Compound Detail

CHEMBL3329554

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S=C(Nc1ccc(Br)cc1)Nn1c(S)nnc1-c1ccncc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3329554
Phase	Preclinical
Structure Type	MOL
InChI Key	ZTOCEZUUTWYZSH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

407.3

MW (Da)

3.33

ALogP

HBA

HBD

67.7

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 5.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.89	5.69	1288.0	5
HepG2 CHEMBL395	IC50	5.56	5.56	2782.0	1
NUGC CHEMBL614207	IC50	5.48	5.48	3289.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	1288.0	nM	5.89	Cytotoxicity against human WI38 cells after 24 hrs by SRB assay	25147148
NON-PROTEIN TARGET	IC50	=	1592.0	nM	5.8	Cytotoxicity against human MCF cells after 24 hrs by SRB assay	25147148
NON-PROTEIN TARGET	IC50	=	1684.0	nM	5.77	Cytotoxicity against human HONE1 cells after 24 hrs by SRB assay	25147148
HepG2	IC50	=	2782.0	nM	5.56	Cytotoxicity against human HepG2 cells after 24 hrs by SRB assay	25147148
NON-PROTEIN TARGET	IC50	=	3196.0	nM	5.5	Cytotoxicity against human HA22T cells after 24 hrs by SRB assay	25147148
NON-PROTEIN TARGET	IC50	=	3270.0	nM	5.49	Cytotoxicity against human DLD1 cells after 24 hrs by SRB assay	25147148
NUGC	IC50	=	3289.0	nM	5.48	Cytotoxicity against human NUGC 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