Compound Detail

CHEMBL52101

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COc1ccc(Nc2c3ccccc3nc3ccccc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL52101
Phase	Preclinical
Structure Type	MOL
InChI Key	QQQZGKVRDOCMAW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

300.4

MW (Da)

5.14

ALogP

HBA

HBD

34.1

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 8 meas. best 5.94

EC50 1 meas. best 5.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lysine-specific histone demethylase 1A CHEMBL6136	IC50	5.94	5.94	1160.0	1
MCF7 CHEMBL387	IC50	5.91	5.91	1228.0	1
HepG2 CHEMBL395	IC50	5.83	5.83	1473.0	1
B16-F10 CHEMBL612656	IC50	5.67	5.67	2135.0	1
HeLa CHEMBL399	IC50	5.44	5.44	3667.0	1
Unchecked CHEMBL612545	EC50	5.05	5.05	8990.0	1
Unchecked CHEMBL612545	IC50	4.62	4.4467	23700.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lysine-specific histone demethylase 1A	IC50	=	1160.0	nM	5.94	Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL...	36913900
MCF7	IC50	=	1228.0	nM	5.91	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	34455231
HepG2	IC50	=	1473.0	nM	5.83	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	34455231
B16-F10	IC50	=	2135.0	nM	5.67	Antiproliferative activity against mouse B16-F10 cells assessed as reduction in ...	34455231
HeLa	IC50	=	3667.0	nM	5.44	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	34455231
Unchecked	EC50	=	8990.0	nM	5.05	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Unchecked	IC50	=	23700.0	nM	4.62	PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t...	-
Unchecked	IC50	=	35440.0	nM	4.45	PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S...	-
Unchecked	IC50	=	53817.0	nM	4.27	PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi...	-

PubMed	DOI	Target Context	# Activities
7205885	10.1021/jm00134a009	Nucleic Acid	2
7205885	10.1021/jm00134a009	Mus musculus	2
3820217	10.1021/jm00386a006	L1210	2
36913900	10.1016/j.ejmech.2023.115255	Lysine-specific histone demethylase 1A	2
7205885	10.1021/jm00134a009	No relevant target	1
7205885	10.1021/jm00134a009	Calf thymus DNA	1
7120279	10.1021/jm00350a004	L1210	1
7069706	10.1021/jm00345a015	L1210	1
7069706	10.1021/jm00345a015	Mus sp.	1
7069706	10.1021/jm00345a015	No relevant target	1
34455231	10.1016/j.bmc.2021.116376	B16-F10	1
34455231	10.1016/j.bmc.2021.116376	HepG2	1
34455231	10.1016/j.bmc.2021.116376	HeLa	1
34455231	10.1016/j.bmc.2021.116376	MCF7	1

Data from ChEMBL 36 via Core Engine