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Compound Detail

CHEMBL65179

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CC(C)Oc1ccc(C(=C(C#N)c2ccccc2)c2ccc(OC(C)C)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL65179
Phase Preclinical
Structure Type MOL
InChI Key ARCVEEHMIKOWCZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
6.74
ALogP
3
HBA
0
HBD
42.2
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27NO2
MW 397.52
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.33

Activity Summary

EC50 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 EC50 8.3 8.3 5.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 EC50 = 5.0 nM 8.3 Effective dose for [3H]- estradiol against proliferation of MCF-7 cells 2769681

Literature References

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