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Compound Detail

CHEMBL4765186

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COc1cc2c(c(OC)c1OC)CN(CCCCCCC(=O)c1c(C)c(OC)c(OC)c(OC)c1OC)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4765186
Phase Preclinical
Structure Type MOL
InChI Key JXZCLOQDQDNTJF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

545.7
MW (Da)
5.25
ALogP
9
HBA
0
HBD
84.9
PSA (Ų)
0.22
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H43NO8
MW 545.67
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness 0.36

Activity Summary

IC50 2 meas. best 4.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF-10A
CHEMBL614321
 IC50 4.63 4.63 23490.0 1
MCF7
CHEMBL387
 IC50 4.4 4.4 39710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF-10A IC50 = 23490.0 nM 4.63 Cytotoxicity against human MCF-10A cells assessed as reduction in cell viability... 33049607
MCF7 IC50 = 39710.0 nM 4.4 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... 33049607

Literature References

PubMed DOI Target Context # Activities
33049607 10.1016/j.ejmech.2020.112906 MCF7 2
33049607 10.1016/j.ejmech.2020.112906 MCF-10A 2
33049607 10.1016/j.ejmech.2020.112906 Sigma intracellular receptor 2 1
33049607 10.1016/j.ejmech.2020.112906 Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine