Compound Detail

CHEMBL2334498

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CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(F)cc3)nn2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2334498
Phase	Preclinical
Structure Type	MOL
InChI Key	NQHOGTBAFSEUAZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

451.6

MW (Da)

3.54

ALogP

HBA

HBD

63.5

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.71

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MGC-803 CHEMBL3706566	IC50	5.71	5.71	1930.0	1
MCF7 CHEMBL387	IC50	5.48	5.48	3340.0	1
Lysine-specific histone demethylase 1A CHEMBL6136	IC50	4.67	4.67	21600.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.23	4.23	58900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MGC-803	IC50	=	1930.0	nM	5.71	Cytotoxicity against human MGC803 cells assessed as growth inhibition after 72 h...	23353743
MCF7	IC50	=	3340.0	nM	5.48	Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs...	23353743
Lysine-specific histone demethylase 1A	IC50	=	21600.0	nM	4.67	Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia co...	24131029
NON-PROTEIN TARGET	IC50	=	58900.0	nM	4.23	Cytotoxicity against human EC109 cells assessed as growth inhibition after 72 hr...	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