Compound Detail

CHEMBL3673267

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2n1)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)Oc1ccccc1)CC(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3673267
Phase	Preclinical
Structure Type	MOL
InChI Key	FZAVLWDWOZHIBJ-NQKMJEHBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

817.9

MW (Da)

3.05

ALogP

HBA

HBD

256.5

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-3 CHEMBL2334	IC50	8.0	8.0	10.0	2
Caspase-9 CHEMBL2273	IC50	6.52	6.52	300.0	2
Caspase-7 CHEMBL3468	IC50	6.4	6.4	400.0	2
Caspase-1 CHEMBL4801	IC50	5.92	5.92	1200.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-3	IC50	=	10.0	nM	8.0	Inhibition Assay: To test the efficacy of caspase-3 inhibitors at the cellular l...	-
Caspase-3	IC50	=	10.0	nM	8.0	In Vitro Inhibitory Activity of Caspase: Selectivity of compound 55, compound 63...	-
Caspase-9	IC50	=	300.0	nM	6.52	Fluorometric Enzymatic Assay: Selectivity of compound 55, compound 63, compound ...	-
Caspase-9	IC50	=	300.0	nM	6.52	In Vitro Inhibitory Activity of Caspase: Selectivity of compound 55, compound 63...	-
Caspase-7	IC50	=	400.0	nM	6.4	Fluorometric Enzymatic Assay: Selectivity of compound 55, compound 63, compound ...	-
Caspase-7	IC50	=	400.0	nM	6.4	In Vitro Inhibitory Activity of Caspase: Selectivity of compound 55, compound 63...	-
Caspase-1	IC50	=	1200.0	nM	5.92	Fluorometric Enzymatic Assay: Selectivity of compound 55, compound 63, compound ...	-
Caspase-1	IC50	=	1200.0	nM	5.92	In Vitro Inhibitory Activity of Caspase: Selectivity of compound 55, compound 63...	-

Data from ChEMBL 36 via Core Engine