Compound Detail

CHEMBL2018419

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C=CCc1cc(-c2ccc(OC)c(CC=C)c2)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2018419
Phase	Preclinical
Structure Type	MOL
InChI Key	QJDJRJTTYZJPND-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 5.86

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
UACC-903 CHEMBL612446	IC50	5.86	5.69	1390.0	2
HT-29 CHEMBL384	IC50	5.7	5.6	2000.0	2
A549 CHEMBL392	IC50	5.7	5.655	1990.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
UACC-903	IC50	=	1390.0	nM	5.86	Cytotoxicity against human UACC-903 cells after 72 hrs by MTS assay	22533983
A549	IC50	=	1990.0	nM	5.7	Cytotoxicity against human A549 cells after 72 hrs by MTS assay	22533983
HT-29	IC50	=	2000.0	nM	5.7	Cytotoxicity against human HT-29 cells after 72 hrs by MTS assay	22533983
A549	IC50	=	2470.0	nM	5.61	Cytotoxicity against human A549 cells after 24 hrs by MTS assay	22533983
UACC-903	IC50	=	3050.0	nM	5.52	Cytotoxicity against human UACC-903 cells after 24 hrs by MTS assay	22533983
HT-29	IC50	=	3190.0	nM	5.5	Cytotoxicity against human HT-29 cells after 24 hrs by MTS assay	22533983

PubMed	DOI	Target Context	# Activities
22533983	10.1016/j.bmc.2012.03.062	A549	22
22533983	10.1016/j.bmc.2012.03.062	UACC-903	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