Compound Detail

CHEMBL3329552

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COc1ccc(NC(=S)Nn2c(S)nnc2-c2ccncc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3329552
Phase	Preclinical
Structure Type	MOL
InChI Key	YDJPJOTWQKZIGD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

358.4

MW (Da)

2.58

ALogP

HBA

HBD

76.9

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	5.89	5.89	1299.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.78	5.67	1672.0	4
NUGC CHEMBL614207	IC50	5.74	5.74	1824.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	1299.0	nM	5.89	Cytotoxicity against human HepG2 cells after 24 hrs by SRB assay	25147148
NON-PROTEIN TARGET	IC50	=	1672.0	nM	5.78	Cytotoxicity against human MCF cells after 24 hrs by SRB assay	25147148
NUGC	IC50	=	1824.0	nM	5.74	Cytotoxicity against human NUGC cells after 24 hrs by SRB assay	25147148
NON-PROTEIN TARGET	IC50	=	2288.0	nM	5.64	Cytotoxicity against human DLD1 cells after 24 hrs by SRB assay	25147148
NON-PROTEIN TARGET	IC50	=	2269.0	nM	5.64	Cytotoxicity against human HONE1 cells after 24 hrs by SRB assay	25147148
NON-PROTEIN TARGET	IC50	=	2371.0	nM	5.62	Cytotoxicity against human HA22T cells after 24 hrs by SRB assay	25147148

PubMed	DOI	Target Context	# Activities
25147148	10.1016/j.ejmech.2014.08.047	NON-PROTEIN TARGET	5
25147148	10.1016/j.ejmech.2014.08.047	NUGC	1
25147148	10.1016/j.ejmech.2014.08.047	HepG2	1

Data from ChEMBL 36 via Core Engine