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Compound Detail

CHEMBL495179

COROGLAUCIGENIN
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C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43CO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL495179
Name COROGLAUCIGENIN
Phase Preclinical
Structure Type MOL
InChI Key CDMVQQAHEQVSMF-AULARHRYSA-N
11
Targets
11
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
2.58
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H34O5
MW 390.52
Aromatic Rings 0
Heavy Atoms 28
NP-Likeness 3.36

Activity Summary

IC50 10 meas. best 6.85
EC50 1 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Raji
CHEMBL614628
 IC50 6.85 6.85 140.0 1
PC-3
CHEMBL390
 IC50 6.4 6.4 400.0 1
Unchecked
CHEMBL612545
 EC50 5.96 5.96 1100.0 1
Hs-578T
CHEMBL614645
 IC50 5.75 5.75 1800.0 1
BT-549
CHEMBL614072
 IC50 5.64 5.64 2300.0 1
HeLa
CHEMBL399
 IC50 5.38 5.38 4200.0 1
U-251
CHEMBL615022
 IC50 5.3 5.3 5000.0 1
Calu-1
CHEMBL613505
 IC50 5.24 5.24 5800.0 1
HepG2
CHEMBL395
 IC50 5.17 5.17 6700.0 1
MCF7
CHEMBL387
 IC50 5.16 5.16 7000.0 1
MDA-MB-231
CHEMBL400
 IC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Raji IC50 = 140.0 nM 6.85 Cytotoxicity against human Raji cells by MTT assay 19251412
PC-3 IC50 = 400.0 nM 6.4 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 30629433
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 = 1800.0 nM 5.75 Cytotoxicity against human Hs-578T cells assessed as reduction in cell viability... 32649211
BT-549 IC50 = 2300.0 nM 5.64 Cytotoxicity against human BT-549 cells assessed as reduction in cell viability ... 32649211
HeLa IC50 = 4200.0 nM 5.38 Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay 30629433
U-251 IC50 = 5000.0 nM 5.3 Antiproliferative activity against human U251MG cells after 72 hrs by MTT assay 30629433
Calu-1 IC50 = 5800.0 nM 5.24 Antiproliferative activity against human Calu1 cells after 72 hrs by MTT assay 30629433
HepG2 IC50 = 6700.0 nM 5.17 Cytotoxicity against human HepG2 cells by MTT assay 19251412
MCF7 IC50 = 7000.0 nM 5.16 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 30629433
MDA-MB-231 IC50 = 20000.0 nM 4.7 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 32649211

Literature References

PubMed DOI Target Context # Activities
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
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