Compound Detail

CHEMBL4863877

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CN1N=C(c2ccc(S(C)(=O)=O)cc2)C(c2ccc(S(C)(=O)=O)cc2)c2c1c1ccccc1c1nc3ccccc3nc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4863877
Phase	Preclinical
Structure Type	MOL
InChI Key	INFPFLMIMFRQPY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

606.7

MW (Da)

5.73

ALogP

HBA

HBD

109.7

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	4.35	4.35	44680.0	1
MCF7 CHEMBL387	IC50	4.2	4.2	62740.0	1
KB CHEMBL398	IC50	4.2	4.2	62480.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	44680.0	nM	4.35	Cytotoxicity against human HepG2 cells assessed as cell viability measured by MT...	33895275
KB	IC50	=	62480.0	nM	4.2	Cytotoxicity against human KB cells assessed as cell viability measured by MTT a...	33895275
MCF7	IC50	=	62740.0	nM	4.2	Cytotoxicity against human MCF7 cells assessed as cell viability measured by MTT...	33895275

PubMed	DOI	Target Context	# Activities
33895275	10.1016/j.bmcl.2021.128054	KB	1
33895275	10.1016/j.bmcl.2021.128054	HepG2	1
33895275	10.1016/j.bmcl.2021.128054	Unchecked	1
33895275	10.1016/j.bmcl.2021.128054	MCF7	1
33895275	10.1016/j.bmcl.2021.128054	HEK293	1
33895275	10.1016/j.bmcl.2021.128054	Staphylococcus aureus	1
33895275	10.1016/j.bmcl.2021.128054	Bacillus subtilis	1
33895275	10.1016/j.bmcl.2021.128054	Limosilactobacillus fermentum	1
33895275	10.1016/j.bmcl.2021.128054	Escherichia	1
33895275	10.1016/j.bmcl.2021.128054	Pseudomonas aeruginosa	1
33895275	10.1016/j.bmcl.2021.128054	Salmonella enterica	1
33895275	10.1016/j.bmcl.2021.128054	Candida albicans	1

Data from ChEMBL 36 via Core Engine