Compound Detail

CHEMBL5204771

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Cn1c(C(=O)Nc2cccc3c2CCCN3Cc2ccc(OC3CCNCC3)cc2)cc2sccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5204771
Phase	Preclinical
Structure Type	MOL
InChI Key	PWCFBPOHRCMWLV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

500.7

MW (Da)

5.58

ALogP

HBA

HBD

58.5

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 6.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lysine-specific histone demethylase 1A CHEMBL6136	IC50	6.72	6.72	190.0	2
A549 CHEMBL392	IC50	5.28	5.28	5300.0	1
MCF7 CHEMBL387	IC50	5.16	5.16	6910.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lysine-specific histone demethylase 1A	IC50	=	190.0	nM	6.72	Inhibition of recombinant human KDM1A using fluorogenic substrate incubated for ...	35101649
Lysine-specific histone demethylase 1A	IC50	=	190.0	nM	6.72	Inhibition of LSD1 (unknown origin)	34915312
A549	IC50	=	5300.0	nM	5.28	Antiproliferative activity against human A549 cells assessed as cell growth inhi...	34915312
MCF7	IC50	=	6910.0	nM	5.16	Antiproliferative activity against human MCF7 cells assessed as cell growth inhi...	34915312

PubMed	DOI	Target Context	# Activities
35101649	10.1016/j.ejmech.2022.114143	Lysine-specific histone demethylase 1A	1
34915312	10.1016/j.ejmech.2021.114042	Lysine-specific histone demethylase 1A	1
34915312	10.1016/j.ejmech.2021.114042	A549	1
34915312	10.1016/j.ejmech.2021.114042	MCF7	1

Data from ChEMBL 36 via Core Engine