Compound Detail

CHEMBL317190

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COc1ccc(-c2oc(O)nc2-c2cc(OC)c(OC)c(OC)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL317190
Phase	Preclinical
Structure Type	MOL
InChI Key	RRBIWOBCLAJSST-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

357.4

MW (Da)

3.75

ALogP

HBA

HBD

83.2

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.84

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
B16 CHEMBL381	IC50	7.84	7.84	14.5	1
A549 CHEMBL392	IC50	7.77	7.77	16.9	1
PC-3 CHEMBL390	IC50	7.7	7.7	20.1	1
HCT-116 CHEMBL394	IC50	7.66	7.66	21.7	1
MCF7 CHEMBL387	IC50	7.55	7.55	28.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
B16	IC50	=	14.5	nM	7.84	Concentration which produces 50% inhibition of growth of murine melanoma B16 cel...	11714613
A549	IC50	=	16.9	nM	7.77	Concentration which produces 50% inhibition of growth of human lung carcinoma ce...	11714613
PC-3	IC50	=	20.1	nM	7.7	Concentration which produces 50% inhibition of growth of prostate tumor cell lin...	11714613
HCT-116	IC50	=	21.7	nM	7.66	Concentration which produces 50% inhibition of growth of human colon tumor HCT 1...	11714613
MCF7	IC50	=	28.4	nM	7.55	Concentration which produces 50% inhibition of growth of human breast tumor MCF-...	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