Compound Detail

CHEMBL1221643

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Cc1[nH]c2ccccc2c1CCNC(=O)C[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1221643
Phase	Preclinical
Structure Type	MOL
InChI Key	RFONTQSPUOYGCX-YJBOKZPZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

415.5

MW (Da)

1.96

ALogP

HBA

HBD

128.4

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.75

Ki 2 meas. best 8.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-1 CHEMBL4801	Ki	8.89	8.89	1.3	1
Caspase-1 CHEMBL4800	Ki	7.87	7.87	13.4	1
Caspase-1 CHEMBL4801	IC50	7.75	7.75	18.0	1
PBMC CHEMBL613107	IC50	5.82	5.82	1500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-1	Ki	=	1.29	nM	8.89	Inhibition of human ICE	20656488
Caspase-1	Ki	=	13.4	nM	7.87	Inhibition of mouse ICE	20656488
Caspase-1	IC50	=	18.0	nM	7.75	Inhibition of human ICE	20656488
PBMC	IC50	=	1500.0	nM	5.82	Inhibition of LPS-induced IL1-beta production in human PBMC by ELISA	20656488

PubMed	DOI	Target Context	# Activities
20656488	10.1016/j.bmcl.2010.07.004	Unchecked	5
20656488	10.1016/j.bmcl.2010.07.004	Caspase-1	3
20656488	10.1016/j.bmcl.2010.07.004	PBMC	1
20656488	10.1016/j.bmcl.2010.07.004	Mus musculus	1

Data from ChEMBL 36 via Core Engine