Compound Detail

CHEMBL183379

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COc1ccc(Br)cc1[C@@H](O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL183379
Phase	Preclinical
Structure Type	MOL
InChI Key	NKBSCZIQSOVWKJ-WDJPJFJCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

595.5

MW (Da)

3.09

ALogP

HBA

HBD

142.0

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-3 CHEMBL2334	IC50	8.3	8.3	5.0	1
Caspase-7 CHEMBL3468	IC50	7.04	7.04	91.0	1
Caspase-8 CHEMBL3776	IC50	6.98	6.98	104.0	1
Caspase-1 CHEMBL4801	IC50	5.81	5.81	1540.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-3	IC50	=	5.0	nM	8.3	Inhibitory activity against recombinant human Caspase-3	16023344
Caspase-7	IC50	=	91.0	nM	7.04	Inhibitory activity against recombinant human Caspase-7	16023344
Caspase-8	IC50	=	104.0	nM	6.98	Inhibitory activity against recombinant human Caspase-8	16023344
Caspase-1	IC50	=	1540.0	nM	5.81	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