Compound Detail

CHEMBL4581544

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COc1ccc(Cn2cc3c(c2-c2cc(OC)c(OC)c(OC)c2)CCc2cnoc2-3)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4581544
Phase	Preclinical
Structure Type	MOL
InChI Key	JXWDOVBKIROIIP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

446.5

MW (Da)

4.99

ALogP

HBA

HBD

67.9

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
VL51 CHEMBL5465458	IC50	6.57	6.57	270.0	1
Unchecked CHEMBL612545	IC50	6.43	6.38	370.0	2
SU-DHL10 CHEMBL4483268	IC50	6.3	6.3	500.0	1
MCF7 CHEMBL387	IC50	6.22	6.22	600.0	1
Tubulin CHEMBL2095182	IC50	5.5	5.5	3200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
VL51	IC50	=	270.0	nM	6.57	Antiproliferative activity against human VL51 cells assessed as inhibition of ce...	36242921
Unchecked	IC50	=	370.0	nM	6.43	Antiproliferative activity against human MINO cells assessed as inhibition of ce...	36242921
Unchecked	IC50	=	470.0	nM	6.33	Antiproliferative activity against human HBL1 cells assessed as inhibition of ce...	36242921
SU-DHL10	IC50	=	500.0	nM	6.3	Antiproliferative activity against human SU-DHL-10 cells assessed as inhibition ...	36242921
MCF7	IC50	=	600.0	nM	6.22	Cytotoxicity against human MCF7 cells assessed as cell growth inhibition	36242921
Tubulin	IC50	=	3200.0	nM	5.5	Inhibition of tubulin assembly (unknown origin)	36242921

PubMed	DOI	Target Context	# Activities
36242921	10.1016/j.ejmech.2022.114744	Unchecked	4
36242921	10.1016/j.ejmech.2022.114744	VL51	2
36242921	10.1016/j.ejmech.2022.114744	SU-DHL10	2
36242921	10.1016/j.ejmech.2022.114744	Tubulin	2
27428868	10.1021/acs.jmedchem.6b00777	Panel NCI-60 (60 carcinoma cell lines)	1
36242921	10.1016/j.ejmech.2022.114744	MCF7	1

Data from ChEMBL 36 via Core Engine