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Compound Detail

CHEMBL420349

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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](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 CHEMBL420349
Phase Preclinical
Structure Type MOL
InChI Key JTFSQGOZNMBTHL-YIFABKNJSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

844.0
MW (Da)
3.89
ALogP
15
HBA
4
HBD
230.5
PSA (Ų)
0.14
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H61NO15
MW 843.96
Aromatic Rings 1
Heavy Atoms 60
NP-Likeness 1.98

Activity Summary

IC50 11 meas. best 9.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 9.46 9.2325 0.3 4
MCF7S
CHEMBL614328
 IC50 9.46 9.46 0.3 1
A121
CHEMBL613106
 IC50 9.39 9.39 0.4 1
HT-29
CHEMBL384
 IC50 9.28 9.28 0.5 1
A549
CHEMBL392
 IC50 9.28 9.28 0.5 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.29 8.29 5.1 2
MCF7R
CHEMBL614327
 IC50 8.29 8.29 5.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 0.35 nM 9.46 Concentration required to inhibit growth of human tumor MCF-7 (breast) cell line... 8831755
MCF7S IC50 = 0.35 nM 9.46 Cytotoxicity against human mammary tumor cell line MCF7-S 16298526
MCF7 IC50 = 0.35 nM 9.46 Cytotoxicity against Pgp deficient human MCF7 cells after 72 hrs by sulforhodami... 18465846
MCF7 IC50 = 0.35 nM 9.46 Cytotoxicity against P-glycoprotein deficient wild type human MCF7 cells after 7... 19239240
A121 IC50 = 0.41 nM 9.39 Concentration required to inhibit growth of human tumor A121 (ovarian) cell line... 8831755
A549 IC50 = 0.53 nM 9.28 Concentration required to inhibit growth of human tumor A549 (NSCL) cell line. 8831755
HT-29 IC50 = 0.53 nM 9.28 Concentration required to inhibit growth of human tumor HT-29 (colon) cell line. 8831755
MCF7 IC50 = 2.8 nM 8.55 Concentration required to inhibit growth of human tumor MFC7-R (breast) cell lin... 8831755
MCF7R IC50 = 5.1 nM 8.29 Cytotoxicity against human mammary tumor cell line MCF7-R 16298526
NON-PROTEIN TARGET IC50 = 5.1 nM 8.29 Cytotoxicity against multidrug resistant Pgp expressing human NCI/ADR cells afte... 18465846
NON-PROTEIN TARGET IC50 = 5.1 nM 8.29 Cytotoxicity against multidrug-resistant human NCI/ADR cells after 72 hrs 19239240

Literature References

PubMed DOI Target Context # Activities
8831755 10.1021/jm9604080 MCF7 2
18465846 10.1021/jm800086e MCF7 2
19239240 10.1021/np8006556 MCF7 2
8831755 10.1021/jm9604080 A121 1
8831755 10.1021/jm9604080 A549 1
8831755 10.1021/jm9604080 HT-29 1
16298526 10.1016/j.bmcl.2005.10.089 MCF7S 1
16298526 10.1016/j.bmcl.2005.10.089 MCF7R 1
18465846 10.1021/jm800086e NON-PROTEIN TARGET 1
19239240 10.1021/np8006556 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine