Compound Detail

CHEMBL361397

Enter ChEMBL ID:

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

C=CC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C)c1cc(Br)ccc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL361397
Phase	Preclinical
Structure Type	MOL
InChI Key	XGWZYQWSQQWRDR-ZYVVXELTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

619.6

MW (Da)

4.72

ALogP

HBA

HBD

121.8

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-3 CHEMBL2334	IC50	7.1	7.1	80.0	1
Caspase-8 CHEMBL3776	IC50	5.79	5.79	1625.0	1
Caspase-7 CHEMBL3468	IC50	5.66	5.66	2215.0	1
Caspase-1 CHEMBL4801	IC50	5.19	5.19	6505.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-3	IC50	=	80.0	nM	7.1	Inhibitory activity against recombinant human Caspase-3	16023344
Caspase-8	IC50	=	1625.0	nM	5.79	Inhibitory activity against recombinant human Caspase-8	16023344
Caspase-7	IC50	=	2215.0	nM	5.66	Inhibitory activity against recombinant human Caspase-7	16023344
Caspase-1	IC50	=	6505.0	nM	5.19	Inhibitory activity against recombinant human Caspase-1	16023344

PubMed	DOI	Target Context	# Activities
16023344	10.1016/j.bmcl.2005.05.116	Caspase-1	1
16023344	10.1016/j.bmcl.2005.05.116	Caspase-3	1
16023344	10.1016/j.bmcl.2005.05.116	Caspase-7	1
16023344	10.1016/j.bmcl.2005.05.116	Caspase-8	1

Data from ChEMBL 36 via Core Engine