Compound Detail

CHEMBL5399911

Enter ChEMBL ID:

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

O=c1oc2ccccc2c(O)c1C(c1cccc(Oc2ccccc2)c1)c1c(O)c2ccccc2oc1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5399911
Phase	Preclinical
Structure Type	MOL
InChI Key	WFCWQCYAMXCVOL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

504.5

MW (Da)

6.28

ALogP

HBA

HBD

110.1

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 5.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SMMC-7721 CHEMBL613831	IC50	5.22	5.22	6000.0	1
MHCC97 CHEMBL5058621	IC50	5.16	5.16	7000.0	1
Bel-7402 CHEMBL614279	IC50	5.1	5.1	8000.0	1
Hep 3B2 CHEMBL4296437	IC50	5.05	5.05	9000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SMMC-7721	IC50	=	6000.0	nM	5.22	Antiproliferative activity against human SMMC-7721 cells assessed as reduction i...	38283214
MHCC97	IC50	=	7000.0	nM	5.16	Antiproliferative activity against human MHCC97 cells assessed as inhibition of ...	38283214
Bel-7402	IC50	=	8000.0	nM	5.1	Antiproliferative activity against human Bel-7402 cells assessed as reduction in...	38283214
Hep 3B2	IC50	=	9000.0	nM	5.05	Antiproliferative activity against human Hep3B cells assessed as reduction in ce...	38283214

PubMed	DOI	Target Context	# Activities
38283214	10.1039/d3md00511a	SMMC-7721	1
38283214	10.1039/d3md00511a	Bel-7402	1
38283214	10.1039/d3md00511a	MHCC97	1
38283214	10.1039/d3md00511a	Hep 3B2	1

Data from ChEMBL 36 via Core Engine