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Compound Detail

CHEMBL3582167

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COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](OC(=O)c1ccc(F)c(NC(=O)c3ccc(OC)c(OC)c3)c1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3582167
Phase Preclinical
Structure Type MOL
InChI Key XPNBVAOZAHYCST-JHOUSYSJSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
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 Small molecule
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 5 meas. best 6.83
IC50 4 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent translocase ABCB1
CHEMBL4302
 IC50 8.34 8.34 4.6 1
Unchecked
CHEMBL612545
 IC50 8.34 8.34 4.6 1
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 7.35 7.35 45.0 1
Multidrug resistance-associated protein 1
CHEMBL3004
 IC50 6.85 6.85 142.0 1
ATP-dependent translocase ABCB1
CHEMBL4302
 EC50 6.83 6.76 147.0 4
Unchecked
CHEMBL612545
 EC50 6.77 6.77 171.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent translocase ABCB1 IC50 = 4.6 nM 8.34 Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells as... 25985195
Unchecked IC50 = 4.6 nM 8.34 Reversal of Pgp-mediated paclitaxel resistance in human LCC6MDR cells assessed a... 34597896
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 45.0 nM 7.35 Modulation of BCRP (unknown origin) transfected in human HEK293/R2 cells assesse... 25985195
Multidrug resistance-associated protein 1 IC50 = 142.0 nM 6.85 Modulation of MRP1 (unknown origin) transfected in human 2008/MRP1 cells assesse... 25985195
ATP-dependent translocase ABCB1 EC50 = 147.0 nM 6.83 Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells as... 25985195
ATP-dependent translocase ABCB1 EC50 = 171.0 nM 6.77 Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells as... 25985195
Unchecked EC50 = 171.0 nM 6.77 Reversal of P-glycoprotein mediated drug resistance in human LCC6MDR cells asses... 34597896
ATP-dependent translocase ABCB1 EC50 = 173.0 nM 6.76 Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells as... 25985195
ATP-dependent translocase ABCB1 EC50 = 208.0 nM 6.68 Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells as... 25985195

Literature References

PubMed DOI Target Context # Activities
25985195 10.1021/acs.jmedchem.5b00085 ATP-dependent translocase ABCB1 6
34597896 10.1016/j.ejmech.2021.113795 Unchecked 3
25985195 10.1021/acs.jmedchem.5b00085 NON-PROTEIN TARGET 2
25985195 10.1021/acs.jmedchem.5b00085 Multidrug resistance-associated protein 1 2
25985195 10.1021/acs.jmedchem.5b00085 Broad substrate specificity ATP-binding cassette transporter ABCG2 2
25985195 10.1021/acs.jmedchem.5b00085 L929 1
25985195 10.1021/acs.jmedchem.5b00085 Unchecked 1

Data from ChEMBL 36 via Core Engine