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Compound Detail

CHEMBL126932

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CC(=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](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 CHEMBL126932
Phase Preclinical
Structure Type MOL
InChI Key FZKDZYMJFJHGJQ-LYEXFJIESA-N
8
Targets
15
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

829.9
MW (Da)
3.50
ALogP
15
HBA
4
HBD
230.5
PSA (Ų)
0.15
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H59NO15
MW 829.94
Aromatic Rings 1
Heavy Atoms 59
NP-Likeness 2.03

Activity Summary

IC50 15 meas. best 9.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 9.46 8.4333 0.3 3
A549
CHEMBL392
 IC50 9.01 9.01 1.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.76 8.218 1.8 5
1A9
CHEMBL614075
 IC50 8.62 8.62 2.4 1
HT-29
CHEMBL384
 IC50 8.49 8.49 3.2 1
A2780
CHEMBL614004
 IC50 8.43 8.43 3.7 1
A121
CHEMBL613106
 IC50 8.42 8.42 3.8 1
HeLa
CHEMBL399
 IC50 8.36 8.155 4.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 0.35 nM 9.46 Cytotoxicity against human MCF7 cells by MTT assay 25047938
A549 IC50 = 0.98 nM 9.01 Concentration required to inhibit growth of human tumor A549 (NSCL) cell line. 8831755
NON-PROTEIN TARGET IC50 = 1.75 nM 8.76 Cytotoxicity against human 1A9PTX10 cells by MTT assay 25047938
1A9 IC50 = 2.4 nM 8.62 Cytotoxicity against human 1A9 cells by MTT assay 25047938
NON-PROTEIN TARGET IC50 = 2.8 nM 8.55 Cytotoxicity against human MCF7/R cells by MTT assay 25047938
HT-29 IC50 = 3.2 nM 8.49 Concentration required to inhibit growth of human tumor HT-29 (colon) cell line. 8831755
A2780 IC50 = 3.7 nM 8.43 Cytotoxicity against human A2780 cells by MTT assay 25047938
A121 IC50 = 3.8 nM 8.42 Concentration required to inhibit growth of human tumor A121 (ovarian) cell line... 8831755
MCF7 IC50 = 4.0 nM 8.4 Concentration required to inhibit growth of human tumor MCF-7 (breast) cell line... 8831755
HeLa IC50 = 4.4 nM 8.36 Cytotoxicity against human HeLa cells by MTT assay 25047938
NON-PROTEIN TARGET IC50 = 4.95 nM 8.3 Cytotoxicity against human 1A9PTX22 cells by MTT assay 25047938
HeLa IC50 = 11.2 nM 7.95 Cytotoxicity against human HeLa cells transfected with wild-type tubulin beta3 b... 25047938
NON-PROTEIN TARGET IC50 = 11.5 nM 7.94 Cytotoxicity against human 1A9/A8 cells by MTT assay 25047938
NON-PROTEIN TARGET IC50 = 29.1 nM 7.54 Cytotoxicity against human A2780AD cells by MTT assay 25047938
MCF7 IC50 = 36.0 nM 7.44 Concentration required to inhibit growth of human tumor MFC7-R (breast) cell lin... 8831755

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 A2780 3
25047938 10.1016/j.bmc.2014.05.048 HeLa 3
8831755 10.1021/jm9604080 MCF7 2
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
8831755 10.1021/jm9604080 A121 1
8831755 10.1021/jm9604080 A549 1
8831755 10.1021/jm9604080 HT-29 1
25047938 10.1016/j.bmc.2014.05.048 Tubulin 1

Data from ChEMBL 36 via Core Engine