Compound Detail

CHEMBL464499

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Cl.O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CN(C(=O)c2ccc(OCCN3CCOCC3)cc2)C/C1=C\c1ccc([N+](=O)[O-])cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL464499
Phase	Preclinical
Structure Type	MOL
InChI Key	RILCNUWHPREILQ-LXAQYQKPSA-N
Parent Compound	CHEMBL1186461
Active Moiety	CHEMBL1186461

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

598.6

MW (Da)

4.41

ALogP

HBA

HBD

145.4

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ADMET CHEMBL612558	IC50	6.46	6.46	343.0	1
CCRF-CEM CHEMBL382	IC50	6.42	6.42	379.0	1
L1210 CHEMBL386	IC50	5.2	5.2	6340.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ADMET	IC50	=	343.0	nM	6.46	Cytotoxicity against human Molt4/C8 cells	16996657
CCRF-CEM	IC50	=	379.0	nM	6.42	Cytotoxicity against human CEM cells	16996657
L1210	IC50	=	6340.0	nM	5.2	Cytotoxicity against human mouse L1210 cells	16996657

PubMed	DOI	Target Context	# Activities
18282710	10.1016/j.bmc.2008.02.009	Mus musculus	3
20064715	10.1016/j.bmcl.2009.12.076	ADMET	3
24139941	10.1016/j.bmc.2013.09.065	Plasmodium falciparum	3
18513966	10.1016/j.bmcl.2008.05.034	ATP-dependent translocase ABCB1	2
18513966	10.1016/j.bmcl.2008.05.034	No relevant target	2
18282710	10.1016/j.bmc.2008.02.009	Mycobacterium tuberculosis	2
20064715	10.1016/j.bmcl.2009.12.076	HL-60	2
20064715	10.1016/j.bmcl.2009.12.076	HSC-4	2
20064715	10.1016/j.bmcl.2009.12.076	HSC-2	2
16996657	10.1016/j.ejmech.2006.08.002	ADMET	1
16996657	10.1016/j.ejmech.2006.08.002	CCRF-CEM	1
16996657	10.1016/j.ejmech.2006.08.002	L1210	1
18282710	10.1016/j.bmc.2008.02.009	No relevant target	1
24139941	10.1016/j.bmc.2013.09.065	HepG2	1
24139941	10.1016/j.bmc.2013.09.065	Plasmodium berghei	1

Data from ChEMBL 36 via Core Engine