Compound Detail

CHEMBL181027

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CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN(C)C)n1ccnc(NCc2nonc2C)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL181027
Phase	Preclinical
Structure Type	MOL
InChI Key	XIMSCIZHMWOJHC-CFMCSPIPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

478.5

MW (Da)

-0.86

ALogP

HBA

HBD

184.6

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NT2 CHEMBL614205	IC50	8.58	8.58	2.6	1
Caspase-3 CHEMBL2334	IC50	7.38	7.38	42.0	1
Caspase-7 CHEMBL3468	IC50	6.51	6.51	310.0	1
Caspase-1 CHEMBL4801	IC50	6.05	6.05	890.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NT2	IC50	=	2.64	nM	8.58	Inhibitory concentration against camptothecin induced apoptosis in neuronal prec...	15686936
Caspase-3	IC50	=	42.0	nM	7.38	Inhibitory concentration against recombinant human caspase-3 in neuronal precurs...	15686936
Caspase-7	IC50	=	310.0	nM	6.51	Inhibitory concentration against recombinant human caspase-7 in neuronal precurs...	15686936
Caspase-1	IC50	=	890.0	nM	6.05	Inhibitory concentration against recombinant human caspase-1 in neuronal precurs...	15686936

PubMed	DOI	Target Context	# Activities
15686936	10.1016/j.bmcl.2004.12.006	Caspase-1	1
15686936	10.1016/j.bmcl.2004.12.006	Caspase-3	1
15686936	10.1016/j.bmcl.2004.12.006	Caspase-7	1
15686936	10.1016/j.bmcl.2004.12.006	Caspase-8	1
15686936	10.1016/j.bmcl.2004.12.006	NT2	1

Data from ChEMBL 36 via Core Engine