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Compound Detail

CHEMBL502100

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C=CC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3cccc(OC)c3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)CC)C(=C1C)C2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL502100
Phase Preclinical
Structure Type MOL
InChI Key JVLIMUPWKISPQY-YIFABKNJSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

858.0
MW (Da)
3.43
ALogP
16
HBA
4
HBD
239.8
PSA (Ų)
0.13
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H59NO16
MW 857.95
Aromatic Rings 1
Heavy Atoms 61
NP-Likeness 1.89

Activity Summary

IC50 8 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 9.1 9.1 0.8 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.92 8.3533 1.2 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 0.8 nM 9.1 Cytotoxicity against Pgp deficient human MCF7 cells after 72 hrs by sulforhodami... 18465846
MCF7 IC50 = 0.8 nM 9.1 Cytotoxicity against P-glycoprotein deficient wild type human MCF7 cells after 7... 19239240
NON-PROTEIN TARGET IC50 = 1.2 nM 8.92 Cytotoxicity against Pgp deficient human LCC6 cells after 72 hrs by sulforhodami... 18465846
NON-PROTEIN TARGET IC50 = 1.2 nM 8.92 Cytotoxicity against P-glycoprotein deficient wild type human LCC-6 cells after ... 19239240
NON-PROTEIN TARGET IC50 = 8.4 nM 8.08 Cytotoxicity against multidrug resistant Pgp expressing human LCC6 cells after 7... 18465846
NON-PROTEIN TARGET IC50 = 8.4 nM 8.08 Cytotoxicity against human LCC-6 cells expressing P-glycoprotein after 72 hrs 19239240
NON-PROTEIN TARGET IC50 = 8.7 nM 8.06 Cytotoxicity against multidrug resistant Pgp expressing human NCI/ADR cells afte... 18465846
NON-PROTEIN TARGET IC50 = 8.7 nM 8.06 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