Compound Detail

CHEMBL30022

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CN(C)c1ccc(/C=C2\CCCc3ccccc3C2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL30022
Phase	Preclinical
Structure Type	MOL
InChI Key	VWPPUIVJOSQTOP-SAPNQHFASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

291.4

MW (Da)

4.36

ALogP

HBA

HBD

20.3

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.73

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L1210 CHEMBL386	IC50	5.73	5.73	1870.0	1
P388 CHEMBL389	IC50	5.72	5.72	1900.0	1
Jurkat CHEMBL397	IC50	5.6	5.6	2530.0	1
CCRF-CEM CHEMBL382	IC50	5.52	5.52	3050.0	1
MOLT-4 CHEMBL614177	IC50	5.28	5.28	5250.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L1210	IC50	=	1870.0	nM	5.73	Inhibitory activity was tested against L1210 cells	10212121
P388	IC50	=	1900.0	nM	5.72	Inhibitory activity was tested against P388 cells	10212121
Jurkat	IC50	=	2530.0	nM	5.6	Inhibitory concentration against Human Jurkat T cells	10212121
CCRF-CEM	IC50	=	3050.0	nM	5.52	Inhibitory activity was tested against CEM cells	10212121
MOLT-4	IC50	=	5250.0	nM	5.28	Inhibitory activity was tested against Molt4/C8 cells	10212121

PubMed	DOI	Target Context	# Activities
10212121	10.1021/jm9806695	Jurkat	4
10212121	10.1021/jm9806695	P388	2
10212121	10.1021/jm9806695	L1210	2
10212121	10.1021/jm9806695	MOLT-4	2
10212121	10.1021/jm9806695	CCRF-CEM	2
10212121	10.1021/jm9806695	Tumor Cell line	1

Data from ChEMBL 36 via Core Engine