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Compound Detail

CHEMBL157972

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NCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL157972
Phase Preclinical
Structure Type MOL
InChI Key SRNABOOMFAKPON-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

317.4
MW (Da)
4.02
ALogP
3
HBA
3
HBD
66.5
PSA (Ų)
0.64
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 C21H19NO2
MW 317.39
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 0.17

Activity Summary

EC50 1 meas. best 9.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7S
CHEMBL614328
 EC50 9.85 9.85 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7S EC50 = 0.14 nM 9.85 Agonist activity against MCF-7 cell proliferation 1738150

Literature References

PubMed DOI Target Context # Activities
1738150 10.1021/jm00081a021 MCF7S 6
1738150 10.1021/jm00081a021 Estrogen receptor 2
1738150 10.1021/jm00081a021 Protein kinase C, PKC; classical 2
1738150 10.1021/jm00081a021 BT-20 2
1738150 10.1021/jm00081a021 Unchecked 1

Data from ChEMBL 36 via Core Engine