Compound Detail

CHEMBL68236

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL68236
Phase	Preclinical
Structure Type	MOL
InChI Key	SSKZFRQIMYBANV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

511.7

MW (Da)

6.61

ALogP

HBA

HBD

48.7

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 1 meas. best 9.55

IC50 1 meas. best 5.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	EC50	9.55	9.55	0.3	1
Protein kinase C (PKC) CHEMBL2094266	IC50	5.52	5.52	3000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	EC50	=	0.28	nM	9.55	Effective dose for [3H]- estradiol against proliferation of MCF-7 cells	2769681
Protein kinase C (PKC)	IC50	=	3000.0	nM	5.52	Inhibition of rat brain PKC assessed as reduction in phosphatidyl serine/Ca2+-st...	27647375

PubMed	DOI	Target Context	# Activities
2769681	10.1021/jm00129a013	MCF7	6
2769681	10.1021/jm00129a013	Estrogen receptor	3
27647375	10.1016/j.bmc.2016.09.002	Protein kinase C (PKC)	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	Protein kinase C, PKC; classical	2
1738150	10.1021/jm00081a021	Estrogen receptor	1
1738150	10.1021/jm00081a021	Unchecked	1
27647375	10.1016/j.bmc.2016.09.002	Estrogen receptor	1
29207335	10.1016/j.ejmech.2017.11.056	Protein kinase C (PKC)	1
29207335	10.1016/j.ejmech.2017.11.056	Estrogen receptor	1

Data from ChEMBL 36 via Core Engine