Compound Detail

CHEMBL1221750

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Cc1cccc(C)c1C(=O)OCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1221750
Phase	Preclinical
Structure Type	MOL
InChI Key	ZDNOFEXGJCMHBV-QFIPXVFZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

468.6

MW (Da)

3.49

ALogP

HBA

HBD

110.8

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cathepsin B CHEMBL2602	IC50	6.04	6.04	920.0	1
Pro-cathepsin H CHEMBL3308952	IC50	5.1	5.1	7900.0	1
Cathepsin J CHEMBL3308940	IC50	4.31	4.31	49000.0	1
Dipeptidyl peptidase 1 CHEMBL3308944	IC50	4.31	4.31	49000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cathepsin B	IC50	=	920.0	nM	6.04	Binding affinity to cathepsin B in crude rat liver homogenates using [125I]DCG-0...	16407991
Pro-cathepsin H	IC50	=	7900.0	nM	5.1	Binding affinity to cathepsin H in crude rat liver homogenates using [125I]DCG-0...	16407991
Cathepsin J	IC50	=	49000.0	nM	4.31	Binding affinity to cathepsin J in crude rat liver homogenates using [125I]DCG-0...	16407991
Dipeptidyl peptidase 1	IC50	=	49000.0	nM	4.31	Binding affinity to cathepsin C in crude rat liver homogenates using [125I]DCG-0...	16407991

PubMed	DOI	Target Context	# Activities
16407991	10.1038/nchembio707	Cathepsin Z	1
16407991	10.1038/nchembio707	Cathepsin B	1
16407991	10.1038/nchembio707	Pro-cathepsin H	1
16407991	10.1038/nchembio707	Cathepsin J	1
16407991	10.1038/nchembio707	Dipeptidyl peptidase 1	1

Data from ChEMBL 36 via Core Engine