Compound Detail

CHEMBL3660190

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COC(=O)c1cccc(CS(=O)(=O)N[C@H](CCCc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3660190
Phase	Preclinical
Structure Type	MOL
InChI Key	JPGNXUNXIAMWMQ-JHOUSYSJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

704.9

MW (Da)

3.15

ALogP

HBA

HBD

192.6

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 9 meas. best 8.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasminogen CHEMBL1801	Ki	8.57	8.57	2.7	1
Plasma kallikrein CHEMBL2000	Ki	8.03	8.03	9.4	1
Unchecked CHEMBL612545	Ki	8.03	8.03	9.4	1
Coagulation factor XI CHEMBL2820	Ki	6.3	6.3	500.0	1
Vitamin K-dependent protein C CHEMBL4444	Ki	6.24	6.24	570.0	1
Transcription initiation factor IIA subunit 1 CHEMBL4832	Ki	6.04	6.04	920.0	1
Tissue-type plasminogen activator CHEMBL1873	Ki	5.41	5.41	3900.0	1
Complement C1s subcomponent CHEMBL3913	Ki	5.32	5.32	4800.0	1
Coagulation factor X CHEMBL244	Ki	5.23	5.23	5900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasminogen	Ki	=	2.7	nM	8.57	Inhibition Assay: The inhibitory effect for the individual enzymes was determine...	-
Plasma kallikrein	Ki	=	9.4	nM	8.03	Inhibition Assay: The inhibitory effect for the individual enzymes was determine...	-
Unchecked	Ki	=	9.4	nM	8.03	Inhibition Assay: The inhibitory effect for the individual enzymes was determine...	-
Coagulation factor XI	Ki	=	500.0	nM	6.3	Inhibition Assay: Inhibition of human FXIa was determined by the method describe...	-
Vitamin K-dependent protein C	Ki	=	570.0	nM	6.24	Inhibition Assay: Inhibition of human aPC was determined by the method described...	-
Transcription initiation factor IIA subunit 1	Ki	=	920.0	nM	6.04	Inhibition Assay: Inhibition of human t-PA was determined by the method describe...	-
Tissue-type plasminogen activator	Ki	=	3900.0	nM	5.41	Inhibition Assay: Inhibition of human t-PA was determined by the method describe...	-
Complement C1s subcomponent	Ki	=	4800.0	nM	5.32	Inhibition Assay: Inhibition of human C1s was determined by the method described...	-
Coagulation factor X	Ki	=	5900.0	nM	5.23	Inhibition Assay: Inhibition of human FXa was determined by the method described...	-

Data from ChEMBL 36 via Core Engine