Compound Detail

CHEMBL5287732

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Cc1cc(-c2cnn(C)c2)cc([C@@H]2CCN(C(=O)c3cc(C(C)C)n[nH]3)C2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5287732
Phase	Preclinical
Structure Type	MOL
InChI Key	LNMSTPSCCSYARO-OAHLLOKOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

378.5

MW (Da)

3.27

ALogP

HBA

HBD

79.7

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 9.08

EC50 1 meas. best 6.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lysine-specific demethylase 5A CHEMBL2424504	IC50	9.08	7.56	0.8	3
Lysine-specific demethylase 5C CHEMBL2163176	IC50	7.6	7.6	25.0	1
PC-9 CHEMBL614102	EC50	6.02	6.02	960.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lysine-specific demethylase 5A	IC50	=	0.84	nM	9.08	KDM5 Enzyme Assay: Full length KDM5A enzyme was expressed and purified inhouse. ...	-
Lysine-specific demethylase 5C	IC50	=	25.0	nM	7.6	Inhibition of KDM5C (unknown origin ) by Alphascreen assay	34555614
Lysine-specific demethylase 5A	IC50	=	160.0	nM	6.8	Inhibition of KDM5A (unknown origin ) by Alphascreen assay	34555614
Lysine-specific demethylase 5A	IC50	=	160.0	nM	6.8	Inhibition of KDM5A (unknown origin ) demethylase activity	34555614
PC-9	EC50	=	960.0	nM	6.02	Antiproliferative activity against human PC-9 cells assessed as reduction in cel...	34555614

PubMed	DOI	Target Context	# Activities
34555614	10.1016/j.ejmech.2021.113855	Lysine-specific demethylase 5A	2
34555614	10.1016/j.ejmech.2021.113855	Lysine-specific demethylase 5C	1
34555614	10.1016/j.ejmech.2021.113855	PC-9	1

Data from ChEMBL 36 via Core Engine