Compound Detail

CHEMBL321541

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COc1ccc(-c2oc(O)nc2-c2cc(OC)c(OC)c(OC)c2)cc1N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL321541
Phase	Preclinical
Structure Type	MOL
InChI Key	GVNNQROBOBYZGE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

372.4

MW (Da)

3.33

ALogP

HBA

HBD

109.2

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	8.68	8.68	2.1	1
B16 CHEMBL381	IC50	8.62	8.62	2.4	1
HCT-116 CHEMBL394	IC50	8.43	8.43	3.7	1
A549 CHEMBL392	IC50	8.42	8.42	3.8	1
MCF7 CHEMBL387	IC50	8.31	6.81	4.9	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	2.1	nM	8.68	Concentration which produces 50% inhibition of growth of prostate tumor cell lin...	11714613
B16	IC50	=	2.4	nM	8.62	Concentration which produces 50% inhibition of growth of murine melanoma B16 cel...	11714613
HCT-116	IC50	=	3.7	nM	8.43	Concentration which produces 50% inhibition of growth of human colon tumor HCT 1...	11714613
A549	IC50	=	3.8	nM	8.42	Concentration which produces 50% inhibition of growth of human lung carcinoma ce...	11714613
MCF7	IC50	=	4.9	nM	8.31	Concentration which produces 50% inhibition of growth of human breast tumor MCF-...	11714613
MCF7	IC50	=	4900.0	nM	5.31	Cytotoxicity activity against human MCF7 cells assessed as reduction in cell via...	30396033

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
30396033	10.1016/j.ejmech.2018.10.054	MCF7	1

Data from ChEMBL 36 via Core Engine