Compound Detail

CHEMBL5180206

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O=C(CC(CC(=O)NC1Cc2ccccc2C1)c1ccc(Cl)cc1)NCCN1CCCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5180206
Phase	Preclinical
Structure Type	MOL
InChI Key	XIJVSXOHZZEEAH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

468.0

MW (Da)

4.09

ALogP

HBA

HBD

61.4

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 4.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	4.55	4.55	28020.0	1
MCF7 CHEMBL387	IC50	4.45	4.45	35460.0	1
L02 CHEMBL4296457	IC50	4.15	4.15	70390.0	1
HeLa CHEMBL399	IC50	4.06	4.06	86210.0	1
MGC-803 CHEMBL3706566	IC50	4.05	4.05	89100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	28020.0	nM	4.55	Cytotoxicity against human A549 cells assessed as cell growth inhibition	35809817
MCF7	IC50	=	35460.0	nM	4.45	Cytotoxicity against human MCF7 cells assessed as cell growth inhibition	35809817
L02	IC50	=	70390.0	nM	4.15	Cytotoxicity against human L02 cells assessed as cell growth inhibition	35809817
HeLa	IC50	=	86210.0	nM	4.06	Cytotoxicity against human HeLa cells assessed as cell growth inhibition	35809817
MGC-803	IC50	=	89100.0	nM	4.05	Cytotoxicity against human MGC-803 cells assessed as cell growth inhibition	35809817

PubMed	DOI	Target Context	# Activities
35809817	10.1016/j.bmcl.2022.128880	Adenosylhomocysteinase	2
35809817	10.1016/j.bmcl.2022.128880	MCF7	1
35809817	10.1016/j.bmcl.2022.128880	A549	1
35809817	10.1016/j.bmcl.2022.128880	HeLa	1
35809817	10.1016/j.bmcl.2022.128880	MGC-803	1
35809817	10.1016/j.bmcl.2022.128880	L02	1

Data from ChEMBL 36 via Core Engine