Compound Detail

CHEMBL4285307

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O=C1Nc2ccc(S(=O)(=O)N3CCOCC3)cc2/C1=N/c1ccc(C(=O)O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4285307
Phase	Preclinical
Structure Type	MOL
InChI Key	GBNKPKTWXUJTFL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

415.4

MW (Da)

1.48

ALogP

HBA

HBD

125.4

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	4.64	4.64	23080.0	1
HCT-116 CHEMBL394	IC50	4.63	4.63	23570.0	1
Unchecked CHEMBL612545	IC50	4.59	4.59	25660.0	1
MCF7 CHEMBL387	IC50	4.57	4.57	26730.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	23080.0	nM	4.64	Cytotoxicity against human HepG2 cells after 24 hrs by SRB assay	30096580
HCT-116	IC50	=	23570.0	nM	4.63	Cytotoxicity against human HCT116 cells after 24 hrs by SRB assay	30096580
Unchecked	IC50	=	25660.0	nM	4.59	Cytotoxicity against human Caco cells after 24 hrs by SRB assay	30096580
MCF7	IC50	=	26730.0	nM	4.57	Cytotoxicity against human MCF7 cells after 24 hrs by SRB assay	30096580

PubMed	DOI	Target Context	# Activities
30096580	10.1016/j.ejmech.2018.06.061	MCF7	1
30096580	10.1016/j.ejmech.2018.06.061	Unchecked	1
30096580	10.1016/j.ejmech.2018.06.061	HCT-116	1
30096580	10.1016/j.ejmech.2018.06.061	HepG2	1
30096580	10.1016/j.ejmech.2018.06.061	WI-38	1

Data from ChEMBL 36 via Core Engine