Compound Detail

CHEMBL1672669

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CCCCCCCCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1672669
Phase	Preclinical
Structure Type	MOL
InChI Key	SGEUEXJZQFSBNX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

391.6

MW (Da)

6.50

ALogP

HBA

HBD

58.6

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 6.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
EFM-19 CHEMBL1075439	IC50	6.0	6.0	1000.0	1
T47D CHEMBL614361	IC50	5.8	5.8	1600.0	1
MCF7 CHEMBL387	IC50	5.66	5.66	2200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
EFM-19	IC50	=	1000.0	nM	6.0	Antiproliferative activity in human EFM-19 cells assessed as cell growth inhibit...	33508189
T47D	IC50	=	1600.0	nM	5.8	Antiproliferative activity in human T47D cells assessed as cell growth inhibitio...	33508189
MCF7	IC50	=	2200.0	nM	5.66	Antiproliferative activity in human MCF7 cells assessed as cell growth inhibitio...	33508189

PubMed	DOI	Target Context	# Activities
21257314	10.1016/j.bmc.2010.12.046	RAW264.7	3
21257314	10.1016/j.bmc.2010.12.046	HaCaT	2
30176215	10.1021/acs.jmedchem.8b00734	Transient receptor potential cation channel subfamily V member 2	2
33508189	10.1021/acs.jmedchem.0c01679	MCF7	1
33508189	10.1021/acs.jmedchem.0c01679	T47D	1
33508189	10.1021/acs.jmedchem.0c01679	EFM-19	1

Data from ChEMBL 36 via Core Engine