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Compound Detail

CHEMBL449767

DESGLUCOUZARIN
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C[C@]12CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL449767
Name DESGLUCOUZARIN
Phase Preclinical
Structure Type MOL
InChI Key CMHWMOGWFZWDMR-UEVATAMWSA-N
14
Targets
18
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

536.7
MW (Da)
1.43
ALogP
9
HBA
5
HBD
145.9
PSA (Ų)
0.27
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C29H44O9
MW 536.66
Aromatic Rings 0
Heavy Atoms 38
NP-Likeness 3.02

Activity Summary

IC50 17 meas. best 6.52
EC50 1 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 6.52 6.52 300.0 1
HeLa
CHEMBL399
 IC50 6.22 6.22 600.0 1
Raji
CHEMBL614628
 IC50 6.12 6.12 750.0 1
ADMET
CHEMBL612558
 IC50 5.98 5.135 1050.0 2
Unchecked
CHEMBL612545
 EC50 5.96 5.96 1100.0 1
Hs-578T
CHEMBL614645
 IC50 5.8 5.0233 1570.0 3
BT-549
CHEMBL614072
 IC50 5.75 5.75 1800.0 1
MCF7
CHEMBL387
 IC50 5.22 4.995 6000.0 2
Calu-1
CHEMBL613505
 IC50 5.19 5.19 6500.0 1
U-251
CHEMBL615022
 IC50 5.1 5.1 8000.0 1
HepG2
CHEMBL395
 IC50 5.07 5.07 8530.0 1
MDA-MB-231
CHEMBL400
 IC50 5.0 5.0 10000.0 1
T47D
CHEMBL614361
 IC50 4.93 4.93 11700.0 1
SK-BR-3
CHEMBL613834
 IC50 4.74 4.74 18100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 300.0 nM 6.52 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 30629433
HeLa IC50 = 600.0 nM 6.22 Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay 30629433
Raji IC50 = 750.0 nM 6.12 Cytotoxicity against human Raji cells by MTT assay 19251412
ADMET IC50 = 1050.0 nM 5.98 Cytotoxicity against human Hs578Bst cells after 72 hrs by CellTiter-Glo assay 22316168
Unchecked EC50 = 1100.0 nM 5.96 Inhibition of porcine cerebral cortex Na+/K+-ATPase after 15 mins by ADP-Glo rea... 32649211
Hs-578T IC50 = 1570.0 nM 5.8 Cytotoxicity against human Hs-578T cells assessed as reduction in cell viability... 32649211
BT-549 IC50 = 1800.0 nM 5.75 Cytotoxicity against human BT-549 cells assessed as reduction in cell viability ... 32649211
MCF7 IC50 = 6000.0 nM 5.22 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 30629433
Hs-578T IC50 = 6280.0 nM 5.2 Cytotoxicity against human Hs578T cells after 72 hrs by CellTiter-Glo assay 22316168
Calu-1 IC50 = 6500.0 nM 5.19 Antiproliferative activity against human Calu1 cells after 72 hrs by MTT assay 30629433
U-251 IC50 = 8000.0 nM 5.1 Antiproliferative activity against human U251MG cells after 72 hrs by MTT assay 30629433
HepG2 IC50 = 8530.0 nM 5.07 Cytotoxicity against human HepG2 cells by MTT assay 19251412
MDA-MB-231 IC50 = 10000.0 nM 5.0 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 32649211
T47D IC50 = 11700.0 nM 4.93 Cytotoxicity against human T47D cells after 72 hrs by CellTiter-Glo assay 22316168
MCF7 IC50 = 17000.0 nM 4.77 Cytotoxicity against human MCF7 cells after 72 hrs by CellTiter-Glo assay 22316168
SK-BR-3 IC50 = 18100.0 nM 4.74 Cytotoxicity against human SK-BR-3 cells after 72 hrs by CellTiter-Glo assay 22316168
ADMET IC50 = 51600.0 nM 4.29 Cytotoxicity against human Hs578Bst cells at 40 uM after 72 hrs by CellTiter-Glo... 22316168
Hs-578T IC50 = 85500.0 nM 4.07 Cytotoxicity against human Hs578T cells at 40 uM after 72 hrs by CellTiter-Glo a... 22316168

Literature References

PubMed DOI Target Context # Activities
22316168 10.1021/np2008076 Hs-578T 2
22316168 10.1021/np2008076 ADMET 2
32649211 10.1021/acs.jnatprod.0c00423 Unchecked 2
19251412 10.1016/j.bmcl.2009.02.045 HepG2 1
19251412 10.1016/j.bmcl.2009.02.045 Raji 1
22316168 10.1021/np2008076 MCF7 1
22316168 10.1021/np2008076 T47D 1
22316168 10.1021/np2008076 SK-BR-3 1
30629433 10.1021/acs.jnatprod.8b00630 PC-3 1
30629433 10.1021/acs.jnatprod.8b00630 HeLa 1
30629433 10.1021/acs.jnatprod.8b00630 MCF7 1
30629433 10.1021/acs.jnatprod.8b00630 Calu-1 1
30629433 10.1021/acs.jnatprod.8b00630 U-251 1
32649211 10.1021/acs.jnatprod.0c00423 BT-549 1
32649211 10.1021/acs.jnatprod.0c00423 Hs-578T 1
32649211 10.1021/acs.jnatprod.0c00423 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine