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Compound Detail

CHEMBL495033

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

Basic Information

ChEMBL ID CHEMBL495033
Name CALOTROPAGENIN
Phase Preclinical
Structure Type MOL
InChI Key VRDLGTLMAZPOMK-CSWSNCTRSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
1.75
ALogP
6
HBA
3
HBD
104.1
PSA (Ų)
0.48
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 C23H32O6
MW 404.50
Aromatic Rings 0
Heavy Atoms 29
NP-Likeness 3.53

Activity Summary

IC50 3 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 6.32 6.32 480.0 1
Raji
CHEMBL614628
 IC50 4.62 4.62 24280.0 1
HepG2
CHEMBL395
 IC50 4.25 4.25 56610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 480.0 nM 6.32 Antiproliferative activity against human DU145 cells assessed as reduction in vi... 30830783
Raji IC50 = 24280.0 nM 4.62 Cytotoxicity against human Raji cells by MTT assay 19251412
HepG2 IC50 = 56610.0 nM 4.25 Cytotoxicity against human HepG2 cells by MTT assay 19251412

Literature References

PubMed DOI Target Context # Activities
19251412 10.1016/j.bmcl.2009.02.045 HepG2 1
19251412 10.1016/j.bmcl.2009.02.045 Raji 1
30830783 10.1021/acs.jnatprod.9b00018 DU-145 1

Data from ChEMBL 36 via Core Engine