Compound Detail

CHEMBL3660172

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CC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3660172
Phase	Preclinical
Structure Type	MOL
InChI Key	XATHBXYKVIAZOR-AJQTZOPKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

681.9

MW (Da)

2.38

ALogP

HBA

HBD

186.6

PSA (Å²)

0.12

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 9 meas. best 8.74

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasminogen CHEMBL1801	Ki	8.74	8.74	1.8	1
Plasma kallikrein CHEMBL2000	Ki	8.3	8.3	5.0	1
Unchecked CHEMBL612545	Ki	8.3	8.3	5.0	1
Coagulation factor XII CHEMBL2821	Ki	6.28	6.28	530.0	1
Vitamin K-dependent protein C CHEMBL4444	Ki	5.92	5.92	1200.0	1
Coagulation factor XI CHEMBL2820	Ki	5.85	5.85	1400.0	1
Coagulation factor X CHEMBL244	Ki	5.72	5.72	1900.0	1
Tissue-type plasminogen activator CHEMBL1873	Ki	5.32	5.32	4800.0	1
Transcription initiation factor IIA subunit 1 CHEMBL4832	Ki	5.1	5.1	8000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasminogen	Ki	=	1.8	nM	8.74	Inhibition Assay: The inhibitory effect for the individual enzymes was determine...	-
Plasma kallikrein	Ki	=	5.0	nM	8.3	Inhibition Assay: The inhibitory effect for the individual enzymes was determine...	-
Unchecked	Ki	=	5.0	nM	8.3	Inhibition Assay: The inhibitory effect for the individual enzymes was determine...	-
Coagulation factor XII	Ki	=	530.0	nM	6.28	Inhibition Assay: Inhibition of human alpha-FXIIa was determined by the method d...	-
Vitamin K-dependent protein C	Ki	=	1200.0	nM	5.92	Inhibition Assay: Inhibition of human aPC was determined by the method described...	-
Coagulation factor XI	Ki	=	1400.0	nM	5.85	Inhibition Assay: Inhibition of human FXIa was determined by the method describe...	-
Coagulation factor X	Ki	=	1900.0	nM	5.72	Inhibition Assay: Inhibition of human FXa was determined by the method described...	-
Tissue-type plasminogen activator	Ki	=	4800.0	nM	5.32	Inhibition Assay: Inhibition of human t-PA was determined by the method describe...	-
Transcription initiation factor IIA subunit 1	Ki	=	8000.0	nM	5.1	Inhibition Assay: Inhibition of human FIIa was determined by the method describe...	-

Data from ChEMBL 36 via Core Engine