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Compound Detail

CHEMBL126678

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CCC(=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](C=C(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 CHEMBL126678
Phase Preclinical
Structure Type MOL
InChI Key PZOIEGMACMYQQY-YIFABKNJSA-N
9
Targets
17
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

842.0
MW (Da)
3.81
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 C44H59NO15
MW 841.95
Aromatic Rings 1
Heavy Atoms 60
NP-Likeness 2.07

Activity Summary

IC50 17 meas. best 10.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-431
CHEMBL614069
 IC50 10.05 10.05 0.1 2
A549
CHEMBL392
 IC50 10.0 9.8467 0.1 3
A121
CHEMBL613106
 IC50 9.92 9.92 0.1 1
MCF7
CHEMBL387
 IC50 9.74 9.524 0.2 5
MCF7S
CHEMBL614328
 IC50 9.74 9.74 0.2 1
HT-29
CHEMBL384
 IC50 9.51 9.51 0.3 1
NCI/ADR-RES
CHEMBL613829
 IC50 8.66 8.66 2.2 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.4 8.4 4.0 2
MCF7R
CHEMBL614327
 IC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-431 IC50 = 0.09 nM 10.05 Cytotoxicity against human A431 cells 17419065
A-431 IC50 = 0.09 nM 10.05 In vitro cytotoxicity of compound against human A431 (epidermoid) cancer cell li... 12477344
A549 IC50 = 0.1 nM 10.0 In vitro cytotoxicity of compound against human A549 (non small cell lung) cance... 12477344
A549 IC50 = 0.1 nM 10.0 Cytotoxicity against human A549 cells 17419065
A121 IC50 = 0.12 nM 9.92 Concentration required to inhibit growth of human tumor A121 (ovarian) cell line... 8831755
MCF7 IC50 = 0.18 nM 9.74 Cytotoxicity against Pgp deficient human MCF7 cells after 72 hrs by sulforhodami... 18465846
MCF7 IC50 = 0.18 nM 9.74 Cytotoxicity against P-glycoprotein deficient wild type human MCF7 cells after 7... 19239240
MCF7S IC50 = 0.18 nM 9.74 Cytotoxicity against human mammary tumor cell line MCF7-S 16298526
MCF7 IC50 = 0.18 nM 9.74 In vitro cytotoxicity of compound against human MCF-7 (breast) cancer cell line ... 12477344
MCF7 IC50 = 0.18 nM 9.74 Concentration required to inhibit growth of human tumor MCF-7 (breast) cell line... 8831755
A549 IC50 = 0.29 nM 9.54 Concentration required to inhibit growth of human tumor A549 (NSCL) cell line. 8831755
HT-29 IC50 = 0.31 nM 9.51 Concentration required to inhibit growth of human tumor HT-29 (colon) cell line. 8831755
MCF7 IC50 = 2.2 nM 8.66 Concentration required to inhibit growth of human tumor MFC7-R (breast) cell lin... 8831755
NCI/ADR-RES IC50 = 2.2 nM 8.66 In vitro cytotoxicity of compound against human MCF-7-MDR (breast) cancer cell l... 12477344
MCF7R IC50 = 4.0 nM 8.4 Cytotoxicity against human mammary tumor cell line MCF7-R 16298526
NON-PROTEIN TARGET IC50 = 4.0 nM 8.4 Cytotoxicity against multidrug resistant Pgp expressing human NCI/ADR cells afte... 18465846
NON-PROTEIN TARGET IC50 = 4.0 nM 8.4 Cytotoxicity against multidrug-resistant human NCI/ADR cells after 72 hrs 19239240

Literature References

PubMed DOI Target Context # Activities
8831755 10.1021/jm9604080 Mus musculus 9
8831755 10.1021/jm9604080 MCF7 2
19239240 10.1021/np8006556 MCF7 2
18465846 10.1021/jm800086e MCF7 2
16298526 10.1016/j.bmcl.2005.10.089 MCF7S 1
24680057 10.1016/j.bmc.2014.02.036 HeLa 1
19239240 10.1021/np8006556 NON-PROTEIN TARGET 1
18465846 10.1021/jm800086e NON-PROTEIN TARGET 1
17419065 10.1016/j.bmc.2007.03.041 A549 1
17419065 10.1016/j.bmc.2007.03.041 A-431 1
16298526 10.1016/j.bmcl.2005.10.089 DLD-1 1
16298526 10.1016/j.bmcl.2005.10.089 MCF7R 1
8831755 10.1021/jm9604080 A121 1
12477344 10.1021/jm025540g NCI/ADR-RES 1
12477344 10.1021/jm025540g MCF7 1
12477344 10.1021/jm025540g A549 1
12477344 10.1021/jm025540g A-431 1
8831755 10.1021/jm9604080 HT-29 1
8831755 10.1021/jm9604080 A549 1

Data from ChEMBL 36 via Core Engine