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Compound Detail

CHEMBL5088809

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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)c3cc(OC)c(OC)c(OC)c3)c1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5088809
Phase Preclinical
Structure Type MOL
InChI Key OEIXJPAIZADICN-CZNDPXEESA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

677.7
MW (Da)
6.04
ALogP
11
HBA
1
HBD
129.2
PSA (Ų)
0.18
QED
3
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H36FNO11
MW 677.68
Aromatic Rings 4
Heavy Atoms 49
NP-Likeness 0.16

Activity Summary

EC50 4 meas. best 7.43
IC50 4 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent translocase ABCB1
CHEMBL4302
 IC50 8.66 8.66 2.2 1
Unchecked
CHEMBL612545
 IC50 8.66 8.66 2.2 1
Unchecked
CHEMBL612545
 EC50 7.43 7.1975 37.3 4
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 7.0 7.0 100.8 1
Multidrug resistance-associated protein 1
CHEMBL3004
 IC50 6.47 6.47 341.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2.2 nM 8.66 Reversal of Pgp-mediated paclitaxel resistance in human LCC6MDR cells assessed a... 34597896
ATP-dependent translocase ABCB1 IC50 = 2.2 nM 8.66 Inhibition of P-glycoprotein in human LCC6MDR cells assessed as reversal fold by... 34597896
Unchecked EC50 = 37.3 nM 7.43 Reversal of P-glycoprotein mediated drug resistance in human LCC6MDR cells asses... 34597896
Unchecked EC50 = 60.7 nM 7.22 Reversal of P-glycoprotein mediated drug resistance in human LCC6MDR cells asses... 34597896
Unchecked EC50 = 77.7 nM 7.11 Reversal of P-glycoprotein mediated drug resistance in human LCC6MDR cells asses... 34597896
Unchecked EC50 = 92.8 nM 7.03 Reversal of P-glycoprotein mediated drug resistance in human LCC6MDR cells asses... 34597896
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 100.8 nM 7.0 Inhibition of BCRP in HEK293/R2 cells assessed as reversal of topotecan resistan... 34597896
Multidrug resistance-associated protein 1 IC50 = 341.1 nM 6.47 Inhibition of MRP1 in human 2008/MRP1 cells assessed as reversal of doxorubicin ... 34597896

Literature References

PubMed DOI Target Context # Activities
34597896 10.1016/j.ejmech.2021.113795 Unchecked 8
34597896 10.1016/j.ejmech.2021.113795 ATP-dependent translocase ABCB1 3
34597896 10.1016/j.ejmech.2021.113795 Multidrug resistance-associated protein 1 2
34597896 10.1016/j.ejmech.2021.113795 Broad substrate specificity ATP-binding cassette transporter ABCG2 2
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