Compound Detail

CHEMBL5089751

Enter ChEMBL ID:

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

CCCC/C=C/CCCCCCCCCC1(O)CC(=O)C2=C(O)C(C)C(O)C(C)=C2O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5089751
Phase	Preclinical
Structure Type	MOL
InChI Key	VVZNRJGOKBDRJJ-BQYQJAHWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

434.6

MW (Da)

6.02

ALogP

HBA

HBD

87.0

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	IC50	5.75	5.75	1800.0	1
MDA-MB-231 CHEMBL400	IC50	5.17	5.17	6790.0	2
MCF7 CHEMBL387	IC50	4.76	4.76	17470.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	1800.0	nM	5.75	Inhibition of PTP1B (unknown origin)	33860662
MDA-MB-231	IC50	=	6790.0	nM	5.17	Antiproliferative activity against human MDA-MB-231 cells measured by MTT assay	33860662
MDA-MB-231	IC50	=	6790.0	nM	5.17	Cytotoxicity against human MDA-MB-231 cells measured by MTT assay	33860662
MCF7	IC50	=	17470.0	nM	4.76	Antiproliferative activity against human MCF-7 cells measured by MTT assay	33860662
MCF7	IC50	=	17470.0	nM	4.76	Cytotoxicity against human MCF-7 cells measured by MTT assay	33860662

PubMed	DOI	Target Context	# Activities
33860662	10.1021/acs.jmedchem.1c00085	MDA-MB-231	36
33860662	10.1021/acs.jmedchem.1c00085	MCF7	28
33860662	10.1021/acs.jmedchem.1c00085	Unchecked	15
33860662	10.1021/acs.jmedchem.1c00085	ADMET	1
33860662	10.1021/acs.jmedchem.1c00085	Tyrosine-protein phosphatase non-receptor type 1	1

Data from ChEMBL 36 via Core Engine