Compound Detail

CHEMBL178674

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN1C2CCC1CC2)n1ccnc(NCc2nonc2C)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL178674
Phase	Preclinical
Structure Type	MOL
InChI Key	YDWMZYBWKLFQKO-RFSHTEQGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

530.6

MW (Da)

0.20

ALogP

HBA

HBD

184.6

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.84

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NT2 CHEMBL614205	IC50	8.84	8.84	1.4	1
Caspase-3 CHEMBL2334	IC50	7.64	7.64	23.0	1
Caspase-7 CHEMBL3468	IC50	6.58	6.58	260.0	1
Caspase-1 CHEMBL4801	IC50	6.06	6.06	880.0	1
Caspase-8 CHEMBL3776	IC50	5.04	5.04	9220.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NT2	IC50	=	1.45	nM	8.84	Inhibitory concentration against camptothecin induced apoptosis in neuronal prec...	15686936
Caspase-3	IC50	=	23.0	nM	7.64	Inhibitory concentration against recombinant human caspase-3 in neuronal precurs...	15686936
Caspase-7	IC50	=	260.0	nM	6.58	Inhibitory concentration against recombinant human caspase-7 in neuronal precurs...	15686936
Caspase-1	IC50	=	880.0	nM	6.06	Inhibitory concentration against recombinant human caspase-1 in neuronal precurs...	15686936
Caspase-8	IC50	=	9220.0	nM	5.04	Inhibitory concentration against recombinant human caspase-8 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