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Compound Detail

CHEMBL303857

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CN(C)Cc1cc(C(=C(C#N)c2ccccc2)c2ccc(O)c(CN(C)C)c2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL303857
Phase Preclinical
Structure Type MOL
InChI Key PANMTMUGDIMQGP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

427.6
MW (Da)
4.70
ALogP
5
HBA
2
HBD
70.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29N3O2
MW 427.55
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.13

Activity Summary

EC50 1 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 EC50 7.36 7.36 44.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 EC50 = 44.0 nM 7.36 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 3
1738150 10.1021/jm00081a021 Protein kinase C, PKC; classical 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 Estrogen receptor 1

Data from ChEMBL 36 via Core Engine