Compound Detail

CHEMBL5406191

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=C(NO)c1ccc(CNC(=O)c2ccnc(-c3ccc(N4CCOCC4)c(Cl)c3)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5406191
Phase	Preclinical
Structure Type	MOL
InChI Key	SCCJOEOENYEKKI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

466.9

MW (Da)

3.29

ALogP

HBA

HBD

103.8

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 8 meas. best 8.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 1 CHEMBL325	IC50	8.72	8.72	1.9	1
MOLT-4 CHEMBL614177	IC50	6.39	6.39	410.0	1
HCT-116 CHEMBL394	IC50	6.09	6.09	820.0	1
THP-1 CHEMBL614245	IC50	5.97	5.97	1070.0	1
MGC-803 CHEMBL3706566	IC50	5.91	5.91	1220.0	1
MV4-11 CHEMBL613835	IC50	5.88	5.88	1330.0	1
A549 CHEMBL392	IC50	5.38	5.38	4210.0	1
Lysine-specific histone demethylase 1A CHEMBL6136	IC50	5.29	5.29	5130.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 1	IC50	=	1.91	nM	8.72	Inhibition of C-terminal FLAG tagged recombinant human HDAC1 expressed in Sf9 ce...	37086699
MOLT-4	IC50	=	410.0	nM	6.39	Antiproliferative activity against human MOLT-4 cells assessed as inhibition of ...	37086699
HCT-116	IC50	=	820.0	nM	6.09	Antiproliferative activity against human HCT-116 cells assessed as inhibition of...	37086699
THP-1	IC50	=	1070.0	nM	5.97	Antiproliferative activity against human THP-1 cells assessed as inhibition of c...	37086699
MGC-803	IC50	=	1220.0	nM	5.91	Antiproliferative activity against human MGC-803 cells assessed as inhibition of...	37086699
MV4-11	IC50	=	1330.0	nM	5.88	Antiproliferative activity against human MV4-11 cells assessed as inhibition of ...	37086699
A549	IC50	=	4210.0	nM	5.38	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	37086699
Lysine-specific histone demethylase 1A	IC50	=	5130.0	nM	5.29	Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by ...	37086699

PubMed	DOI	Target Context	# Activities
37086699	10.1016/j.ejmech.2023.115367	Lysine-specific histone demethylase 1A	1
37086699	10.1016/j.ejmech.2023.115367	Histone deacetylase 1	1
37086699	10.1016/j.ejmech.2023.115367	THP-1	1
37086699	10.1016/j.ejmech.2023.115367	MGC-803	1
37086699	10.1016/j.ejmech.2023.115367	A549	1
37086699	10.1016/j.ejmech.2023.115367	HCT-116	1
37086699	10.1016/j.ejmech.2023.115367	MOLT-4	1
37086699	10.1016/j.ejmech.2023.115367	MV4-11	1
37086699	10.1016/j.ejmech.2023.115367	GES1	1

Data from ChEMBL 36 via Core Engine