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Compound Detail

CHEMBL4092678

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CCCCCCCCCCCCCC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4092678
Phase Preclinical
Structure Type MOL
InChI Key UNFIYSQOANYRIA-MHZLTWQESA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

567.8
MW (Da)
7.55
ALogP
6
HBA
1
HBD
83.1
PSA (Ų)
0.20
QED
2
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H49NO6
MW 567.77
Aromatic Rings 2
Heavy Atoms 41
NP-Likeness 0.45

Activity Summary

IC50 3 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.7 7.7 20.0 1
HT-29
CHEMBL384
 IC50 7.44 7.44 36.0 1
HEK293
CHEMBL614818
 IC50 7.34 7.34 46.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 20.0 nM 7.7 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 27915168
HT-29 IC50 = 36.0 nM 7.44 Cytotoxicity against human HT-29 cells assessed as growth inhibition after 72 hr... 27915168
HEK293 IC50 = 46.0 nM 7.34 Cytotoxicity against HEK293 cells assessed as growth inhibition after 72 hrs by ... 27915168

Literature References

PubMed DOI Target Context # Activities
27915168 10.1016/j.ejmech.2016.11.049 Unchecked 2
27915168 10.1016/j.ejmech.2016.11.049 HT-29 1
27915168 10.1016/j.ejmech.2016.11.049 MCF7 1
27915168 10.1016/j.ejmech.2016.11.049 HEK293 1

Data from ChEMBL 36 via Core Engine