Compound Detail

CHEMBL522086

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COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)c(OC)ccc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL522086
Phase	Preclinical
Structure Type	MOL
InChI Key	WPWNLDVODYFMAS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

382.4

MW (Da)

4.11

ALogP

HBA

HBD

63.2

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MKN-45 CHEMBL614354	IC50	7.28	7.28	53.0	1
KB CHEMBL398	IC50	7.19	7.175	65.0	2
NCI-H460 CHEMBL396	IC50	7.08	7.08	84.0	1
HT-29 CHEMBL384	IC50	6.84	6.84	144.0	1
Unchecked CHEMBL612545	IC50	5.57	5.57	2700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MKN-45	IC50	=	53.0	nM	7.28	Growth inhibition of human MKN45 cells after 72 hrs by methylene blue dye assay	19053773
KB	IC50	=	65.0	nM	7.19	Growth inhibition of human KB cells after 72 hrs by methylene blue dye assay	19053773
KB	IC50	=	70.0	nM	7.16	Growth inhibition of human Pgp170 overexpressing multidrug resistant-KB-VIN10 ce...	19053773
NCI-H460	IC50	=	84.0	nM	7.08	Growth inhibition of human H460 cells after 72 hrs by methylene blue dye assay	19053773
HT-29	IC50	=	144.0	nM	6.84	Growth inhibition of human HT-29 cells after 72 hrs by methylene blue dye assay	19053773
Unchecked	IC50	=	2700.0	nM	5.57	Inhibition of tubulin polymerization after 30 mins	19053773

PubMed	DOI	Target Context	# Activities
19053773	10.1021/jm8008635	KB	2
19053773	10.1021/jm8008635	Unchecked	2
19053773	10.1021/jm8008635	NCI-H460	1
19053773	10.1021/jm8008635	HT-29	1
19053773	10.1021/jm8008635	MKN-45	1

Data from ChEMBL 36 via Core Engine