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Compound Detail

CHEMBL65499

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COc1ccc(/C(=C(/C#N)c2ccccc2)c2ccc(O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL65499
Phase Preclinical
Structure Type MOL
InChI Key SLEVTFRYAPIPJW-DQRAZIAOSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
4.88
ALogP
3
HBA
1
HBD
53.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17NO2
MW 327.38
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 0.05

Activity Summary

EC50 1 meas. best 9.72
IC50 1 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 EC50 9.72 9.72 0.2 1
MCF7
CHEMBL387
 IC50 7.47 7.47 34.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 EC50 = 0.19 nM 9.72 Effective dose for [3H]- estradiol against proliferation of MCF-7 cells 2769681
MCF7 IC50 = 34.0 nM 7.47 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
1738150 10.1021/jm00081a021 Protein kinase C, PKC; classical 3
2769681 10.1021/jm00129a013 BT-20 2
1738150 10.1021/jm00081a021 MCF7S 2
1738150 10.1021/jm00081a021 Estrogen receptor 1

Data from ChEMBL 36 via Core Engine