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Compound Detail

CHEMBL225369

METHYL PAPYRIFERATE
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COC(=O)CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3C[C@@H](OC(C)=O)[C@@H]4[C@@H]([C@]5(C)CC[C@H](C(C)(C)O)O5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL225369
Name METHYL PAPYRIFERATE
Phase Preclinical
Structure Type MOL
InChI Key ZTNOAHJHQOCVJC-ZSIJTDDESA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

618.9
MW (Da)
6.40
ALogP
8
HBA
1
HBD
108.4
PSA (Ų)
0.21
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C36H58O8
MW 618.85
Aromatic Rings 0
Heavy Atoms 44
NP-Likeness 2.80

Activity Summary

IC50 10 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 5.43 4.835 3700.0 4
KB
CHEMBL398
 IC50 4.57 4.52 26700.0 2
K562
CHEMBL385
 IC50 4.49 4.49 32600.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.49 4.49 32100.0 1
MCF7
CHEMBL387
 IC50 4.31 4.31 48900.0 1
COLO 205
CHEMBL614561
 IC50 4.3 4.3 49600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 3700.0 nM 5.43 Cytotoxicity against human colchicine-resistant KBC2 cells in presence of 2.5 uM... 17346076
ADMET IC50 = 10600.0 nM 4.97 Cytotoxicity against human doxorubicin-resistant K562/Adr cells in presence of 1... 17346076
KB IC50 = 26700.0 nM 4.57 Cytotoxicity against human KB cells after 48 hrs by MTT assay 20363142
ADMET IC50 = 31100.0 nM 4.51 Cytotoxicity against human colchicine-resistant KBC2 cells after 48 hrs by MTT a... 17346076
K562 IC50 = 32600.0 nM 4.49 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 17346076
NON-PROTEIN TARGET IC50 = 32100.0 nM 4.49 Cytotoxicity against human multidrug-resistant KB-C2 cells after 48 hrs by MTT a... 20363142
KB IC50 = 33800.0 nM 4.47 Cytotoxicity against human KB cells after 48 hrs by MTT assay 17346076
ADMET IC50 = 36800.0 nM 4.43 Cytotoxicity against human doxorubicin-resistant K562/Adr cells after 48 hrs by ... 17346076
MCF7 IC50 = 48900.0 nM 4.31 Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay 17346076
COLO 205 IC50 = 49600.0 nM 4.3 Cytotoxicity against human COLON205 cells after 48 hrs by MTT assay 17346076

Literature References

PubMed DOI Target Context # Activities
17346076 10.1021/np060631s ADMET 4
20363142 10.1016/j.bmc.2010.02.046 Unchecked 2
17346076 10.1021/np060631s KB 1
17346076 10.1021/np060631s K562 1
17346076 10.1021/np060631s MCF7 1
17346076 10.1021/np060631s COLO 205 1
17346076 10.1021/np060631s MDR 1
20363142 10.1016/j.bmc.2010.02.046 KB 1
20363142 10.1016/j.bmc.2010.02.046 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine