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Compound Detail

CHEMBL502986

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CCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC4CCCC4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL502986
Phase Preclinical
Structure Type MOL
InChI Key QLDBDWTYYPKINL-PHGMAVRCSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

854.0
MW (Da)
3.96
ALogP
15
HBA
4
HBD
230.5
PSA (Ų)
0.14
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C45H59NO15
MW 853.96
Aromatic Rings 1
Heavy Atoms 61
NP-Likeness 2.14

Activity Summary

IC50 8 meas. best 9.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.03 8.34 0.9 6
MCF7
CHEMBL387
 IC50 8.85 8.85 1.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 0.94 nM 9.03 Cytotoxicity against Pgp deficient human LCC6 cells after 72 hrs by sulforhodami... 18465846
NON-PROTEIN TARGET IC50 = 0.94 nM 9.03 Cytotoxicity against P-glycoprotein deficient wild type human LCC-6 cells after ... 19239240
MCF7 IC50 = 1.4 nM 8.85 Cytotoxicity against Pgp deficient human MCF7 cells after 72 hrs by sulforhodami... 18465846
MCF7 IC50 = 1.4 nM 8.85 Cytotoxicity against P-glycoprotein deficient wild type human MCF7 cells after 7... 19239240
NON-PROTEIN TARGET IC50 = 8.6 nM 8.07 Cytotoxicity against multidrug resistant Pgp expressing human NCI/ADR cells afte... 18465846
NON-PROTEIN TARGET IC50 = 8.6 nM 8.07 Cytotoxicity against multidrug-resistant human NCI/ADR cells after 72 hrs 19239240
NON-PROTEIN TARGET IC50 = 12.0 nM 7.92 Cytotoxicity against multidrug resistant Pgp expressing human LCC6 cells after 7... 18465846
NON-PROTEIN TARGET IC50 = 12.0 nM 7.92 Cytotoxicity against human LCC-6 cells expressing P-glycoprotein 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