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Compound Detail

CHEMBL495949

CALOTROPIN
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C[C@@H]1C[C@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C[C@H]3O[C@@H]2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL495949
Name CALOTROPIN
Phase Preclinical
Structure Type MOL
InChI Key OWPWFVVPBYFKBG-NYVHBPEFSA-N
11
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

532.6
MW (Da)
2.00
ALogP
9
HBA
3
HBD
131.8
PSA (Ų)
0.28
QED
1
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 C29H40O9
MW 532.63
Aromatic Rings 0
Heavy Atoms 38
NP-Likeness 3.57

Activity Summary

IC50 10 meas. best 7.7
EC50 1 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Raji
CHEMBL614628
 IC50 7.7 7.7 20.0 1
DU-145
CHEMBL613508
 IC50 7.52 7.52 30.0 1
BT-549
CHEMBL614072
 IC50 7.52 7.52 30.0 1
HepG2
CHEMBL395
 IC50 7.4 7.4 40.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.38 7.38 41.3 1
Hs-578T
CHEMBL614645
 IC50 7.22 7.22 60.0 1
KB
CHEMBL398
 IC50 7.21 7.21 62.0 1
Unchecked
CHEMBL612545
 EC50 6.44 6.44 360.0 1
MDA-MB-231
CHEMBL400
 IC50 6.36 6.36 440.0 1
NCI-H187
CHEMBL2366276
 IC50 6.33 6.33 471.0 1
Neurogenic locus notch homolog protein 1
CHEMBL2146346
 IC50 6.1 6.1 800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Raji IC50 = 20.0 nM 7.7 Cytotoxicity against human Raji cells by MTT assay 19251412
DU-145 IC50 = 30.0 nM 7.52 Antiproliferative activity against human DU145 cells assessed as reduction in vi... 30830783
BT-549 IC50 = 30.0 nM 7.52 Cytotoxicity against human BT-549 cells assessed as reduction in cell viability ... 32649211
HepG2 IC50 = 40.0 nM 7.4 Cytotoxicity against human HepG2 cells by MTT assay 19251412
NON-PROTEIN TARGET IC50 = 41.3 nM 7.38 Cytotoxicity against human BC cells by SRB assay 16933890
Hs-578T IC50 = 60.0 nM 7.22 Cytotoxicity against human Hs-578T cells assessed as reduction in cell viability... 32649211
KB IC50 = 62.0 nM 7.21 Cytotoxicity against human KB cells by SRB assay 16933890
Unchecked EC50 = 360.0 nM 6.44 Inhibition of porcine cerebral cortex Na+/K+-ATPase after 15 mins by ADP-Glo rea... 32649211
MDA-MB-231 IC50 = 440.0 nM 6.36 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 32649211
NCI-H187 IC50 = 471.0 nM 6.33 Cytotoxicity against human NCI-H187 cells by SRB assay 16933890
Neurogenic locus notch homolog protein 1 IC50 = 800.0 nM 6.1 Inhibition of recombinant mouse N-terminal FLAG-tagged Notch1 (1704 to 2531 resi... 28817274

Literature References

PubMed DOI Target Context # Activities
32649211 10.1021/acs.jnatprod.0c00423 Unchecked 5
28817274 10.1021/acs.jnatprod.7b00282 Neurogenic locus notch homolog protein 1 2
16933890 10.1021/np060249f Plasmodium falciparum 1
34633803 10.1021/acs.jnatprod.1c00565 Oryctolagus cuniculus 1
32649211 10.1021/acs.jnatprod.0c00423 MDA-MB-231 1
32649211 10.1021/acs.jnatprod.0c00423 Hs-578T 1
32649211 10.1021/acs.jnatprod.0c00423 BT-549 1
31967821 10.1021/acs.jnatprod.9b00875 HeLa 1
31967821 10.1021/acs.jnatprod.9b00875 PANC-1 1
30830783 10.1021/acs.jnatprod.9b00018 DU-145 1
28817274 10.1021/acs.jnatprod.7b00282 Gamma-secretase 1
19251412 10.1016/j.bmcl.2009.02.045 HepG2 1
16933890 10.1021/np060249f NCI-H187 1
16933890 10.1021/np060249f NON-PROTEIN TARGET 1
16933890 10.1021/np060249f KB 1
16252914 10.1021/np0501740 KB 1
16252914 10.1021/np0501740 HepG2 1
16252914 10.1021/np0501740 MCF7 1
16252914 10.1021/np0501740 MDA-MB-231 1
16252914 10.1021/np0501740 A549 1

Data from ChEMBL 36 via Core Engine