Compound Detail

CHEMBL3660171

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N=C(N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2cccc(C(=O)O)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3660171
Phase	Preclinical
Structure Type	MOL
InChI Key	OITRKHUOZGPBJI-AJQTZOPKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

690.9

MW (Da)

3.06

ALogP

HBA

HBD

203.6

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 8 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasma kallikrein CHEMBL2000	Ki	8.52	8.52	3.0	1
Unchecked CHEMBL612545	Ki	8.52	8.52	3.0	1
Plasminogen CHEMBL1801	Ki	8.42	8.42	3.8	1
Coagulation factor XI CHEMBL2820	Ki	7.16	7.16	70.0	1
Vitamin K-dependent protein C CHEMBL4444	Ki	6.51	6.51	310.0	1
Complement C1s subcomponent CHEMBL3913	Ki	5.92	5.92	1200.0	1
Coagulation factor X CHEMBL244	Ki	5.62	5.62	2400.0	1
Transcription initiation factor IIA subunit 1 CHEMBL4832	Ki	5.36	5.36	4400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasma kallikrein	Ki	=	3.0	nM	8.52	Inhibition Assay: The inhibitory effect for the individual enzymes was determine...	-
Unchecked	Ki	=	3.0	nM	8.52	Inhibition Assay: The inhibitory effect for the individual enzymes was determine...	-
Plasminogen	Ki	=	3.8	nM	8.42	Inhibition Assay: The inhibitory effect for the individual enzymes was determine...	-
Coagulation factor XI	Ki	=	70.0	nM	7.16	Inhibition Assay: Inhibition of human FXIa was determined by the method describe...	-
Vitamin K-dependent protein C	Ki	=	310.0	nM	6.51	Inhibition Assay: Inhibition of human aPC was determined by the method described...	-
Complement C1s subcomponent	Ki	=	1200.0	nM	5.92	Inhibition Assay: Inhibition of human C1s was determined by the method described...	-
Coagulation factor X	Ki	=	2400.0	nM	5.62	Inhibition Assay: Inhibition of human FXa was determined by the method described...	-
Transcription initiation factor IIA subunit 1	Ki	=	4400.0	nM	5.36	Inhibition Assay: Inhibition of human FIIa was determined by the method describe...	-

Data from ChEMBL 36 via Core Engine