Compound Detail

CHEMBL517954

Enter ChEMBL ID:

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

COc1ccc(-c2c3c4ccccc4oc(=O)c3n3ccc4cc(OC)c(OC)cc4c23)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL517954
Phase	Preclinical
Structure Type	MOL
InChI Key	IEFQXIKWBQHCRX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

481.5

MW (Da)

6.05

ALogP

HBA

HBD

71.5

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vero CHEMBL391	IC50	5.33	5.33	4700.0	1
XC CHEMBL612812	IC50	5.25	5.25	5600.0	1
MDCK CHEMBL614068	IC50	5.25	5.25	5600.0	1
HeLa CHEMBL399	IC50	5.24	5.24	5700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vero	IC50	=	4700.0	nM	5.33	Cytotoxicity against african green monkey Vero cells assessed as inhibition of c...	11975488
XC	IC50	=	5600.0	nM	5.25	Cytotoxicity against rat XC cells assessed as inhibition of colony formation aft...	11975488
MDCK	IC50	=	5600.0	nM	5.25	Cytotoxicity against MDCK cells assessed as inhibition of colony formation after...	11975488
HeLa	IC50	=	5700.0	nM	5.24	Cytotoxicity against human HeLa cells assessed as inhibition of colony formation...	11975488

PubMed	DOI	Target Context	# Activities
11975488	10.1021/np0104525	HeLa	1
11975488	10.1021/np0104525	XC	1
11975488	10.1021/np0104525	Vero	1
11975488	10.1021/np0104525	MDCK	1

Data from ChEMBL 36 via Core Engine