Compound Detail

CHEMBL248508

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CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(Nc2nnn[nH]2)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL248508
Phase	Preclinical
Structure Type	MOL
InChI Key	PSEYKDQFSOGYNR-ZENAZSQFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

538.6

MW (Da)

2.30

ALogP

HBA

HBD

184.8

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-3 CHEMBL2334	IC50	8.3	6.505	5.0	2
Caspase-7 CHEMBL3468	IC50	8.1	8.1	8.0	1
Caspase-1 CHEMBL4801	IC50	8.05	8.05	9.0	1
Caspase-8 CHEMBL3776	IC50	7.85	7.85	14.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-3	IC50	=	5.0	nM	8.3	Inhibition of human recombinant caspase 3	17251019
Caspase-7	IC50	=	8.0	nM	8.1	Inhibition of human recombinant caspase 7	17251019
Caspase-1	IC50	=	9.0	nM	8.05	Inhibition of human recombinant caspase 1	17251019
Caspase-8	IC50	=	14.0	nM	7.85	Inhibition of human recombinant caspase 8	17251019
Caspase-3	IC50	=	19390.0	nM	4.71	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