Compound Detail

CHEMBL3673264

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CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C1Cc2ccccc2C1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3673264
Phase	Preclinical
Structure Type	MOL
InChI Key	UPNDCXMMARFRPM-RNDACTHJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

714.8

MW (Da)

1.31

ALogP

HBA

HBD

234.4

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-3 CHEMBL2334	IC50	7.52	7.52	30.0	2
Caspase-7 CHEMBL3468	IC50	6.7	6.7	200.0	2
Caspase-1 CHEMBL4801	IC50	6.05	6.05	900.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-3	IC50	=	30.0	nM	7.52	Inhibition Assay: To test the efficacy of caspase-3 inhibitors at the cellular l...	-
Caspase-3	IC50	=	30.0	nM	7.52	In Vitro Inhibitory Activity of Caspase: Selectivity of compound 55, compound 63...	-
Caspase-7	IC50	=	200.0	nM	6.7	Fluorometric Enzymatic Assay: Selectivity of compound 55, compound 63, compound ...	-
Caspase-7	IC50	=	200.0	nM	6.7	In Vitro Inhibitory Activity of Caspase: Selectivity of compound 55, compound 63...	-
Caspase-1	IC50	=	900.0	nM	6.05	Fluorometric Enzymatic Assay: Selectivity of compound 55, compound 63, compound ...	-
Caspase-1	IC50	=	900.0	nM	6.05	In Vitro Inhibitory Activity of Caspase: Selectivity of compound 55, compound 63...	-

Data from ChEMBL 36 via Core Engine