Compound Detail

CHEMBL3813928

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CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)[C@@H](C)CC)C(=O)NCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3813928
Phase	Preclinical
Structure Type	MOL
InChI Key	CJLWKFUIIJXJBZ-PMQPHXACSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

979.2

MW (Da)

0.35

ALogP

HBA

HBD

287.2

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C50H74N8O12
MW	979.19
Aromatic Rings	2
Heavy Atoms	70
NP-Likeness	0.05

Activity Summary

IC50 3 meas. best 7.64

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cathepsin E CHEMBL3092	IC50	7.64	7.64	23.0	1
Cathepsin D CHEMBL2581	IC50	7.24	7.24	57.0	1
Beta-secretase 1 CHEMBL4822	IC50	6.16	6.16	690.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cathepsin E	IC50	=	23.0	nM	7.64	Inhibition of human recombinant cathepsin E using Mca-Gly-Lys-Pro-Ile-Leu-Phe-Ph...	27211244
Cathepsin D	IC50	=	57.0	nM	7.24	Inhibition of human liver cathepsin D using Mca-Gly-Lys-Pro-Ile-Leu-Phe-Phe-Arg-...	27211244
Beta-secretase 1	IC50	=	690.0	nM	6.16	Inhibition of BACE1 (unknown origin) using peptide substrate by time-course meas...	27211244

Literature References

PubMed	DOI	Target Context	# Activities
27211244	10.1016/j.bmc.2016.04.062	Unchecked	3
27211244	10.1016/j.bmc.2016.04.062	Beta-secretase 1	1
27211244	10.1016/j.bmc.2016.04.062	Cathepsin E	1
27211244	10.1016/j.bmc.2016.04.062	Cathepsin D	1

Data from ChEMBL 36 via Core Engine