Compound Detail

CHEMBL329925

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CCOc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL329925
Phase	Preclinical
Structure Type	MOL
InChI Key	ZESHEIFJMOQTGE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

331.4

MW (Da)

2.92

ALogP

HBA

HBD

80.0

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
KB CHEMBL398	IC50	7.4	7.315	40.0	2
TSGH CHEMBL615018	IC50	7.38	7.38	42.0	1
HT-29 CHEMBL384	IC50	7.35	7.35	45.0	1
Tubulin CHEMBL2094134	IC50	6.16	6.16	700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
KB	IC50	=	40.0	nM	7.4	In vitro cytotoxic activity against human KB-VIN10 cell line overexpressing P-gp...	15139768
TSGH	IC50	=	42.0	nM	7.38	In vitro cytotoxic activity against human TSGH cell line of stomach carcinoma	15139768
HT-29	IC50	=	45.0	nM	7.35	In vitro cytotoxic activity against human HT-29 cell line of colorectal carcinom...	15139768
KB	IC50	=	59.0	nM	7.23	In vitro cytotoxic activity against human KB cell line of epidermoid carcinoma	15139768
Tubulin	IC50	=	700.0	nM	6.16	Inhibitory concentration required against MAP-rich tubulin polymerization	15139768

PubMed	DOI	Target Context	# Activities
15139768	10.1021/jm0305974	KB	2
15139768	10.1021/jm0305974	HT-29	1
15139768	10.1021/jm0305974	TSGH	1
15139768	10.1021/jm0305974	Tubulin	1

Data from ChEMBL 36 via Core Engine