassium channel KCNH2	1
23294255	10.1021/jm3012917	Unchecked	1
23294255	10.1021/jm3012917	Liver microsomes	1
23294255	10.1021/jm3012917	Cytochrome P450 3A4	1
23294255	10.1021/jm3012917	Cytochrome P450 2D6	1
23294255	10.1021/jm3012917	Cytochrome P450 2C9	1

Data from ChEMBL 36 via Core Engine