Compound Detail

CHEMBL227474

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CC[N+](C)(CC)CCOc1ccc(C(=O)N2C/C(=C\c3ccc(Cl)cc3)C(=O)/C(=C/c3ccc(Cl)cc3)C2)cc1.[I-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL227474
Phase	Preclinical
Structure Type	MOL
InChI Key	CVHPAZARXLWJHA-RAHOQTEXSA-M
Parent Compound	CHEMBL1182279
Active Moiety	CHEMBL1182279

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

578.6

MW (Da)

7.05

ALogP

HBA

HBD

46.6

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ADMET CHEMBL612558	IC50	4.25	4.25	55800.0	1
CCRF-CEM CHEMBL382	IC50	4.15	4.15	71200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ADMET	IC50	=	55800.0	nM	4.25	Cytotoxicity against human Molt4/C8 cells	16996657
CCRF-CEM	IC50	=	71200.0	nM	4.15	Cytotoxicity against human CEM 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
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
18513966	10.1016/j.bmcl.2008.05.034	No relevant target	1
18282710	10.1016/j.bmc.2008.02.009	No relevant target	1
18282710	10.1016/j.bmc.2008.02.009	Mycobacterium tuberculosis	1

Data from ChEMBL 36 via Core Engine