Compound Detail

CHEMBL5192597

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COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccc(O)cc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5192597
Phase	Preclinical
Structure Type	MOL
InChI Key	AKZOFLGCSPMBPS-YAQNKXQCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1057.3

MW (Da)

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C55H76N8O13
MW	1057.26

Activity Summary

IC50 3 meas. best 9.75

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cathepsin D CHEMBL2581	IC50	9.75	9.75	0.2	1
Cathepsin E CHEMBL3092	IC50	6.98	6.98	104.0	1
Beta-secretase 1 CHEMBL4822	IC50	6.11	6.11	775.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cathepsin D	IC50	=	0.178	nM	9.75	Inhibition of recombinant human liver Cathepsin D using Mca-Gly-Lys-Pro-Ile-Leu-...	35121401
Cathepsin E	IC50	=	104.0	nM	6.98	Inhibition of Cathepsin E (unknown origin) using Mca-Gly-Lys-Pro-Ile-Leu-Phe-Phe...	35121401
Beta-secretase 1	IC50	=	775.0	nM	6.11	Inhibition of BACE1 (unknown origin) using Mca-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-P...	35121401

Literature References

PubMed	DOI	Target Context	# Activities
35121401	10.1016/j.bmc.2022.116646	MDA-MB-231	2
35121401	10.1016/j.bmc.2022.116646	Cathepsin D	1
35121401	10.1016/j.bmc.2022.116646	Cathepsin E	1
35121401	10.1016/j.bmc.2022.116646	Beta-secretase 1	1
35121401	10.1016/j.bmc.2022.116646	A549	1
35121401	10.1016/j.bmc.2022.116646	HepG2	1

Data from ChEMBL 36 via Core Engine