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Compound Detail

CHEMBL550365

ICOGENIN(BETA)
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CO[C@]1(CC[C@@H](C)CO)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL550365
Name ICOGENIN(BETA)
Phase Preclinical
Structure Type MOL
InChI Key YDURWQJGBGEELH-DIHIZIDRSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

917.1
MW (Da)
-0.18
ALogP
18
HBA
10
HBD
276.1
PSA (Ų)
0.11
QED
3
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C46H76O18
MW 917.10
Aromatic Rings 0
Heavy Atoms 64
NP-Likeness 2.39

Activity Summary

IC50 10 meas. best 6.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PANC-1
CHEMBL614139
 IC50 6.08 6.08 840.0 1
Bel-7402
CHEMBL614279
 IC50 6.07 6.07 860.0 1
A2780
CHEMBL614004
 IC50 6.04 6.04 920.0 1
HCT-8
CHEMBL613510
 IC50 6.03 6.03 930.0 1
SW1990
CHEMBL1075592
 IC50 6.0 6.0 1000.0 1
MCF7
CHEMBL387
 IC50 5.97 5.97 1070.0 1
Capan-2
CHEMBL1075417
 IC50 5.96 5.96 1100.0 1
BXPC-3
CHEMBL614530
 IC50 5.96 5.96 1100.0 1
A549
CHEMBL392
 IC50 5.73 5.73 1860.0 1
HL-60
CHEMBL383
 IC50 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PANC-1 IC50 = 840.0 nM 6.08 Cytotoxicity against human PANC1 cells after 72 hrs by MTT assay 19362474
Bel-7402 IC50 = 860.0 nM 6.07 Cytotoxicity against human Bel7402 cells after 72 hrs by MTT assay 19362474
A2780 IC50 = 920.0 nM 6.04 Cytotoxicity against human A2780 cells after 72 hrs by MTT assay 19362474
HCT-8 IC50 = 930.0 nM 6.03 Cytotoxicity against human HCT8 cells after 72 hrs by MTT assay 19362474
SW1990 IC50 = 1000.0 nM 6.0 Cytotoxicity against human SW1990 cells after 72 hrs by MTT assay 19362474
MCF7 IC50 = 1070.0 nM 5.97 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 19362474
BXPC-3 IC50 = 1100.0 nM 5.96 Cytotoxicity against human BxPC3 cells after 72 hrs by MTT assay 19362474
Capan-2 IC50 = 1100.0 nM 5.96 Cytotoxicity against human Capan2 cells after 72 hrs by MTT assay 19362474
A549 IC50 = 1860.0 nM 5.73 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 19362474
HL-60 IC50 = 2600.0 nM 5.58 Cytotoxicity against human HL60 cells after 72 hrs 19362474

Literature References

PubMed DOI Target Context # Activities
19362474 10.1016/j.bmcl.2009.03.092 SW1990 1
19362474 10.1016/j.bmcl.2009.03.092 BXPC-3 1
19362474 10.1016/j.bmcl.2009.03.092 Capan-2 1
19362474 10.1016/j.bmcl.2009.03.092 PANC-1 1
19362474 10.1016/j.bmcl.2009.03.092 A549 1
19362474 10.1016/j.bmcl.2009.03.092 Bel-7402 1
19362474 10.1016/j.bmcl.2009.03.092 A2780 1
19362474 10.1016/j.bmcl.2009.03.092 HCT-8 1
19362474 10.1016/j.bmcl.2009.03.092 MCF7 1
19362474 10.1016/j.bmcl.2009.03.092 HL-60 1

Data from ChEMBL 36 via Core Engine