Compound Detail

CHEMBL5618579

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CCCOc1ccc2c(OCCCCCCCC(=O)NO)cc(=O)oc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5618579
Phase	Preclinical
Structure Type	MOL
InChI Key	WLQZXUQQDSCMRW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

377.4

MW (Da)

3.81

ALogP

HBA

HBD

98.0

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 9.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 1 CHEMBL325	IC50	9.32	9.32	0.5	1
MCF7 CHEMBL387	IC50	6.14	6.14	730.0	1
A549 CHEMBL392	IC50	6.14	6.14	730.0	1
MDA-MB-231 CHEMBL400	IC50	6.14	6.14	730.0	1
NCI-H157 CHEMBL614783	IC50	6.14	6.14	730.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 1	IC50	=	0.48	nM	9.32	Inhibition of HDAC1 (unknown origin)	37875056
A549	IC50	=	730.0	nM	6.14	Antiproliferative activity against human A549 cells	37875056
MDA-MB-231	IC50	=	730.0	nM	6.14	Antiproliferative activity against human MDA-MB-231 cells	37875056
MCF7	IC50	=	730.0	nM	6.14	Antiproliferative activity against human MCF7 cells	37875056
NCI-H157	IC50	=	730.0	nM	6.14	Antiproliferative activity against human NCI-H157 cells	37875056

PubMed	DOI	Target Context	# Activities
37875056	10.1016/j.ejmech.2023.115879	A549	1
37875056	10.1016/j.ejmech.2023.115879	MDA-MB-231	1
37875056	10.1016/j.ejmech.2023.115879	Histone deacetylase 1	1
37875056	10.1016/j.ejmech.2023.115879	MCF7	1
37875056	10.1016/j.ejmech.2023.115879	L02	1
37875056	10.1016/j.ejmech.2023.115879	NCI-H157	1
37875056	10.1016/j.ejmech.2023.115879	BEAS-2B	1

Data from ChEMBL 36 via Core Engine