Compound Detail

CHEMBL2334502

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COc1ccc(Cn2cc(CSC(=S)N3CCN(C(=O)OC(C)(C)C)CC3)nn2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2334502
Phase	Preclinical
Structure Type	MOL
InChI Key	IVGJIBAVOFTOOK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

463.6

MW (Da)

3.41

ALogP

HBA

HBD

72.7

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.3	5.3	4960.0	1
Lysine-specific histone demethylase 1A CHEMBL6136	IC50	4.74	4.74	18400.0	1
MGC-803 CHEMBL3706566	IC50	4.64	4.64	22830.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.43	4.43	36840.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	4960.0	nM	5.3	Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs...	23353743
Lysine-specific histone demethylase 1A	IC50	=	18400.0	nM	4.74	Inhibition of human recombinant LSD1 (157 to 852 aa) expressed in Escherichia co...	24131029
MGC-803	IC50	=	22830.0	nM	4.64	Cytotoxicity against human MGC803 cells assessed as growth inhibition after 72 h...	23353743
NON-PROTEIN TARGET	IC50	=	36840.0	nM	4.43	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