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Compound Detail

CHEMBL64918

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CN(C)c1ccc(C(=C(C#N)c2ccccc2)c2ccc(N(C)C)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL64918
Phase Preclinical
Structure Type MOL
InChI Key QAGURRVBZCVVOZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

367.5
MW (Da)
5.30
ALogP
3
HBA
0
HBD
30.3
PSA (Ų)
0.45
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25N3
MW 367.50
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.39

Activity Summary

EC50 1 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 EC50 7.92 7.92 12.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 EC50 = 12.0 nM 7.92 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
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 Unchecked 2
1738150 10.1021/jm00081a021 Estrogen receptor 1
1738150 10.1021/jm00081a021 Protein kinase C, PKC; classical 1

Data from ChEMBL 36 via Core Engine