Compound Detail

CHEMBL560847

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COc1cc(O)c2c(C(=O)c3cc(OC)c(OC)c(OC)c3)c[nH]c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL560847
Phase	Preclinical
Structure Type	MOL
InChI Key	UYAUYDQPWTVRCA-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 3 meas. best 4.63

Ki 1 meas. best 5.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	5.66	5.66	2180.0	1
KB CHEMBL398	IC50	4.63	4.63	23500.0	1
NCI-H460 CHEMBL396	IC50	4.42	4.42	38000.0	1
HT-29 CHEMBL384	IC50	4.35	4.35	45000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	2180.0	nM	5.66	Displacement of [3H]colchicine from tubulin after 1 hr by scintillation counter	19586033
KB	IC50	=	23500.0	nM	4.63	Cytotoxicity against human KB cells after 72 hrs by methylene blue dye assay	19586033
NCI-H460	IC50	=	38000.0	nM	4.42	Cytotoxicity against human H460 cells after 72 hrs by methylene blue dye assay	19586033
HT-29	IC50	=	45000.0	nM	4.35	Cytotoxicity against human HT-29 cells after 72 hrs by methylene blue dye assay	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