Compound Detail

CHEMBL4075161

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4075161
Phase	Preclinical
Structure Type	MOL
InChI Key	TXZICPDWWZIXGE-VWLOTQADSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

539.7

MW (Da)

6.77

ALogP

HBA

HBD

83.1

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HEK293 CHEMBL614818	IC50	9.64	9.64	0.2	1
HT-29 CHEMBL384	IC50	9.57	9.57	0.3	1
MCF7 CHEMBL387	IC50	9.28	9.28	0.5	1
A549 CHEMBL392	IC50	7.14	7.14	71.9	1
Unchecked CHEMBL612545	IC50	5.92	5.92	1210.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HEK293	IC50	=	0.23	nM	9.64	Cytotoxicity against HEK293 cells assessed as growth inhibition after 72 hrs by ...	27915168
HT-29	IC50	=	0.27	nM	9.57	Cytotoxicity against human HT-29 cells assessed as growth inhibition after 72 hr...	27915168
MCF7	IC50	=	0.53	nM	9.28	Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs...	27915168
A549	IC50	=	71.9	nM	7.14	Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs...	27915168
Unchecked	IC50	=	1210.0	nM	5.92	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	8
27915168	10.1016/j.ejmech.2016.11.049	HT-29	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	A549	1

Data from ChEMBL 36 via Core Engine