Compound Detail

CHEMBL4522772

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CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4522772
Phase	Preclinical
Structure Type	MOL
InChI Key	CJDDQXAFRANGRP-SUMWPZCCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1229.4

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C53H76N14O16S2
MW	1229.41

Activity Summary

Ki 5 meas. best 6.26

Kd 2 meas. best 6.45

IC50 1 meas. best 4.41

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Urokinase-type plasminogen activator CHEMBL1075311	Kd	6.45	6.425	354.0	2
Urokinase-type plasminogen activator CHEMBL1075311	Ki	6.26	6.09	550.0	3
Unchecked CHEMBL612545	Ki	5.08	5.08	8300.0	1
Urokinase-type plasminogen activator CHEMBL3286	Ki	4.82	4.82	15000.0	1
Urokinase-type plasminogen activator CHEMBL1075311	IC50	4.41	4.41	39400.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Urokinase-type plasminogen activator	Kd	=	354.0	nM	6.45	Binding affinity to mouse uPA expressed in HEK2936E cells by ITC assay	30707839
Urokinase-type plasminogen activator	Kd	=	398.0	nM	6.4	Binding affinity to mouse uPA by SPR assay	30707839
Urokinase-type plasminogen activator	Ki	=	550.0	nM	6.26	Inhibition of mouse uPA preincubated for 15 mins followed by chromogenic substra...	30707839
Urokinase-type plasminogen activator	Ki	=	550.0	nM	6.26	Inhibition of mouse uPA	30707839
Urokinase-type plasminogen activator	Ki	=	1769.0	nM	5.75	Inhibition of mouse uPA serine protease domain preincubated for 15 mins followed...	30707839
Unchecked	Ki	=	8300.0	nM	5.08	Inhibition of mouse trypsin preincubated for 15 mins followed by chromogenic sub...	30707839
Urokinase-type plasminogen activator	Ki	=	15000.0	nM	4.82	Inhibition of human uPA preincubated for 15 mins followed by chromogenic substra...	30707839
Urokinase-type plasminogen activator	IC50	=	39400.0	nM	4.41	Inhibition of the intrinsic peri-cellular uPA in mouse CT26 cells assessed as re...	30707839

Literature References

PubMed	DOI	Target Context	# Activities
30707839	10.1021/acs.jmedchem.8b01908	Urokinase-type plasminogen activator	11
30707839	10.1021/acs.jmedchem.8b01908	CT26	7
30707839	10.1021/acs.jmedchem.8b01908	Prothrombin	2
30707839	10.1021/acs.jmedchem.8b01908	Plasminogen	2
30707839	10.1021/acs.jmedchem.8b01908	Tissue-type plasminogen activator	2
30707839	10.1021/acs.jmedchem.8b01908	Plasma kallikrein	2
30707839	10.1021/acs.jmedchem.8b01908	Vitamin K-dependent protein C	1
30707839	10.1021/acs.jmedchem.8b01908	Coagulation factor XI	1
30707839	10.1021/acs.jmedchem.8b01908	Suppressor of tumorigenicity 14 protein	1
30707839	10.1021/acs.jmedchem.8b01908	Unchecked	1
30707839	10.1021/acs.jmedchem.8b01908	ADMET	1

Data from ChEMBL 36 via Core Engine