Compound Detail

CHEMBL415597

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C/C=C/C[C@@H](C)[C@@H](O)[C@@H]1C(=O)N[C@H](CCCO)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL415597
Phase	Preclinical
Structure Type	BOTH
InChI Key	LMYSMWRGUZMLGF-MZZDGGEQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1232.7

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C63H113N11O13
MW	1232.66

Activity Summary

IC50 4 meas. best 7.16

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Interleukin-2 CHEMBL2466	IC50	7.16	7.16	70.0	1
Mus musculus CHEMBL375	IC50	6.85	6.85	140.0	1
Peptidyl-prolyl cis-trans isomerase A CHEMBL1949	IC50	6.59	6.47	256.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Interleukin-2	IC50	=	70.0	nM	7.16	The compound was evaluated in vitro for the immunosuppressive activity in interl...	7650689
Mus musculus	IC50	=	140.0	nM	6.85	The compound was evaluated in vitro for the immunosuppressive activity in mouse ...	7650689
Peptidyl-prolyl cis-trans isomerase A	IC50	=	256.0	nM	6.59	In vitro binding affinity against cyclophilin A by rotamase assay	7650689
Peptidyl-prolyl cis-trans isomerase A	IC50	=	450.0	nM	6.35	In vitro binding affinity against cyclophilin A by ELISA	7650689

Literature References

PubMed	DOI	Target Context	# Activities
7650689	10.1021/jm00017a020	Unchecked	4
7650689	10.1021/jm00017a020	Peptidyl-prolyl cis-trans isomerase A	2
7650689	10.1021/jm00017a020	Mus musculus	1
7650689	10.1021/jm00017a020	Interleukin-2	1

Data from ChEMBL 36 via Core Engine