Compound Detail

CHEMBL248310

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CCCCCCN(C)CC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1cc(C(C)(C)C)nc(Nc2nnn[nH]2)c1=O.O=C(O)C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL248310
Phase	Preclinical
Structure Type	MOL
InChI Key	YMQHMWHRGTYISC-KHTASDDNSA-N
Parent Compound	CHEMBL1182575
Active Moiety	CHEMBL1182575

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

547.7

MW (Da)

1.79

ALogP

HBA

HBD

188.1

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-1 CHEMBL4801	IC50	8.47	8.47	3.4	1
Caspase-3 CHEMBL2334	IC50	8.18	6.7	6.6	2
Caspase-7 CHEMBL3468	IC50	7.19	7.19	64.7	1
Caspase-8 CHEMBL3776	IC50	6.79	6.79	163.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-1	IC50	=	3.4	nM	8.47	Inhibition of human recombinant caspase 1	17251019
Caspase-3	IC50	=	6.6	nM	8.18	Inhibition of human recombinant caspase 3	17251019
Caspase-7	IC50	=	64.7	nM	7.19	Inhibition of human recombinant caspase 7	17251019
Caspase-8	IC50	=	163.5	nM	6.79	Inhibition of human recombinant caspase 8	17251019
Caspase-3	IC50	=	6068.0	nM	5.22	Inhibition of human recombinant caspase 3 in NT2 by whole cell assay	17251019

PubMed	DOI	Target Context	# Activities
17251019	10.1016/j.bmcl.2006.12.110	Caspase-3	3
17251019	10.1016/j.bmcl.2006.12.110	Caspase-1	1
17251019	10.1016/j.bmcl.2006.12.110	Caspase-7	1
17251019	10.1016/j.bmcl.2006.12.110	Caspase-8	1

Data from ChEMBL 36 via Core Engine