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Compound Detail

CHEMBL467163

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CCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3cccc(OC)c3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)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 CHEMBL467163
Phase Preclinical
Structure Type MOL
InChI Key CUNTZARPVFODHJ-DDQWWYRKSA-N
3
Targets
18
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

874.0
MW (Da)
3.90
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 C45H63NO16
MW 873.99
Aromatic Rings 1
Heavy Atoms 62
NP-Likeness 1.84

Activity Summary

IC50 18 meas. best 9.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 9.6 9.1275 0.2 4
MCF7
CHEMBL387
 IC50 9.44 9.44 0.4 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.37 8.8342 0.4 12

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 0.25 nM 9.6 Cytotoxicity against human A2780 cells after 72 hrs 19239240
A2780 IC50 = 0.25 nM 9.6 Cytotoxicity against human A2780 cells 24680057
A2780 IC50 = 0.25 nM 9.6 Cytotoxicity against human A2780 cells after 72 hrs 18465846
MCF7 IC50 = 0.36 nM 9.44 Cytotoxicity against Pgp deficient human MCF7 cells after 72 hrs by sulforhodami... 18465846
MCF7 IC50 = 0.36 nM 9.44 Cytotoxicity against P-glycoprotein deficient wild type human MCF7 cells after 7... 19239240
NON-PROTEIN TARGET IC50 = 0.43 nM 9.37 Cytotoxicity against multidrug resistant Pgp expressing human NCI/ADR cells afte... 18465846
NON-PROTEIN TARGET IC50 = 0.43 nM 9.37 Cytotoxicity against multidrug-resistant human NCI/ADR cells after 72 hrs 19239240
NON-PROTEIN TARGET IC50 = 0.8 nM 9.1 Cytotoxicity against multidrug resistant Pgp expressing human LCC6 cells after 7... 18465846
NON-PROTEIN TARGET IC50 = 0.8 nM 9.1 Cytotoxicity against human LCC-6 cells expressing P-glycoprotein after 72 hrs 19239240
NON-PROTEIN TARGET IC50 = 0.9 nM 9.05 Cytotoxicity against Pgp deficient human LCC6 cells after 72 hrs by sulforhodami... 18465846
NON-PROTEIN TARGET IC50 = 0.9 nM 9.05 Cytotoxicity against P-glycoprotein deficient wild type human LCC-6 cells after ... 19239240
NON-PROTEIN TARGET IC50 = 2.1 nM 8.68 Cytotoxicity against paclitaxel resistant human 1A9PTX22 cells expressing class ... 18465846
NON-PROTEIN TARGET IC50 = 2.1 nM 8.68 Cytotoxicity against paclitaxel-resistant human 1A9PTX22 cells harboring point m... 19239240
NON-PROTEIN TARGET IC50 = 2.1 nM 8.68 Cytotoxicity against paclitaxel-resistant human 1A9PTX22 cells 24680057
NON-PROTEIN TARGET IC50 = 4.91 nM 8.31 Cytotoxicity against paclitaxel resistant human 1A9PTX10 cells expressing class ... 18465846
NON-PROTEIN TARGET IC50 = 4.91 nM 8.31 Cytotoxicity against paclitaxel-resistant human 1A9PTX10 cells harboring point m... 19239240
NON-PROTEIN TARGET IC50 = 4.91 nM 8.31 Cytotoxicity against paclitaxel-resistant human 1A9PTX10 cells 24680057
A2780 IC50 = 19.6 nM 7.71 Resistance factor, ratio of IC50 for human A2780 cells to IC50 for paclitaxel-re... 19239240

Literature References

PubMed DOI Target Context # Activities
18465846 10.1021/jm800086e NON-PROTEIN TARGET 5
19239240 10.1021/np8006556 NON-PROTEIN TARGET 5
18465846 10.1021/jm800086e A2780 3
19239240 10.1021/np8006556 A2780 3
24680057 10.1016/j.bmc.2014.02.036 A2780 3
18465846 10.1021/jm800086e MCF7 2
19239240 10.1021/np8006556 MCF7 2
24680057 10.1016/j.bmc.2014.02.036 NON-PROTEIN TARGET 2
18465846 10.1021/jm800086e C6 1
19239240 10.1021/np8006556 Unchecked 1

Data from ChEMBL 36 via Core Engine