Compound Detail

CHEMBL2334190

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Cc1ccc(Cn2cc(CSC(=S)N3CCNCC3)nn2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2334190
Phase	Preclinical
Structure Type	MOL
InChI Key	VBLBDLAOCVYISM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

347.5

MW (Da)

2.06

ALogP

HBA

HBD

46.0

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	4.7	4.7	19760.0	1
Lysine-specific histone demethylase 1A CHEMBL6136	IC50	4.54	4.54	28900.0	1
MCF7 CHEMBL387	IC50	4.27	4.27	53160.0	1
MGC-803 CHEMBL3706566	IC50	4.19	4.19	64270.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	19760.0	nM	4.7	Cytotoxicity against human PC3 cells assessed as growth inhibition after 72 hrs ...	23353743
Lysine-specific histone demethylase 1A	IC50	=	28900.0	nM	4.54	Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia co...	24131029
MCF7	IC50	=	53160.0	nM	4.27	Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs...	23353743
MGC-803	IC50	=	64270.0	nM	4.19	Cytotoxicity against human MGC803 cells assessed as growth inhibition after 72 h...	23353743

PubMed	DOI	Target Context	# Activities
23353743	10.1016/j.ejmech.2012.12.046	NON-PROTEIN TARGET	1
23353743	10.1016/j.ejmech.2012.12.046	PC-3	1
23353743	10.1016/j.ejmech.2012.12.046	MCF7	1
23353743	10.1016/j.ejmech.2012.12.046	MGC-803	1
24131029	10.1021/jm401002r	Lysine-specific histone demethylase 1A	1

Data from ChEMBL 36 via Core Engine