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Compound Detail

CHEMBL4101825

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

Basic Information

ChEMBL ID CHEMBL4101825
Phase Preclinical
Structure Type MOL
InChI Key OHRXETYSQYJFHI-SANMLTNESA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

553.7
MW (Da)
7.16
ALogP
6
HBA
1
HBD
83.1
PSA (Ų)
0.22
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H47NO6
MW 553.74
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness 0.46

Activity Summary

IC50 3 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 IC50 8.82 8.82 1.5 1
MCF7
CHEMBL387
 IC50 8.17 8.17 6.8 1
HT-29
CHEMBL384
 IC50 8.15 8.15 7.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 1.5 nM 8.82 Cytotoxicity against HEK293 cells assessed as growth inhibition after 72 hrs by ... 27915168
MCF7 IC50 = 6.8 nM 8.17 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 27915168
HT-29 IC50 = 7.0 nM 8.15 Cytotoxicity against human HT-29 cells assessed as growth inhibition after 72 hr... 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