Compound Detail

CHEMBL3329550

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Cc1nn2c(-c3ccncc3)nnc2s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3329550
Phase	Preclinical
Structure Type	MOL
InChI Key	DHZVOFWMIATXQZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

217.3

MW (Da)

1.56

ALogP

HBA

HBD

56.0

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 6.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.66	6.012	219.0	5
NUGC CHEMBL614207	IC50	5.66	5.66	2188.0	1
HepG2 CHEMBL395	IC50	5.56	5.56	2735.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	219.0	nM	6.66	Cytotoxicity against human MCF cells after 24 hrs by SRB assay	25147148
NON-PROTEIN TARGET	IC50	=	650.0	nM	6.19	Cytotoxicity against human WI38 cells after 24 hrs by SRB assay	25147148
NON-PROTEIN TARGET	IC50	=	1078.0	nM	5.97	Cytotoxicity against human HONE1 cells after 24 hrs by SRB assay	25147148
NON-PROTEIN TARGET	IC50	=	1723.0	nM	5.76	Cytotoxicity against human HA22T cells after 24 hrs by SRB assay	25147148
NUGC	IC50	=	2188.0	nM	5.66	Cytotoxicity against human NUGC cells after 24 hrs by SRB assay	25147148
HepG2	IC50	=	2735.0	nM	5.56	Cytotoxicity against human HepG2 cells after 24 hrs by SRB assay	25147148
NON-PROTEIN TARGET	IC50	=	3285.0	nM	5.48	Cytotoxicity against human DLD1 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