Compound Detail

CHEMBL522766

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CCc1ccc2cc(OC)ccc2c1C(=O)c1cc(OC)c(OC)c(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL522766
Phase	Preclinical
Structure Type	MOL
InChI Key	XSICGZBOCGBQJO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

380.4

MW (Da)

4.67

ALogP

HBA

HBD

54.0

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MKN-45 CHEMBL614354	IC50	6.5	6.5	320.0	1
KB CHEMBL398	IC50	6.29	6.255	512.0	2
HT-29 CHEMBL384	IC50	6.18	6.18	667.0	1
NCI-H460 CHEMBL396	IC50	6.12	6.12	764.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MKN-45	IC50	=	320.0	nM	6.5	Growth inhibition of human MKN45 cells after 72 hrs by methylene blue dye assay	19053773
KB	IC50	=	512.0	nM	6.29	Growth inhibition of human Pgp170 overexpressing multidrug resistant-KB-VIN10 ce...	19053773
KB	IC50	=	600.0	nM	6.22	Growth inhibition of human KB cells after 72 hrs by methylene blue dye assay	19053773
HT-29	IC50	=	667.0	nM	6.18	Growth inhibition of human HT-29 cells after 72 hrs by methylene blue dye assay	19053773
NCI-H460	IC50	=	764.0	nM	6.12	Growth inhibition of human H460 cells after 72 hrs by methylene blue dye assay	19053773

PubMed	DOI	Target Context	# Activities
19053773	10.1021/jm8008635	KB	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