Compound Detail

CHEMBL5199394

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CCN(CC)CCNC(=O)CC(CC(=O)N(C)C1Cc2ccccc2C1)c1ccc(Cl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5199394
Phase	Preclinical
Structure Type	MOL
InChI Key	HYKXZLSJHPXQOT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

470.1

MW (Da)

4.29

ALogP

HBA

HBD

52.6

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 4.67

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	4.67	4.67	21360.0	1
MCF7 CHEMBL387	IC50	4.54	4.54	28780.0	1
HeLa CHEMBL399	IC50	4.32	4.32	48130.0	1
L02 CHEMBL4296457	IC50	4.25	4.25	56480.0	1
MGC-803 CHEMBL3706566	IC50	4.09	4.09	81200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	21360.0	nM	4.67	Cytotoxicity against human A549 cells assessed as cell growth inhibition	35809817
MCF7	IC50	=	28780.0	nM	4.54	Cytotoxicity against human MCF7 cells assessed as cell growth inhibition	35809817
HeLa	IC50	=	48130.0	nM	4.32	Cytotoxicity against human HeLa cells assessed as cell growth inhibition	35809817
L02	IC50	=	56480.0	nM	4.25	Cytotoxicity against human L02 cells assessed as cell growth inhibition	35809817
MGC-803	IC50	=	81200.0	nM	4.09	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