Compound Detail

CHEMBL450580

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COc1cc(-n2c(-c3ccc4ccccc4c3)coc2=O)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL450580
Phase	Preclinical
Structure Type	MOL
InChI Key	XJQIINVHKNZJLK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

377.4

MW (Da)

4.28

ALogP

HBA

HBD

62.8

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	8.51	8.51	3.1	1
MCF7 CHEMBL387	IC50	8.43	8.43	3.7	1
HCT-116 CHEMBL394	IC50	8.31	8.31	4.9	1
B16 CHEMBL381	IC50	8.24	8.24	5.8	1
A549 CHEMBL392	IC50	8.23	8.23	5.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	3.1	nM	8.51	Concentration which produces 50% inhibition of growth of prostate tumor cell lin...	11714613
MCF7	IC50	=	3.7	nM	8.43	Concentration which produces 50% inhibition of growth of human breast tumor MCF-...	11714613
HCT-116	IC50	=	4.9	nM	8.31	Concentration which produces 50% inhibition of growth of human colon tumor HCT 1...	11714613
B16	IC50	=	5.8	nM	8.24	Concentration which produces 50% inhibition of growth of murine melanoma B16 cel...	11714613
A549	IC50	=	5.9	nM	8.23	Concentration which produces 50% inhibition of growth of human lung carcinoma ce...	11714613

PubMed	DOI	Target Context	# Activities
11714613	10.1016/s0960-894x(01)00622-9	B16	1
11714613	10.1016/s0960-894x(01)00622-9	HCT-116	1
11714613	10.1016/s0960-894x(01)00622-9	MCF7	1
11714613	10.1016/s0960-894x(01)00622-9	A549	1
11714613	10.1016/s0960-894x(01)00622-9	PC-3	1

Data from ChEMBL 36 via Core Engine