Compound Detail

CHEMBL5271747

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CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5271747
Phase	Preclinical
Structure Type	MOL
InChI Key	ADEPANXBNCLRIC-SYOLZFPKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1738.0

MW (Da)

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C85H112N18O20S
MW	1738.00

Activity Summary

Kd 2 meas. best 9.52

EC50 1 meas. best 6.97

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proprotein convertase subtilisin/kexin type 9 CHEMBL2929	Kd	9.52	9.52	0.3	1
Proprotein convertase subtilisin/kexin type 9 CHEMBL5291514	Kd	9.0	9.0	1.0	1
PCSK9/LDLR CHEMBL4523996	EC50	6.97	6.97	106.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proprotein convertase subtilisin/kexin type 9	Kd	=	0.3	nM	9.52	Binding affinity to human PCSK9	36446632
Proprotein convertase subtilisin/kexin type 9	Kd	=	1.0	nM	9.0	Binding affinity to mouse PCSK9	36446632
PCSK9/LDLR	EC50	=	106.0	nM	6.97	Inhibition of PCSK9-LDLR protein-protein interaction in human HepG2 cells assess...	36446632

Literature References

PubMed	DOI	Target Context	# Activities
36446632	10.1021/acs.jmedchem.2c01290	Proprotein convertase subtilisin/kexin type 9	2
36446632	10.1021/acs.jmedchem.2c01290	PCSK9/LDLR	2

Data from ChEMBL 36 via Core Engine