Compound Detail

CHEMBL4455179

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COc1ccc(Cn2cc3c(c2-c2ccc(OC)cc2)CCc2cnoc2-3)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4455179
Phase	Preclinical
Structure Type	MOL
InChI Key	JSHPAVXOZAPEHH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

386.4

MW (Da)

4.97

ALogP

HBA

HBD

49.4

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
VL51 CHEMBL5465458	IC50	5.96	5.96	1100.0	1
Unchecked CHEMBL612545	IC50	5.96	5.94	1100.0	2
SU-DHL10 CHEMBL4483268	IC50	5.77	5.77	1700.0	1
Tubulin CHEMBL2095182	IC50	5.7	5.7	2000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
VL51	IC50	=	1100.0	nM	5.96	Antiproliferative activity against human VL51 cells assessed as inhibition of ce...	36242921
Unchecked	IC50	=	1100.0	nM	5.96	Antiproliferative activity against human MINO cells assessed as inhibition of ce...	36242921
Unchecked	IC50	=	1200.0	nM	5.92	Antiproliferative activity against human HBL1 cells assessed as inhibition of ce...	36242921
SU-DHL10	IC50	=	1700.0	nM	5.77	Antiproliferative activity against human SU-DHL-10 cells assessed as inhibition ...	36242921
Tubulin	IC50	=	2000.0	nM	5.7	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