Compound Detail

CHEMBL4060240

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4060240
Phase	Preclinical
Structure Type	MOL
InChI Key	PTGRHUSQXPYDDT-IBGZPJMESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

455.6

MW (Da)

4.43

ALogP

HBA

HBD

83.1

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	8.47	8.47	3.4	1
MCF7 CHEMBL387	IC50	8.15	8.15	7.0	1
HEK293 CHEMBL614818	IC50	8.15	8.15	7.1	1
A549 CHEMBL392	IC50	7.75	7.75	18.0	1
Unchecked CHEMBL612545	IC50	5.69	5.69	2060.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	3.37	nM	8.47	Cytotoxicity against human HT-29 cells assessed as growth inhibition after 72 hr...	27915168
MCF7	IC50	=	7.02	nM	8.15	Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs...	27915168
HEK293	IC50	=	7.1	nM	8.15	Cytotoxicity against HEK293 cells assessed as growth inhibition after 72 hrs by ...	27915168
A549	IC50	=	18.0	nM	7.75	Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs...	27915168
Unchecked	IC50	=	2060.0	nM	5.69	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	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