Compound Detail

CHEMBL409088

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COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)c(-c3ccc(OC)c(O)c3)oc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL409088
Phase	Preclinical
Structure Type	MOL
InChI Key	DQUBHUDLUYTBJM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

464.5

MW (Da)

5.08

ALogP

HBA

HBD

96.6

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	7.41	7.395	39.0	2
HUVEC CHEMBL613979	IC50	7.39	7.37	41.0	2
Tubulin CHEMBL2094134	IC50	5.89	5.89	1300.0	1
Unchecked CHEMBL612545	IC50	5.89	5.89	1300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	39.0	nM	7.41	Antiproliferative activity against human MCF7 cells assessed after 48 hrs by spe...	21774499
HUVEC	IC50	=	41.0	nM	7.39	Antiproliferative activity against HUVEC grown in absence of growth factors afte...	21774499
MCF7	IC50	=	42.0	nM	7.38	Inhibitory concentration against the growth of MCF-7 human breast carcinoma cell...	12036378
HUVEC	IC50	=	45.0	nM	7.35	Antiproliferative activity against HUVEC grown in presence of growth factors aft...	21774499
Tubulin	IC50	=	1300.0	nM	5.89	Inhibition of tubulin (10 uM) polymerization, after a 20 min incubation at 30 de...	12036378
Unchecked	IC50	=	1300.0	nM	5.89	Inhibition of tubulin polymerization by spectrophotometry	21774499

PubMed	DOI	Target Context	# Activities
21774499	10.1021/jm200454y	HUVEC	3
12036378	10.1021/jm020077t	Tubulin	2
12036378	10.1021/jm020077t	MCF7	1
21774499	10.1021/jm200454y	MCF7	1
21774499	10.1021/jm200454y	Unchecked	1

Data from ChEMBL 36 via Core Engine