Compound Detail

CHEMBL280148

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CN(C)CCNc1cc(-c2ccc(N3CCN(C)CC3)cc2)nc2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL280148
Phase	Preclinical
Structure Type	MOL
InChI Key	VLRDLNVGQBSZFM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

389.6

MW (Da)

3.63

ALogP

HBA

HBD

34.6

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 9.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	EC50	9.12	9.12	0.8	1
Unchecked CHEMBL612545	EC50	9.12	9.12	0.8	1
WEHI CHEMBL612804	EC50	9.12	9.12	0.8	1

Parameter	Value	Units	Species
CL	11.0	mL.min-1.g-1	Homo sapiens
CL	3.0	uL.min-1.(10^6cells)-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	EC50	=	0.7586	nM	9.12	Ability to reverse action of CpG-ODN on WEHI 231 murine B-cell lymphoma cells	12646034
WEHI	EC50	=	0.7586	nM	9.12	Inhibition of CpG-oligodeoxynucleotides-induced immunostimulation in mouse WEHI ...	17049254
Unchecked	EC50	=	0.76	nM	9.12	Antagonist activity at mouse CpG-oligonucleotide in mouse WEHI-231 cells assesse...	34107682

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL3301361	No relevant target	3
-	10.6019/CHEMBL3301361	ADMET	2
12646034	10.1021/jm020374y	NON-PROTEIN TARGET	1
17049254	10.1016/j.bmc.2006.09.059	WEHI	1
34107682	10.1021/acs.jmedchem.1c00300	Unchecked	1

Data from ChEMBL 36 via Core Engine