Compound Detail

CHEMBL609879

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COc1ccc(Cc2ccc(OC)c(OC)c2OC)cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL609879
Phase	Preclinical
Structure Type	MOL
InChI Key	DCVVGMADYOIGJH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

304.3

MW (Da)

3.02

ALogP

HBA

HBD

57.1

PSA (Å²)

0.89

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	7.46	7.46	35.0	1
HL-60 CHEMBL383	IC50	6.62	6.62	240.0	1
A549 CHEMBL392	IC50	6.57	6.57	270.0	1
HT-29 CHEMBL384	IC50	6.51	6.51	310.0	1
Unchecked CHEMBL612545	IC50	4.9	4.9	12700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	35.0	nM	7.46	Cytotoxicity against human HeLa cells after 72 hrs by XTT assay	19647439
HL-60	IC50	=	240.0	nM	6.62	Cytotoxicity against human HL60 cells after 72 hrs by XTT assay	19647439
A549	IC50	=	270.0	nM	6.57	Cytotoxicity against human A549 cells after 72 hrs by XTT assay	19647439
HT-29	IC50	=	310.0	nM	6.51	Cytotoxicity against human HT-29 cells after 72 hrs by XTT assay	19647439
Unchecked	IC50	=	12700.0	nM	4.9	Inhibition of calf brain tubulin polymerization after 20 mins by turbidimetric m...	19647439

PubMed	DOI	Target Context	# Activities
19647439	10.1016/j.bmc.2009.07.012	Unchecked	2
19647439	10.1016/j.bmc.2009.07.012	HT-29	1
19647439	10.1016/j.bmc.2009.07.012	HeLa	1
19647439	10.1016/j.bmc.2009.07.012	A549	1
19647439	10.1016/j.bmc.2009.07.012	HL-60	1

Data from ChEMBL 36 via Core Engine