Compound Detail

CHEMBL63877

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CCN(CC)CCOc1ccc(/C(=C(/C#N)c2ccccc2)c2ccc(O)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL63877
Phase	Preclinical
Structure Type	MOL
InChI Key	QWYOSTLQEBZKOH-RQZHXJHFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

412.5

MW (Da)

5.60

ALogP

HBA

HBD

56.5

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 1 meas. best 10.7

IC50 1 meas. best 8.34

Kd 1 meas. best 8.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	EC50	10.7	10.7	0.0	1
MCF7 CHEMBL387	Kd	8.96	8.96	1.1	1
MCF7 CHEMBL387	IC50	8.34	8.34	4.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	EC50	=	0.02	nM	10.7	Effective dose for [3H]- estradiol against proliferation of MCF-7 cells	2769681
MCF7	Kd	=	1.11	nM	8.96	Compound was tested for binding affinity against nuclear ER in MCF-7 cell extrac...	3783610
MCF7	IC50	=	4.6	nM	8.34	In vitro inhibition of MCF-7 cell proliferation compared to 0.1 nM [3H]-estradio...	2769681

PubMed	DOI	Target Context	# Activities
2769681	10.1021/jm00129a013	MCF7	6
2769681	10.1021/jm00129a013	Estrogen receptor	3
1738150	10.1021/jm00081a021	Protein kinase C, PKC; classical	3
2769681	10.1021/jm00129a013	Anti-estrogen binding site (AEBS)	2
2769681	10.1021/jm00129a013	BT-20	2
1738150	10.1021/jm00081a021	MCF7S	2
1738150	10.1021/jm00081a021	Estrogen receptor	1
3783610	10.1021/jm00162a014	MCF7	1

Data from ChEMBL 36 via Core Engine