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Compound Detail

CHEMBL449686

STREBLOSIDE
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CO[C@H]1[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H](O)[C@@H]1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL449686
Name STREBLOSIDE
Phase Preclinical
Structure Type MOL
InChI Key BGGIZHKHJBQRTI-HJKWRMQUSA-N
15
Targets
26
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

578.7
MW (Da)
2.06
ALogP
10
HBA
3
HBD
141.0
PSA (Ų)
0.24
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C31H46O10
MW 578.70
Aromatic Rings 0
Heavy Atoms 41
NP-Likeness 3.02

Activity Summary

IC50 26 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanoma cell line
CHEMBL613892
 IC50 7.36 7.36 44.0 1
Ovarian cancer cell line
CHEMBL613895
 IC50 7.36 7.36 44.0 1
Breast carcinoma cell
CHEMBL614026
 IC50 7.36 7.36 44.0 1
OVCAR-3
CHEMBL614213
 IC50 7.36 7.04 44.0 3
Unchecked
CHEMBL612545
 IC50 7.29 6.488 50.9 5
MDA-MB-435
CHEMBL614697
 IC50 7.1 7.075 78.7 2
Kasumi 1
CHEMBL613988
 IC50 7.07 7.07 86.0 1
MV4-11
CHEMBL613835
 IC50 7.05 7.05 90.0 1
OVCAR-8
CHEMBL612555
 IC50 7.04 7.04 91.1 1
HT-29
CHEMBL384
 IC50 7.0 6.8467 101.0 3
NCI-H1299
CHEMBL612255
 IC50 6.96 6.75 110.0 2
MDA-MB-231
CHEMBL400
 IC50 6.87 6.53 134.0 2
OVCAR-4
CHEMBL614051
 IC50 6.34 6.34 457.3 1
OVCAR-5
CHEMBL614214
 IC50 6.27 6.27 541.2 1
KURAMOCHI
CHEMBL2366119
 IC50 5.46 5.46 3437.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Breast carcinoma cell IC50 = 44.0 nM 7.36 Antiproliferative activity against human breast cancer cells after 72 hrs by Cel... 35213158
Melanoma cell line IC50 = 44.0 nM 7.36 Antiproliferative activity against human melanoma cells after 72 hrs by CellTite... 35213158
Ovarian cancer cell line IC50 = 44.0 nM 7.36 Antiproliferative activity against human ovarian cancer cells after 72 hrs by Ce... 35213158
OVCAR-3 IC50 = 44.0 nM 7.36 Cytotoxicity against human OVCAR3 cells incubated for 72 hrs by CellTiter 96 aqu... 27983842
Unchecked IC50 = 50.9 nM 7.29 Antiproliferative activity against human IOSE-80 cells after 72 hrs by CellTiter... 28234008
MDA-MB-435 IC50 = 78.7 nM 7.1 Antiproliferative activity against human MDA-MB-435 cells after 72 hrs by CellTi... 28234008
Unchecked IC50 = 79.0 nM 7.1 Cytotoxicity against human MDA-MB-235 cells assessed as inhibition of cell viabi... 31953129
Kasumi 1 IC50 = 86.0 nM 7.07 Cytotoxicity against human Kasumi-1 cells incubated for 48 hrs by MTS assay 27983842
MDA-MB-435 IC50 = 90.0 nM 7.05 Cytotoxicity against human MDA-MB-435 cells incubated for 72 hrs by CellTiter 96... 27983842
MV4-11 IC50 = 90.0 nM 7.05 Cytotoxicity against human MV4-11 cells incubated for 48 hrs by MTS assay 27983842
OVCAR-8 IC50 = 91.1 nM 7.04 Antiproliferative activity against human OVCAR8 cells after 72 hrs by CellTiter ... 28234008
HT-29 IC50 = 101.0 nM 7.0 Antiproliferative activity against human HT-29 cells after 72 hrs by CellTiter 9... 28234008
NCI-H1299 IC50 = 110.0 nM 6.96 Cytotoxicity against human H1299 cells incubated for 24 hrs by MTT assay 27983842
OVCAR-3 IC50 = 130.0 nM 6.89 Cytotoxicity against human OVCAR3 cells assessed as inhibition of cell viability... 31953129
MDA-MB-231 IC50 = 134.0 nM 6.87 Cytotoxicity against human MDA-MB-231 cells incubated for 72 hrs by CellTiter 96... 27983842
OVCAR-3 IC50 = 134.1 nM 6.87 Antiproliferative activity against human OVCAR3 cells after 72 hrs by CellTiter ... 28234008
Unchecked IC50 = 159.7 nM 6.8 Inhibition of Sodium/potassium-transporting ATPase in porcine cerebral cortex us... 31953129
HT-29 IC50 = 170.0 nM 6.77 Cytotoxicity against human HT-29 cells incubated for 72 hrs by SRB assay 27983842
HT-29 IC50 = 170.0 nM 6.77 Cytotoxicity against human HT-29 cells assessed as inhibition of cell viability ... 31953129
NCI-H1299 IC50 = 290.0 nM 6.54 Cytotoxicity against human H1299 cells assessed as inhibition of cell viability ... 31953129

Literature References

PubMed DOI Target Context # Activities
28234008 10.1021/acs.jnatprod.6b01150 Unchecked 18
28234008 10.1021/acs.jnatprod.6b01150 OVCAR-3 8
27983842 10.1021/acs.jnatprod.6b00924 Mus musculus 3
28234008 10.1021/acs.jnatprod.6b01150 Voltage-gated inwardly rectifying potassium channel KCNH2 3
31953129 10.1016/j.bmc.2019.115301 Unchecked 3
27983842 10.1021/acs.jnatprod.6b00924 MDA-MB-231 2
27983842 10.1021/acs.jnatprod.6b00924 Unchecked 2
27983842 10.1021/acs.jnatprod.6b00924 OVCAR-3 2
27983842 10.1021/acs.jnatprod.6b00924 MDA-MB-435 2
27983842 10.1021/acs.jnatprod.6b00924 PBMC 1
27983842 10.1021/acs.jnatprod.6b00924 NCI-H1299 1
27983842 10.1021/acs.jnatprod.6b00924 Kasumi 1 1
1812211 10.1021/np50078a006 Calf thymus DNA 1
27983842 10.1021/acs.jnatprod.6b00924 HT-29 1
27983842 10.1021/acs.jnatprod.6b00924 MV4-11 1
28234008 10.1021/acs.jnatprod.6b01150 HT-29 1
35213158 10.1021/acs.jnatprod.2c00036 Ovarian cancer cell line 1
28234008 10.1021/acs.jnatprod.6b01150 MDA-MB-435 1
28234008 10.1021/acs.jnatprod.6b01150 KURAMOCHI 1
4093781 10.1021/np50042a019 KB 1

Data from ChEMBL 36 via Core Engine