Compound Detail

CHEMBL4066549

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4066549
Phase	Preclinical
Structure Type	MOL
InChI Key	USWPSQXELSYXEL-QHCPKHFHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

511.7

MW (Da)

5.99

ALogP

HBA

HBD

83.1

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	9.85	9.85	0.1	1
HEK293 CHEMBL614818	IC50	9.62	9.62	0.2	1
A549 CHEMBL392	IC50	7.6	7.6	25.0	1
MCF7 CHEMBL387	IC50	7.54	7.54	29.0	1
Unchecked CHEMBL612545	IC50	6.16	6.16	700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	0.143	nM	9.85	Cytotoxicity against human HT-29 cells assessed as growth inhibition after 72 hr...	27915168
HEK293	IC50	=	0.242	nM	9.62	Cytotoxicity against HEK293 cells assessed as growth inhibition after 72 hrs by ...	27915168
A549	IC50	=	25.0	nM	7.6	Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs...	27915168
MCF7	IC50	=	29.0	nM	7.54	Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs...	27915168
Unchecked	IC50	=	700.0	nM	6.16	Inhibition of lamb brain tubulin self assembly assessed as decrease in microtubu...	27915168

PubMed	DOI	Target Context	# Activities
27915168	10.1016/j.ejmech.2016.11.049	Unchecked	11
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
27915168	10.1016/j.ejmech.2016.11.049	A549	1

Data from ChEMBL 36 via Core Engine