Compound Detail

CHEMBL56459

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c1ccc(CNc2cc3c4ccccc4nc-3c[nH]2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL56459
Phase	Preclinical
Structure Type	MOL
InChI Key	QZDZXGGJFUWTSG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

273.3

MW (Da)

4.28

ALogP

HBA

HBD

40.7

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.96	6.8	110.0	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	110.0	nM	6.96	Cytotoxicity against human HeLaS3 cells after 24 to 72 hrs by MTT assay	21752645
NON-PROTEIN TARGET	IC50	=	110.0	nM	6.96	Cytotoxicity against human HeLaS3 cells after 24 to 72 hrs by MTT assay	22520257
NON-PROTEIN TARGET	IC50	=	120.0	nM	6.92	Antitumor activity against human HeLaS3 cells after 24 to 72 hrs by MTT assay	21194810
NON-PROTEIN TARGET	IC50	=	440.0	nM	6.36	Cytotoxicity against mouse Sarcoma 180 cells after 24 to 72 hrs by MTT assay	22520257

PubMed	DOI	Target Context	# Activities
21194810	10.1016/j.ejmech.2010.11.044	Molecular identity unknown	26
22520257	10.1016/j.bmcl.2012.03.077	Molecular identity unknown	12
21194810	10.1016/j.ejmech.2010.11.044	HeLa S3	5
22520257	10.1016/j.bmcl.2012.03.077	HeLa S3	2
22520257	10.1016/j.bmcl.2012.03.077	NON-PROTEIN TARGET	2
1331452	10.1021/jm00100a004	GABA-A receptor; anion channel	1
2842507	10.1021/jm00117a029	Unchecked	1
21194810	10.1016/j.ejmech.2010.11.044	NON-PROTEIN TARGET	1
21752645	10.1016/j.bmcl.2011.06.061	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine