Compound Detail

CHEMBL578405

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COc1ccc([C@@H]2C[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL578405
Phase	Preclinical
Structure Type	MOL
InChI Key	UDGSMCKILRWBIJ-UONOGXRCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

330.4

MW (Da)

3.70

ALogP

HBA

HBD

57.1

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	7.55	7.55	28.0	1
MCF7 CHEMBL387	IC50	6.99	6.99	102.0	1
Tubulin CHEMBL2095182	IC50	6.52	6.52	300.0	1
B16 CHEMBL381	IC50	6.52	6.52	300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	28.0	nM	7.55	Cytotoxicity against human HeLa cells by MTT assay	19879758
MCF7	IC50	=	102.0	nM	6.99	Cytotoxicity against human MCF7 cells by MTT assay	19879758
B16	IC50	=	300.0	nM	6.52	Cytotoxicity against mouse B16 cells after 48 hrs by MTT assay	23369686
Tubulin	IC50	=	300.0	nM	6.52	Inhibition of tubulin (unknown origin) assessed as inhibition of GTP-induced pol...	23369686

PubMed	DOI	Target Context	# Activities
19879758	10.1016/j.bmcl.2009.10.064	HeLa	1
19879758	10.1016/j.bmcl.2009.10.064	MCF7	1
23369686	10.1016/j.bmc.2012.11.056	B16	1
23369686	10.1016/j.bmc.2012.11.056	NON-PROTEIN TARGET	1
23369686	10.1016/j.bmc.2012.11.056	Tubulin	1

Data from ChEMBL 36 via Core Engine