Compound Detail

CHEMBL99400

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COc1cc(C(=O)c2ccc(OC(C)C)c(N)c2)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL99400
Phase	Preclinical
Structure Type	MOL
InChI Key	NUCQLALRMVPXRN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

345.4

MW (Da)

3.31

ALogP

HBA

HBD

80.0

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
KB CHEMBL398	IC50	6.1	6.075	800.0	2
TSGH CHEMBL615018	IC50	6.05	6.05	900.0	1
HT-29 CHEMBL384	IC50	5.89	5.89	1300.0	1
Tubulin CHEMBL2094134	IC50	5.19	5.19	6400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
KB	IC50	=	800.0	nM	6.1	In vitro cytotoxic activity against human KB-VIN10 cell line overexpressing P-gp...	15139768
KB	IC50	=	900.0	nM	6.05	In vitro cytotoxic activity against human KB cell line of epidermoid carcinoma	15139768
TSGH	IC50	=	900.0	nM	6.05	In vitro cytotoxic activity against human TSGH cell line of stomach carcinoma	15139768
HT-29	IC50	=	1300.0	nM	5.89	In vitro cytotoxic activity against human HT-29 cell line of colorectal carcinom...	15139768
Tubulin	IC50	=	6400.0	nM	5.19	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