Compound Detail

CHEMBL2334499

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CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3ccccc3Cl)nn2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2334499
Phase	Preclinical
Structure Type	MOL
InChI Key	WMWXVNAFOVFWIQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

468.1

MW (Da)

4.05

ALogP

HBA

HBD

63.5

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MGC-803 CHEMBL3706566	IC50	6.31	6.31	490.0	1
MCF7 CHEMBL387	IC50	5.21	5.21	6090.0	1
Lysine-specific histone demethylase 1A CHEMBL6136	IC50	4.94	4.94	11500.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.92	4.92	11930.0	1
PC-3 CHEMBL390	IC50	4.91	4.91	12450.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MGC-803	IC50	=	490.0	nM	6.31	Cytotoxicity against human MGC803 cells assessed as growth inhibition after 72 h...	23353743
MCF7	IC50	=	6090.0	nM	5.21	Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs...	23353743
Lysine-specific histone demethylase 1A	IC50	=	11500.0	nM	4.94	Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia co...	24131029
NON-PROTEIN TARGET	IC50	=	11930.0	nM	4.92	Cytotoxicity against human EC109 cells assessed as growth inhibition after 72 hr...	23353743
PC-3	IC50	=	12450.0	nM	4.91	Cytotoxicity against human PC3 cells assessed as growth inhibition after 72 hrs ...	23353743

PubMed	DOI	Target Context	# Activities
23353743	10.1016/j.ejmech.2012.12.046	MGC-803	35
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
24131029	10.1021/jm401002r	Lysine-specific histone demethylase 1A	1

Data from ChEMBL 36 via Core Engine