Compound Detail

CHEMBL2018420

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C=CCc1cc(-c2cccc(CC=C)c2O)ccc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2018420
Phase	Preclinical
Structure Type	MOL
InChI Key	XQXUEODOWIGMGS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

280.4

MW (Da)

4.52

ALogP

HBA

HBD

29.5

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	5.2	5.075	6280.0	2
HT-29 CHEMBL384	IC50	4.94	4.865	11500.0	2
UACC-903 CHEMBL612446	IC50	4.61	4.575	24660.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	6280.0	nM	5.2	Cytotoxicity against human A549 cells after 72 hrs by MTS assay	22533983
A549	IC50	=	11290.0	nM	4.95	Cytotoxicity against human A549 cells after 24 hrs by MTS assay	22533983
HT-29	IC50	=	11500.0	nM	4.94	Cytotoxicity against human HT-29 cells after 72 hrs by MTS assay	22533983
HT-29	IC50	=	16240.0	nM	4.79	Cytotoxicity against human HT-29 cells after 24 hrs by MTS assay	22533983
UACC-903	IC50	=	24660.0	nM	4.61	Cytotoxicity against human UACC-903 cells after 72 hrs by MTS assay	22533983
UACC-903	IC50	=	29040.0	nM	4.54	Cytotoxicity against human UACC-903 cells after 24 hrs by MTS assay	22533983

PubMed	DOI	Target Context	# Activities
22533983	10.1016/j.bmc.2012.03.062	UACC-903	5
22533983	10.1016/j.bmc.2012.03.062	A549	5
22533983	10.1016/j.bmc.2012.03.062	HT-29	5
31278004	10.1016/j.bmc.2019.06.042	No relevant target	1

Data from ChEMBL 36 via Core Engine