Compound Detail

CHEMBL518721

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CCN(CC)CCOc1ccc(C(=O)N2C/C(=C\c3ccc(Cl)cc3)C(=O)/C(=C/c3ccc(Cl)cc3)C2)cc1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL518721
Phase	Preclinical
Structure Type	MOL
InChI Key	JRZMOWPXVNFKAQ-LXAQYQKPSA-N
Parent Compound	CHEMBL1187758
Active Moiety	CHEMBL1187758

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

563.5

MW (Da)

6.91

ALogP

HBA

HBD

49.9

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.91

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	4.91	4.91	12300.0	1
ADMET CHEMBL612558	IC50	4.74	4.74	18300.0	1
L1210 CHEMBL386	IC50	4.33	4.33	47300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-CEM	IC50	=	12300.0	nM	4.91	Cytotoxicity against human CEM cells	16996657
ADMET	IC50	=	18300.0	nM	4.74	Cytotoxicity against human Molt4/C8 cells	16996657
L1210	IC50	=	47300.0	nM	4.33	Cytotoxicity against human mouse L1210 cells	16996657

PubMed	DOI	Target Context	# Activities
18282710	10.1016/j.bmc.2008.02.009	Mus musculus	4
20064715	10.1016/j.bmcl.2009.12.076	ADMET	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
20064715	10.1016/j.bmcl.2009.12.076	HSC-2	2
20064715	10.1016/j.bmcl.2009.12.076	HL-60	2
20064715	10.1016/j.bmcl.2009.12.076	HSC-4	2
24139941	10.1016/j.bmc.2013.09.065	Plasmodium falciparum	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
18513966	10.1016/j.bmcl.2008.05.034	L5178Y	1
18282710	10.1016/j.bmc.2008.02.009	Mycobacterium tuberculosis	1
18282710	10.1016/j.bmc.2008.02.009	No relevant target	1

Data from ChEMBL 36 via Core Engine