Compound Detail

CHEMBL104148

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COc1cc(-c2nc(O)oc2-c2ccc3ccccc3c2)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL104148
Phase	Preclinical
Structure Type	MOL
InChI Key	HYCPTCFFZXTACB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

377.4

MW (Da)

4.89

ALogP

HBA

HBD

74.0

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	8.15	8.15	7.1	1
B16 CHEMBL381	IC50	8.13	8.13	7.4	1
A549 CHEMBL392	IC50	7.97	7.97	10.8	1
HCT-116 CHEMBL394	IC50	7.95	7.95	11.2	1
MCF7 CHEMBL387	IC50	7.78	7.78	16.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	7.1	nM	8.15	Concentration which produces 50% inhibition of growth of prostate tumor cell lin...	11714613
B16	IC50	=	7.4	nM	8.13	Concentration which produces 50% inhibition of growth of murine melanoma B16 cel...	11714613
A549	IC50	=	10.8	nM	7.97	Concentration which produces 50% inhibition of growth of human lung carcinoma ce...	11714613
HCT-116	IC50	=	11.2	nM	7.95	Concentration which produces 50% inhibition of growth of human colon tumor HCT 1...	11714613
MCF7	IC50	=	16.7	nM	7.78	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