Compound Detail

CHEMBL5177844

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CCN(CC)CCNC(=O)CC(CC(=O)NC1Cc2ccccc2C1)c1ccc(Cl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5177844
Phase	Preclinical
Structure Type	MOL
InChI Key	IYAXDMJQDRLURS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

456.0

MW (Da)

3.95

ALogP

HBA

HBD

61.4

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 5.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosylhomocysteinase CHEMBL2664	IC50	5.43	5.43	3680.0	1
A549 CHEMBL392	IC50	4.31	4.31	48610.0	1
HeLa CHEMBL399	IC50	4.3	4.3	50540.0	1
MCF7 CHEMBL387	IC50	4.12	4.12	74990.0	1
L02 CHEMBL4296457	IC50	4.12	4.12	76730.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosylhomocysteinase	IC50	=	3680.0	nM	5.43	Inhibition of SAH hydrolase (unknown origin)	35809817
A549	IC50	=	48610.0	nM	4.31	Cytotoxicity against human A549 cells assessed as cell growth inhibition	35809817
HeLa	IC50	=	50540.0	nM	4.3	Cytotoxicity against human HeLa cells assessed as cell growth inhibition	35809817
MCF7	IC50	=	74990.0	nM	4.12	Cytotoxicity against human MCF7 cells assessed as cell growth inhibition	35809817
L02	IC50	=	76730.0	nM	4.12	Cytotoxicity against human L02 cells assessed as cell growth inhibition	35809817

PubMed	DOI	Target Context	# Activities
35809817	10.1016/j.bmcl.2022.128880	Adenosylhomocysteinase	3
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