Compound Detail

CHEMBL478857

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COc1cc(C(=O)c2c[nH]c3c(O)c(OC)ccc23)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL478857
Phase	Preclinical
Structure Type	MOL
InChI Key	FEYUTHKUCJCUAD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

357.4

MW (Da)

3.14

ALogP

HBA

HBD

90.0

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.66

Ki 1 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
KB CHEMBL398	IC50	8.66	8.66	2.2	1
NCI-H460 CHEMBL396	IC50	7.53	7.53	29.3	1
Unchecked CHEMBL612545	Ki	7.52	7.52	30.0	1
HT-29 CHEMBL384	IC50	7.0	7.0	98.9	1
B16 CHEMBL381	IC50	6.62	6.62	240.0	1
Unchecked CHEMBL612545	IC50	5.7	5.7	2000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
KB	IC50	=	2.2	nM	8.66	Cytotoxicity against human KB cells after 72 hrs by methylene blue dye assay	19586033
NCI-H460	IC50	=	29.3	nM	7.53	Cytotoxicity against human H460 cells after 72 hrs by methylene blue dye assay	19586033
Unchecked	Ki	=	30.0	nM	7.52	Displacement of [3H]colchicine from tubulin after 1 hr by scintillation counter	19586033
HT-29	IC50	=	98.9	nM	7.0	Cytotoxicity against human HT-29 cells after 72 hrs by methylene blue dye assay	19586033
B16	IC50	=	240.0	nM	6.62	Cytotoxicity against mouse B16 cells assessed as cell viability after 48 hrs by ...	18583138
Unchecked	IC50	=	2000.0	nM	5.7	Inhibition of tubulin polymerization	19586033

PubMed	DOI	Target Context	# Activities
19586033	10.1021/jm900060s	Unchecked	4
18583138	10.1016/j.bmc.2008.06.002	Unchecked	1
18583138	10.1016/j.bmc.2008.06.002	B16	1
18583138	10.1016/j.bmc.2008.06.002	EA.hy 926	1
19586033	10.1021/jm900060s	KB	1
19586033	10.1021/jm900060s	NCI-H460	1
19586033	10.1021/jm900060s	HT-29	1

Data from ChEMBL 36 via Core Engine