Compound Detail

CHEMBL99914

Enter ChEMBL ID:

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

COc1cc(C(=O)c2cc(N)cc(Cl)c2)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL99914
Phase	Preclinical
Structure Type	MOL
InChI Key	ZAZNJLXWGWWEIU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

321.8

MW (Da)

3.18

ALogP

HBA

HBD

70.8

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
KB CHEMBL398	IC50	5.85	5.695	1400.0	2
TSGH CHEMBL615018	IC50	5.82	5.82	1500.0	1
HT-29 CHEMBL384	IC50	5.72	5.72	1900.0	1
Tubulin CHEMBL2094134	IC50	4.77	4.77	17000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
KB	IC50	=	1400.0	nM	5.85	In vitro cytotoxic activity against human KB cell line of epidermoid carcinoma	15139768
TSGH	IC50	=	1500.0	nM	5.82	In vitro cytotoxic activity against human TSGH cell line of stomach carcinoma	15139768
HT-29	IC50	=	1900.0	nM	5.72	In vitro cytotoxic activity against human HT-29 cell line of colorectal carcinom...	15139768
KB	IC50	=	2900.0	nM	5.54	In vitro cytotoxic activity against human KB-VIN10 cell line overexpressing P-gp...	15139768
Tubulin	IC50	=	17000.0	nM	4.77	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