Compound Detail

CHEMBL4228166

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Cl.Cl.Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)CCC(=O)NCCCNCCCCNCCCNC(=O)c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4228166
Phase	Preclinical
Structure Type	MOL
InChI Key	YOLVQYSUPOOWMX-NATWCHRGSA-N
Parent Compound	CHEMBL4302154
Active Moiety	CHEMBL4302154

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

722.9

MW (Da)

3.29

ALogP

HBA

HBD

215.8

PSA (Å²)

0.04

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.42

Ki 1 meas. best 7.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HDAC1/REST corepressor 3 CHEMBL4296112	Ki	7.37	7.37	42.5	1
Lysine-specific histone demethylase 1A/REST corepressor CHEMBL4296114	IC50	5.42	5.42	3850.0	1
MCF7 CHEMBL387	IC50	4.4	4.4	39600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HDAC1/REST corepressor 3	Ki	=	42.52	nM	7.37	Inhibition of HDAC1/CoREST3 in HEK293 whole cell extract using fluorescent acety...	29496367
Lysine-specific histone demethylase 1A/REST corepressor	IC50	=	3850.0	nM	5.42	Inhibition of human recombinant LSD1/CoREST3 expressed in Escherichia coli using...	29496367
MCF7	IC50	=	39600.0	nM	4.4	Cytotoxic activity against human MCF7 cells after 24 hrs by MTT assay	29496367

PubMed	DOI	Target Context	# Activities
29496367	10.1016/j.bmcl.2018.02.034	MCF7	5
29496367	10.1016/j.bmcl.2018.02.034	Histone deacetylase	1
29496367	10.1016/j.bmcl.2018.02.034	Lysine-specific histone demethylase 1A/REST corepressor	1
29496367	10.1016/j.bmcl.2018.02.034	HDAC1/REST corepressor 3	1

Data from ChEMBL 36 via Core Engine