Compound Detail

CHEMBL2017900

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COc1ccc(/C=C2\C(=O)c3cc(OC)c(OC)c(OC)c3C2c2cc(OC)c(OC)c(OC)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2017900
Phase	Preclinical
Structure Type	MOL
InChI Key	JBLOWAJVLIBVJP-UNOMPAQXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

506.6

MW (Da)

5.16

ALogP

HBA

HBD

81.7

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
THP-1 CHEMBL614245	IC50	6.06	6.06	880.0	1
MCF7 CHEMBL387	IC50	5.5	5.5	3180.0	1
Unchecked CHEMBL612545	IC50	5.33	5.33	4670.0	1
A549 CHEMBL392	IC50	4.87	4.87	13400.0	1
HCT-116 CHEMBL394	IC50	4.73	4.73	18600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
THP-1	IC50	=	880.0	nM	6.06	Cytotoxicity against human THP1 cells after 48 hrs by SRB assay	22472045
MCF7	IC50	=	3180.0	nM	5.5	Cytotoxicity against human MCF7 cells after 48 hrs by SRB assay	22472045
Unchecked	IC50	=	4670.0	nM	5.33	Inhibition of tubulin polymerization after 1 hr by spectrophotometric analysis	22472045
A549	IC50	=	13400.0	nM	4.87	Cytotoxicity against human A549 cells after 48 hrs by SRB assay	22472045
HCT-116	IC50	=	18600.0	nM	4.73	Cytotoxicity against human HCT116 cells after 48 hrs by SRB assay	22472045

PubMed	DOI	Target Context	# Activities
22472045	10.1016/j.bmc.2012.02.057	A549	1
22472045	10.1016/j.bmc.2012.02.057	Unchecked	1
22472045	10.1016/j.bmc.2012.02.057	MCF7	1
22472045	10.1016/j.bmc.2012.02.057	HCT-116	1
22472045	10.1016/j.bmc.2012.02.057	THP-1	1

Data from ChEMBL 36 via Core Engine