Compound Detail

CHEMBL4868123

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COCCOc1cc2ncnc(Sc3nc[nH]n3)c2cc1OCCOC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4868123
Phase	Preclinical
Structure Type	MOL
InChI Key	HQODWLCNCDNJDJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

377.4

MW (Da)

1.95

ALogP

HBA

HBD

104.3

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 6.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lysine-specific histone demethylase 1A CHEMBL6136	IC50	6.16	6.16	690.0	2
Epidermal growth factor receptor CHEMBL203	IC50	5.28	5.28	5210.0	1
MGC-803 CHEMBL3706566	IC50	5.04	5.04	9210.0	1
ECa-109 cell line CHEMBL614668	IC50	5.01	5.01	9650.0	1
BGC-823 CHEMBL614526	IC50	4.82	4.82	15320.0	1
HepG2 CHEMBL395	IC50	4.79	4.79	16220.0	1
NCI-H1650 CHEMBL1075518	IC50	4.76	4.76	17210.0	1
NCI-H1975 CHEMBL614348	IC50	4.58	4.58	26550.0	1
NCI-H460 CHEMBL396	IC50	4.55	4.55	28210.0	1
MCF7 CHEMBL387	IC50	4.41	4.41	38520.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lysine-specific histone demethylase 1A	IC50	=	690.0	nM	6.16	Inhibition of recombinant full length LSD1 (unknown origin) transfected in Esche...	34416665
Lysine-specific histone demethylase 1A	IC50	=	690.0	nM	6.16	Inhibition of LSD1 (unknown origin)	34915312
Epidermal growth factor receptor	IC50	=	5210.0	nM	5.28	Inhibition of EGFR (unknown origin)	34416665
MGC-803	IC50	=	9210.0	nM	5.04	Antiproliferative activity against human MGC-803 cells assessed as cell growth i...	34416665
ECa-109 cell line	IC50	=	9650.0	nM	5.01	Antiproliferative activity against human EC109 cells assessed as cell growth inh...	34416665
BGC-823	IC50	=	15320.0	nM	4.82	Antiproliferative activity against human BGC-823 cells assessed as cell growth i...	34416665
HepG2	IC50	=	16220.0	nM	4.79	Antiproliferative activity against human HepG2 cells assessed as cell growth inh...	34416665
NCI-H1650	IC50	=	17210.0	nM	4.76	Antiproliferative activity against human NCI-H1650 cells assessed as cell growth...	34416665
NCI-H1975	IC50	=	26550.0	nM	4.58	Antiproliferative activity against human NCI-H1975 cells assessed as cell growth...	34416665
NCI-H460	IC50	=	28210.0	nM	4.55	Antiproliferative activity against human NCI-H460 cells assessed as cell growth ...	34416665
MCF7	IC50	=	38520.0	nM	4.41	Antiproliferative activity against human MCF7 cells assessed as cell growth inhi...	34416665

PubMed	DOI	Target Context	# Activities
34416665	10.1016/j.ejmech.2021.113778	MGC-803	22
34416665	10.1016/j.ejmech.2021.113778	Lysine-specific histone demethylase 1A	4
34416665	10.1016/j.ejmech.2021.113778	Unchecked	3
34416665	10.1016/j.ejmech.2021.113778	ADMET	2
34915312	10.1016/j.ejmech.2021.114042	Lysine-specific histone demethylase 1A	1
34416665	10.1016/j.ejmech.2021.113778	No relevant target	1
34416665	10.1016/j.ejmech.2021.113778	GES1	1
34416665	10.1016/j.ejmech.2021.113778	BGC-823	1
34416665	10.1016/j.ejmech.2021.113778	HepG2	1
34416665	10.1016/j.ejmech.2021.113778	ECa-109 cell line	1
34416665	10.1016/j.ejmech.2021.113778	PC-3	1
34416665	10.1016/j.ejmech.2021.113778	NCI-H460	1
34416665	10.1016/j.ejmech.2021.113778	NCI-H1975	1
34416665	10.1016/j.ejmech.2021.113778	NCI-H1650	1
34416665	10.1016/j.ejmech.2021.113778	MCF7	1
34416665	10.1016/j.ejmech.2021.113778	Epidermal growth factor receptor	1
34416665	10.1016/j.ejmech.2021.113778	Glycogen synthase kinase-3 beta	1
34416665	10.1016/j.ejmech.2021.113778	Tyrosine-protein kinase BTK	1
34416665	10.1016/j.ejmech.2021.113778	Cyclin-dependent kinase 1	1
34416665	10.1016/j.ejmech.2021.113778	Amine oxidase [flavin-containing] B	1

Data from ChEMBL 36 via Core Engine