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Compound Detail

CHEMBL5087858

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COc1cc(OC)c2c(c1)O[C@H](c1ccc(OC)c(OC)c1)[C@@H](OC(=O)c1ccc(F)c(NC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)c1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5087858
Phase Preclinical
Structure Type MOL
InChI Key WOMAPHJYRPBRGM-QHXVCZCPSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

703.7
MW (Da)
6.44
ALogP
11
HBA
1
HBD
129.2
PSA (Ų)
0.12
QED
3
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H38FNO11
MW 703.72
Aromatic Rings 4
Heavy Atoms 51
NP-Likeness 0.30

Activity Summary

EC50 1 meas. best 6.75
IC50 1 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.59 8.59 2.6 1
Unchecked
CHEMBL612545
 EC50 6.75 6.75 177.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2.6 nM 8.59 Reversal of Pgp-mediated paclitaxel resistance in human LCC6MDR cells assessed a... 34597896
Unchecked EC50 = 177.5 nM 6.75 Reversal of P-glycoprotein mediated drug resistance in human LCC6MDR cells asses... 34597896

Literature References

PubMed DOI Target Context # Activities
34597896 10.1016/j.ejmech.2021.113795 Unchecked 3
34597896 10.1016/j.ejmech.2021.113795 L929 1
34597896 10.1016/j.ejmech.2021.113795 ADMET 1

Data from ChEMBL 36 via Core Engine