Compound Detail

CHEMBL101182

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CC(C)CC(NC(=O)CNc1cccc(Oc2ccccc2)c1)C(=O)N[C@H]1CC(=O)OC1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL101182
Phase	Preclinical
Structure Type	MOL
InChI Key	LDDAWLZYJRJPPR-VIHQBZHPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

455.5

MW (Da)

2.17

ALogP

HBA

HBD

126.0

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-3 CHEMBL2334	IC50	6.64	6.64	230.0	1
Caspase-6 CHEMBL3308	IC50	6.51	6.51	308.0	1
Caspase-1 CHEMBL4801	IC50	6.48	6.48	330.0	1
Caspase-8 CHEMBL3776	IC50	6.17	6.17	670.0	1
Caspase-7 CHEMBL3468	IC50	5.57	5.57	2670.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-3	IC50	=	230.0	nM	6.64	Inhibition of Caspase-3	12270186
Caspase-6	IC50	=	308.0	nM	6.51	Inhibition of Caspase-6	12270186
Caspase-1	IC50	=	330.0	nM	6.48	Inhibition of Caspase-1 enzyme	12270186
Caspase-8	IC50	=	670.0	nM	6.17	Inhibition of Caspase-8 enzyme	12270186
Caspase-7	IC50	=	2670.0	nM	5.57	Inhibition of Caspase-7 enzyme	12270186

PubMed	DOI	Target Context	# Activities
12270186	10.1016/s0960-894x(02)00630-3	Caspase-1	1
12270186	10.1016/s0960-894x(02)00630-3	Caspase-3	1
12270186	10.1016/s0960-894x(02)00630-3	Caspase-6	1
12270186	10.1016/s0960-894x(02)00630-3	Caspase-7	1
12270186	10.1016/s0960-894x(02)00630-3	Caspase-8	1

Data from ChEMBL 36 via Core Engine