Compound Detail

CHEMBL4289297

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O=C1Nc2ccc(S(=O)(=O)N3CCOCC3)cc2/C1=N/NS(=O)(=O)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4289297
Phase	Preclinical
Structure Type	MOL
InChI Key	XJJGMOGFMVUMGX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

450.5

MW (Da)

0.34

ALogP

HBA

HBD

134.2

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.88

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	4.88	4.88	13260.0	1
Unchecked CHEMBL612545	IC50	4.78	4.78	16440.0	1
HepG2 CHEMBL395	IC50	4.62	4.62	23890.0	1
MCF7 CHEMBL387	IC50	4.6	4.6	25310.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	13260.0	nM	4.88	Cytotoxicity against human HCT116 cells after 24 hrs by SRB assay	30096580
Unchecked	IC50	=	16440.0	nM	4.78	Cytotoxicity against human Caco cells after 24 hrs by SRB assay	30096580
HepG2	IC50	=	23890.0	nM	4.62	Cytotoxicity against human HepG2 cells after 24 hrs by SRB assay	30096580
MCF7	IC50	=	25310.0	nM	4.6	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