Compound Detail

CHEMBL2018037

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COc1cc(C2/C(=C/c3ccc4c(c3)OCO4)C(=O)c3cc(OC)c(OC)c(OC)c32)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2018037
Phase	Preclinical
Structure Type	MOL
InChI Key	HYWHGAKPWDHVSE-MFOYZWKCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

520.5

MW (Da)

4.88

ALogP

HBA

HBD

90.9

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	8.0	8.0	10.0	1
HCT-116 CHEMBL394	IC50	7.0	7.0	100.0	1
Unchecked CHEMBL612545	IC50	6.2	6.2	630.0	1
THP-1 CHEMBL614245	IC50	5.31	5.31	4900.0	1
A549 CHEMBL392	IC50	4.96	4.96	11000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	10.0	nM	8.0	Cytotoxicity against human MCF7 cells after 48 hrs by SRB assay	22472045
HCT-116	IC50	=	100.0	nM	7.0	Cytotoxicity against human HCT116 cells after 48 hrs by SRB assay	22472045
Unchecked	IC50	=	630.0	nM	6.2	Inhibition of tubulin polymerization after 1 hr by spectrophotometric analysis	22472045
THP-1	IC50	=	4900.0	nM	5.31	Cytotoxicity against human THP1 cells after 48 hrs by SRB assay	22472045
A549	IC50	=	11000.0	nM	4.96	Cytotoxicity against human A549 cells after 48 hrs by SRB assay	22472045

PubMed	DOI	Target Context	# Activities
22472045	10.1016/j.bmc.2012.02.057	Mus musculus	52
22472045	10.1016/j.bmc.2012.02.057	THP-1	1
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
36126323	10.1021/acs.jmedchem.2c01150	Ehrlich	1

Data from ChEMBL 36 via Core Engine