Compound Detail

CHEMBL2324719

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Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2324719
Phase	Preclinical
Structure Type	MOL
InChI Key	BMOHMMOTIMUSJR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

258.3

MW (Da)

0.76

ALogP

HBA

HBD

66.5

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.0

EC50 1 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PBMC CHEMBL613107	IC50	8.0	8.0	10.0	1
T-cell CHEMBL614309	EC50	8.0	8.0	10.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.89	7.89	13.0	1

Parameter	Value	Units	Species
AUC	29000.0	ng.hr.mL-1	Rattus norvegicus
Cmax	17810.13	nM	Rattus norvegicus
Tmax	2.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
T-cell	EC50	=	10.0	nM	8.0	Inhibition of IL-2 production in human T cells measured after 2 to 3 days by ELI...	23168019
PBMC	IC50	=	10.0	nM	8.0	Inhibition of TNF-alpha production in LPS-stimulated human PBMC preincubated for...	23168019
NON-PROTEIN TARGET	IC50	=	13.0	nM	7.89	Antiproliferative activity against human NAMALWA cells assessed as inhibition of...	23168019

PubMed	DOI	Target Context	# Activities
23168019	10.1016/j.bmcl.2012.10.071	Rattus norvegicus	3
23168019	10.1016/j.bmcl.2012.10.071	NON-PROTEIN TARGET	1
23168019	10.1016/j.bmcl.2012.10.071	T-cell	1
23168019	10.1016/j.bmcl.2012.10.071	PBMC	1

Data from ChEMBL 36 via Core Engine