Compound Detail

CHEMBL2324705

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O=C1CCC(N2Cc3c(Cl)cccc3C2=O)C(=O)N1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2324705
Phase	Preclinical
Structure Type	MOL
InChI Key	YIARPOLJSNXULV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

278.7

MW (Da)

1.10

ALogP

HBA

HBD

66.5

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.17

EC50 1 meas. best 7.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
T-cell CHEMBL614309	EC50	7.68	7.68	21.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.17	7.17	67.0	1
PBMC CHEMBL613107	IC50	7.1	7.1	79.0	1

Parameter	Value	Units	Species
AUC	24000.0	ng.hr.mL-1	Rattus norvegicus
Cmax	10047.01	nM	Rattus norvegicus
Tmax	1.7	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
T-cell	EC50	=	21.0	nM	7.68	Inhibition of IL-2 production in human T cells measured after 2 to 3 days by ELI...	23168019
NON-PROTEIN TARGET	IC50	=	67.0	nM	7.17	Antiproliferative activity against human NAMALWA cells assessed as inhibition of...	23168019
PBMC	IC50	=	79.0	nM	7.1	Inhibition of TNF-alpha production in LPS-stimulated human PBMC preincubated for...	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