Compound Detail

CHEMBL4780261

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COc1cc(/C=C\c2cc3cc(F)ccc3s2)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4780261
Phase	Preclinical
Structure Type	MOL
InChI Key	JFQFQAFZDJJPBB-XQRVVYSFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

344.4

MW (Da)

5.24

ALogP

HBA

HBD

27.7

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.42

EC50 1 meas. best 6.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RL CHEMBL2366175	IC50	7.42	7.42	38.0	1
A2780 CHEMBL614004	IC50	6.7	6.7	200.0	1
MIA PaCa-2 CHEMBL614725	IC50	6.7	6.7	200.0	1
Tubulin CHEMBL2095182	EC50	6.28	6.28	523.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RL	IC50	=	38.0	nM	7.42	Antiproliferative activity against human RL cells assessed as reduction in cell ...	33618157
A2780	IC50	=	200.0	nM	6.7	Antiproliferative activity against human A2780 cells assessed as reduction in ce...	33618157
MIA PaCa-2	IC50	=	200.0	nM	6.7	Antiproliferative activity against human MIA PaCa-2 cells assessed as reduction ...	33618157
Tubulin	EC50	=	523.0	nM	6.28	Inhibition of tubulin polymerization in human HeLa cells assessed as dynamic tyr...	33618157

PubMed	DOI	Target Context	# Activities
33618157	10.1016/j.ejmech.2021.113275	Tubulin	1
33618157	10.1016/j.ejmech.2021.113275	MES-SA/Dx5	1
33618157	10.1016/j.ejmech.2021.113275	RL	1
33618157	10.1016/j.ejmech.2021.113275	A2780	1
33618157	10.1016/j.ejmech.2021.113275	MIA PaCa-2	1

Data from ChEMBL 36 via Core Engine