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Compound Detail

CHEMBL551337

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CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)N(C)C)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(F)F)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL551337
Phase Preclinical
Structure Type MOL
InChI Key MEDIGGWPHCDUMJ-BNDYILMLSA-N
8
Targets
15
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

864.9
MW (Da)
3.37
ALogP
15
HBA
4
HBD
233.8
PSA (Ų)
0.16
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H54F2N2O15
MW 864.89
Aromatic Rings 1
Heavy Atoms 61
NP-Likeness 1.78

Activity Summary

IC50 15 meas. best 9.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 9.89 9.3833 0.1 3
HCT-116
CHEMBL394
 IC50 9.85 9.85 0.1 1
HT-29
CHEMBL384
 IC50 9.34 9.34 0.5 1
PANC-1
CHEMBL614139
 IC50 8.8 8.8 1.6 1
HeLa
CHEMBL399
 IC50 8.6 8.53 2.5 2
1A9
CHEMBL614075
 IC50 8.49 8.49 3.2 1
A2780
CHEMBL614004
 IC50 8.46 8.46 3.5 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.4 8.204 4.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 0.13 nM 9.89 Cytotoxicity against P-glycoprotein deficient wild type human MCF7 cells after 7... 19239240
MCF7 IC50 = 0.13 nM 9.89 Cytotoxicity against human MCF7 cells by MTT assay 25047938
HCT-116 IC50 = 0.14 nM 9.85 Cytotoxicity against CD133 positive human HCT116 cells 29468872
HT-29 IC50 = 0.46 nM 9.34 Cytotoxicity against human HT-29 cells after 72 hrs 19239240
PANC-1 IC50 = 1.58 nM 8.8 Cytotoxicity against human PANC1 cells expressing mdr1, mrp1, mrp2, lrp genes af... 19239240
HeLa IC50 = 2.5 nM 8.6 Cytotoxicity against human HeLa cells by MTT assay 25047938
1A9 IC50 = 3.2 nM 8.49 Cytotoxicity against human 1A9 cells by MTT assay 25047938
A2780 IC50 = 3.5 nM 8.46 Cytotoxicity against human A2780 cells by MTT assay 25047938
HeLa IC50 = 3.5 nM 8.46 Cytotoxicity against human HeLa cells transfected with wild-type tubulin beta3 b... 25047938
NON-PROTEIN TARGET IC50 = 4.0 nM 8.4 Cytotoxicity against human 1A9/A8 cells by MTT assay 25047938
MCF7 IC50 = 4.3 nM 8.37 Cytotoxicity against human MCF7 cells expressing P-glycoprotein after 72 hrs 19239240
NON-PROTEIN TARGET IC50 = 4.3 nM 8.37 Cytotoxicity against human MCF7/R cells by MTT assay 25047938
NON-PROTEIN TARGET IC50 = 5.25 nM 8.28 Cytotoxicity against human 1A9PTX10 cells by MTT assay 25047938
NON-PROTEIN TARGET IC50 = 7.0 nM 8.15 Cytotoxicity against human 1A9PTX22 cells by MTT assay 25047938
NON-PROTEIN TARGET IC50 = 15.1 nM 7.82 Cytotoxicity against human A2780AD cells by MTT assay 25047938

Literature References

PubMed DOI Target Context # Activities
25047938 10.1016/j.bmc.2014.05.048 Unchecked 12
25047938 10.1016/j.bmc.2014.05.048 NON-PROTEIN TARGET 5
25047938 10.1016/j.bmc.2014.05.048 1A9 4
19239240 10.1021/np8006556 MCF7 3
25047938 10.1016/j.bmc.2014.05.048 A2780 3
25047938 10.1016/j.bmc.2014.05.048 HeLa 3
25047938 10.1016/j.bmc.2014.05.048 MCF7 2
25047938 10.1016/j.bmc.2014.05.048 Molecular identity unknown 2
25047938 10.1016/j.bmc.2014.05.048 A549 2
19239240 10.1021/np8006556 HT-29 1
19239240 10.1021/np8006556 PANC-1 1
25047938 10.1016/j.bmc.2014.05.048 Tubulin 1
29468872 10.1021/acs.jnatprod.7b01012 HCT-116 1

Data from ChEMBL 36 via Core Engine