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Compound Detail

CHEMBL63835

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N#CC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL63835
Phase Preclinical
Structure Type MOL
InChI Key YPYDCWXJQIQBBV-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
4.29
ALogP
4
HBA
3
HBD
84.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15NO3
MW 329.36
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 0.17

Activity Summary

EC50 1 meas. best 10.44
IC50 1 meas. best 8.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 EC50 10.44 10.44 0.0 1
MCF7
CHEMBL387
 IC50 8.02 8.02 9.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 EC50 = 0.036 nM 10.44 Effective dose for [3H]- estradiol against proliferation of MCF-7 cells 2769681
MCF7 IC50 = 9.5 nM 8.02 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 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
22608920 10.1016/j.bmc.2012.04.041 Estrogen receptor 1

Data from ChEMBL 36 via Core Engine