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Compound Detail

CHEMBL1685073

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COC1=C(OC)[C@]2(OC)c3c(OC)c(OC)c4c(c3O[C@@]23O[C@@H](c2ccccc2)CC=C3C1=O)[C@@H](OC)C[C@H](c1ccccc1)O4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1685073
Phase Preclinical
Structure Type MOL
InChI Key AOIFTQSYQCTSIR-ZWXIBEELSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

628.7
MW (Da)
6.02
ALogP
10
HBA
0
HBD
100.1
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C36H36O10
MW 628.67
Aromatic Rings 3
Heavy Atoms 46
NP-Likeness 2.07

Activity Summary

IC50 7 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent translocase ABCB1
CHEMBL4302
 IC50 5.85 5.85 1400.0 1
Unchecked
CHEMBL612545
 IC50 5.77 5.77 1700.0 1
A2780
CHEMBL614004
 IC50 5.77 5.72 1700.0 2
MCF7
CHEMBL387
 IC50 5.72 5.72 1900.0 1
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 4.8 4.565 16000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent translocase ABCB1 IC50 = 1400.0 nM 5.85 Inhibition of MDR1 expressed in MDCK cells using rhodamine 123 staining by flow ... 21354800
Unchecked IC50 = 1700.0 nM 5.77 Inhibition of P-gp expressed in A2780adr cells by calcein AM accumulation assay 21354800
A2780 IC50 = 1700.0 nM 5.77 Cytotoxicity against human A2780 cells assessed as intracellular ATP level after... 21354800
MCF7 IC50 = 1900.0 nM 5.72 Cytotoxicity against human MCF7 cells assessed as intracellular ATP level after ... 21354800
A2780 IC50 = 2137.96 nM 5.67 Cytotoxicity against human A2780 cells assessed as intracellular ATP level after... 21354800
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 16000.0 nM 4.8 Inhibition of BCRP expressed in MDCK cells using Hoechst 33342 staining 21354800
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 47000.0 nM 4.33 Inhibition of BCRP expressed in MCF-7 MX cells using Hoechst 33342 staining 21354800

Literature References

PubMed DOI Target Context # Activities
21354800 10.1016/j.bmc.2010.12.043 A2780 3
21354800 10.1016/j.bmc.2010.12.043 MCF7 2
21354800 10.1016/j.bmc.2010.12.043 Broad substrate specificity ATP-binding cassette transporter ABCG2 2
21354800 10.1016/j.bmc.2010.12.043 Unchecked 2
21354800 10.1016/j.bmc.2010.12.043 ATP-dependent translocase ABCB1 1

Data from ChEMBL 36 via Core Engine