Compound Detail

CHEMBL286731

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CCCC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL286731
Phase	Preclinical
Structure Type	MOL
InChI Key	XWHJWSRKXWWZRN-KRWDZBQOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

427.5

MW (Da)

3.65

ALogP

HBA

HBD

83.1

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	8.0	8.0	10.0	1
MCF7 CHEMBL387	IC50	7.89	7.89	13.0	1
HEK293 CHEMBL614818	IC50	7.87	7.87	13.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	10.0	nM	8.0	Cytotoxicity against human HT-29 cells assessed as growth inhibition after 72 hr...	27915168
MCF7	IC50	=	13.0	nM	7.89	Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs...	27915168
HEK293	IC50	=	13.5	nM	7.87	Cytotoxicity against HEK293 cells assessed as growth inhibition after 72 hrs by ...	27915168

PubMed	DOI	Target Context	# Activities
6620299	10.1021/jm00364a006	Mus musculus	2
27915168	10.1016/j.ejmech.2016.11.049	Unchecked	2
6620299	10.1021/jm00364a006	P388	1
6620299	10.1021/jm00364a006	Tubulin	1
27915168	10.1016/j.ejmech.2016.11.049	MCF7	1
27915168	10.1016/j.ejmech.2016.11.049	HEK293	1
27915168	10.1016/j.ejmech.2016.11.049	HT-29	1

Data from ChEMBL 36 via Core Engine