Compound Detail

CHEMBL551792

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL551792
Phase	Preclinical
Structure Type	MOL
InChI Key	QNZWLVQSSQGOFG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

467.3

MW (Da)

4.04

ALogP

HBA

HBD

69.8

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 10.4

Ki 1 meas. best 7.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H460 CHEMBL396	IC50	10.4	10.4	0.0	1
KB CHEMBL398	IC50	9.62	9.62	0.2	1
HT-29 CHEMBL384	IC50	9.46	9.46	0.3	1
Unchecked CHEMBL612545	Ki	7.54	7.54	29.0	1
Unchecked CHEMBL612545	IC50	5.46	5.46	3500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H460	IC50	=	0.04	nM	10.4	Cytotoxicity against human H460 cells after 72 hrs by methylene blue dye assay	19586033
KB	IC50	=	0.24	nM	9.62	Cytotoxicity against human KB cells after 72 hrs by methylene blue dye assay	19586033
HT-29	IC50	=	0.35	nM	9.46	Cytotoxicity against human HT-29 cells after 72 hrs by methylene blue dye assay	19586033
Unchecked	Ki	=	29.0	nM	7.54	Displacement of [3H]colchicine from tubulin after 1 hr by scintillation counter	19586033
Unchecked	IC50	=	3500.0	nM	5.46	Inhibition of tubulin polymerization	19586033

PubMed	DOI	Target Context	# Activities
19586033	10.1021/jm900060s	Unchecked	4
19586033	10.1021/jm900060s	ADMET	2
19586033	10.1021/jm900060s	Liver microsomes	2
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