Compound Detail

CHEMBL3660185

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CC(C)C(=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	CHEMBL3660185
Phase	Preclinical
Structure Type	MOL
InChI Key	RRYHCECMCWJEIU-JHOUSYSJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

710.0

MW (Da)

3.01

ALogP

HBA

HBD

186.6

PSA (Å²)

0.11

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C37H55N7O5S
MW	709.96
Aromatic Rings	2
Heavy Atoms	50
NP-Likeness	-0.71

Activity Summary

Ki 18 meas. best 9.22

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasminogen CHEMBL1801	Ki	9.22	9.22	0.6	2
Plasma kallikrein CHEMBL2000	Ki	8.82	8.82	1.5	2
Unchecked CHEMBL612545	Ki	8.82	8.82	1.5	2
Coagulation factor XI CHEMBL2820	Ki	6.04	6.04	920.0	2
Coagulation factor XII CHEMBL2821	Ki	5.89	5.89	1300.0	2
Vitamin K-dependent protein C CHEMBL4444	Ki	5.77	5.77	1700.0	2
Coagulation factor X CHEMBL244	Ki	5.5	5.5	3200.0	2
Tissue-type plasminogen activator CHEMBL1873	Ki	5.19	5.19	6500.0	2
Transcription initiation factor IIA subunit 1 CHEMBL4832	Ki	4.89	4.89	13000.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasminogen	Ki	=	0.6	nM	9.22	Inhibition Assay: The inhibitory effect for the individual enzymes was determine...	-
Plasminogen	Ki	=	0.6	nM	9.22	Inhibition Assay: The inhibitory effect for the individual enzymes was determine...	-
Plasma kallikrein	Ki	=	1.5	nM	8.82	Inhibition Assay: The inhibitory effect for the individual enzymes was determine...	-
Plasma kallikrein	Ki	=	1.5	nM	8.82	Inhibition Assay: The inhibitory effect for the individual enzymes was determine...	-
Unchecked	Ki	=	1.5	nM	8.82	Inhibition Assay: The inhibitory effect for the individual enzymes was determine...	-
Unchecked	Ki	=	1.5	nM	8.82	Inhibition Assay: The inhibitory effect for the individual enzymes was determine...	-
Coagulation factor XI	Ki	=	920.0	nM	6.04	Inhibition Assay: Inhibition of human FXIa was determined by the method describe...	-
Coagulation factor XI	Ki	=	920.0	nM	6.04	Inhibition Assay: Inhibition of human FXIa was determined by the method describe...	-
Coagulation factor XII	Ki	=	1300.0	nM	5.89	Inhibition Assay: Inhibition of human alpha-FXIIa was determined by the method d...	-
Coagulation factor XII	Ki	=	1300.0	nM	5.89	Inhibition Assay: Inhibition of human alpha-FXIIa was determined by the method d...	-
Vitamin K-dependent protein C	Ki	=	1700.0	nM	5.77	Inhibition Assay: Inhibition of human aPC was determined by the method described...	-
Vitamin K-dependent protein C	Ki	=	1700.0	nM	5.77	Inhibition Assay: Inhibition of human aPC was determined by the method described...	-
Coagulation factor X	Ki	=	3200.0	nM	5.5	Inhibition Assay: Inhibition of human FXa was determined by the method described...	-
Coagulation factor X	Ki	=	3200.0	nM	5.5	Inhibition Assay: Inhibition of human FXa was determined by the method described...	-
Tissue-type plasminogen activator	Ki	=	6500.0	nM	5.19	Inhibition Assay: Inhibition of human t-PA was determined by the method describe...	-
Tissue-type plasminogen activator	Ki	=	6500.0	nM	5.19	Inhibition Assay: Inhibition of human t-PA was determined by the method describe...	-
Transcription initiation factor IIA subunit 1	Ki	=	13000.0	nM	4.89	Inhibition Assay: Inhibition of human FIIa was determined by the method describe...	-
Transcription initiation factor IIA subunit 1	Ki	=	13000.0	nM	4.89	Inhibition Assay: Inhibition of human FIIa was determined by the method describe...	-

Data from ChEMBL 36 via Core Engine