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Compound Detail

CHEMBL509534

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COc1ccc(CC(=O)O[C@H]2C(=O)[C@@]3(C)[C@H]([C@H](OC(=O)c4cccc(OC)c4)[C@]4(O)C[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C2C4(C)C)[C@]2(OC(C)=O)CO[C@@H]2C[C@@H]3O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL509534
Phase Preclinical
Structure Type MOL
InChI Key SGJZBSDBWXZIFB-BBBDBAFTSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

964.1
MW (Da)
4.66
ALogP
17
HBA
4
HBD
249.0
PSA (Ų)
0.12
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C51H65NO17
MW 964.07
Aromatic Rings 2
Heavy Atoms 69
NP-Likeness 1.66

Activity Summary

IC50 8 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.4 9.18 0.4 6
MCF7
CHEMBL387
 IC50 9.22 9.22 0.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 0.4 nM 9.4 Cytotoxicity against multidrug resistant Pgp expressing human LCC6 cells after 7... 18465846
NON-PROTEIN TARGET IC50 = 0.4 nM 9.4 Cytotoxicity against Pgp deficient human LCC6 cells after 72 hrs by sulforhodami... 18465846
NON-PROTEIN TARGET IC50 = 0.4 nM 9.4 Cytotoxicity against human LCC-6 cells expressing P-glycoprotein after 72 hrs 19239240
NON-PROTEIN TARGET IC50 = 0.4 nM 9.4 Cytotoxicity against P-glycoprotein deficient wild type human LCC-6 cells after ... 19239240
MCF7 IC50 = 0.6 nM 9.22 Cytotoxicity against Pgp deficient human MCF7 cells after 72 hrs by sulforhodami... 18465846
MCF7 IC50 = 0.6 nM 9.22 Cytotoxicity against P-glycoprotein deficient wild type human MCF7 cells after 7... 19239240
NON-PROTEIN TARGET IC50 = 1.8 nM 8.74 Cytotoxicity against multidrug resistant Pgp expressing human NCI/ADR cells afte... 18465846
NON-PROTEIN TARGET IC50 = 1.8 nM 8.74 Cytotoxicity against multidrug-resistant human NCI/ADR cells after 72 hrs 19239240

Literature References

PubMed DOI Target Context # Activities
18465846 10.1021/jm800086e NON-PROTEIN TARGET 3
19239240 10.1021/np8006556 NON-PROTEIN TARGET 3
18465846 10.1021/jm800086e MCF7 2
19239240 10.1021/np8006556 MCF7 2
18465846 10.1021/jm800086e C6 1
19239240 10.1021/np8006556 Unchecked 1

Data from ChEMBL 36 via Core Engine