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Compound Detail

CHEMBL66352

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CCN(CC)CCOc1ccc(/C(=C(\C#N)c2ccccc2)c2ccc(O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL66352
Phase Preclinical
Structure Type MOL
InChI Key QWYOSTLQEBZKOH-CYYJNZCTSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
5.60
ALogP
4
HBA
1
HBD
56.5
PSA (Ų)
0.37
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28N2O2
MW 412.53
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.46

Activity Summary

EC50 1 meas. best 10.52
IC50 1 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 EC50 10.52 10.52 0.0 1
MCF7
CHEMBL387
 IC50 7.6 7.6 25.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 EC50 = 0.03 nM 10.52 Effective dose for [3H]- estradiol against proliferation of MCF-7 cells 2769681
MCF7 IC50 = 25.0 nM 7.6 In vitro inhibition of MCF-7 cell proliferation compared to 0.1 nM [3H]-estradio... 2769681

Literature References

PubMed DOI Target Context # Activities
2769681 10.1021/jm00129a013 MCF7 6
2769681 10.1021/jm00129a013 Estrogen receptor 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

Data from ChEMBL 36 via Core Engine