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Compound Detail

CHEMBL3334709

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CCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3cccc(N=[N+]=[N-])c3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)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 CHEMBL3334709
Phase Preclinical
Structure Type MOL
InChI Key YCVWGGIHFKEIEP-GURFMBPNSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

905.0
MW (Da)
5.16
ALogP
16
HBA
4
HBD
279.3
PSA (Ų)
0.06
QED
3
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C46H56N4O15
MW 904.97
Aromatic Rings 2
Heavy Atoms 65
NP-Likeness 1.67

Activity Summary

IC50 10 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 8.72 8.72 1.9 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.62 7.964 2.4 5
1A9
CHEMBL614075
 IC50 8.51 8.51 3.1 1
A2780
CHEMBL614004
 IC50 8.15 8.15 7.0 1
HeLa
CHEMBL399
 IC50 8.04 7.92 9.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 1.9 nM 8.72 Cytotoxicity against human MCF7 cells by MTT assay 25047938
NON-PROTEIN TARGET IC50 = 2.4 nM 8.62 Cytotoxicity against human 1A9PTX10 cells by MTT assay 25047938
1A9 IC50 = 3.1 nM 8.51 Cytotoxicity against human 1A9 cells by MTT assay 25047938
NON-PROTEIN TARGET IC50 = 3.8 nM 8.42 Cytotoxicity against human 1A9/A8 cells by MTT assay 25047938
A2780 IC50 = 7.0 nM 8.15 Cytotoxicity against human A2780 cells by MTT assay 25047938
NON-PROTEIN TARGET IC50 = 9.1 nM 8.04 Cytotoxicity against human A2780AD cells by MTT assay 25047938
HeLa IC50 = 9.2 nM 8.04 Cytotoxicity against human HeLa cells by MTT assay 25047938
NON-PROTEIN TARGET IC50 = 12.0 nM 7.92 Cytotoxicity against human 1A9PTX22 cells by MTT assay 25047938
HeLa IC50 = 16.0 nM 7.8 Cytotoxicity against human HeLa cells transfected with wild-type tubulin beta3 b... 25047938
NON-PROTEIN TARGET IC50 = 153.0 nM 6.82 Cytotoxicity against human MCF7/R cells by MTT assay 25047938

Literature References

PubMed DOI Target Context # Activities
25047938 10.1016/j.bmc.2014.05.048 Unchecked 10
25047938 10.1016/j.bmc.2014.05.048 NON-PROTEIN TARGET 5
25047938 10.1016/j.bmc.2014.05.048 1A9 4
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 A2780 1
25047938 10.1016/j.bmc.2014.05.048 Tubulin 1

Data from ChEMBL 36 via Core Engine