Compound Detail

CHEMBL550235

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CCc1c(OC)ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)c[nH]c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL550235
Phase	Preclinical
Structure Type	MOL
InChI Key	ANRVNXRSUNQDQL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

369.4

MW (Da)

4.00

ALogP

HBA

HBD

69.8

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.12

Ki 1 meas. best 6.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	7.12	7.12	75.7	1
KB CHEMBL398	IC50	7.07	7.07	84.3	1
NCI-H460 CHEMBL396	IC50	7.05	7.05	88.3	1
Unchecked CHEMBL612545	Ki	6.19	6.19	651.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	75.7	nM	7.12	Cytotoxicity against human HT-29 cells after 72 hrs by methylene blue dye assay	19586033
KB	IC50	=	84.3	nM	7.07	Cytotoxicity against human KB cells after 72 hrs by methylene blue dye assay	19586033
NCI-H460	IC50	=	88.3	nM	7.05	Cytotoxicity against human H460 cells after 72 hrs by methylene blue dye assay	19586033
Unchecked	Ki	=	651.0	nM	6.19	Displacement of [3H]colchicine from tubulin after 1 hr by scintillation counter	19586033

PubMed	DOI	Target Context	# Activities
19586033	10.1021/jm900060s	Unchecked	4
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