Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL224050

PAPYRIFERIC ACID
Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]2(C)CC[C@H]([C@]3(C)CC[C@H](C(C)(C)O)O3)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL224050
Name PAPYRIFERIC ACID
Phase Preclinical
Structure Type MOL
InChI Key RLVAVWQAAQFUOP-GNYBQDBLSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

604.8
MW (Da)
6.31
ALogP
7
HBA
2
HBD
119.4
PSA (Ų)
0.27
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 C35H56O8
MW 604.83
Aromatic Rings 0
Heavy Atoms 43
NP-Likeness 2.93

Activity Summary

IC50 8 meas. best 4.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 4.46 4.3075 34500.0 4
K562
CHEMBL385
 IC50 4.32 4.32 47600.0 1
KB
CHEMBL398
 IC50 4.32 4.32 47800.0 1
COLO 205
CHEMBL614561
 IC50 4.28 4.28 52200.0 1
MCF7
CHEMBL387
 IC50 4.14 4.14 71700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 34500.0 nM 4.46 Cytotoxicity against human doxorubicin-resistant K562/Adr cells in presence of 1... 17346076
ADMET IC50 = 42500.0 nM 4.37 Cytotoxicity against human doxorubicin-resistant K562/Adr cells after 48 hrs by ... 17346076
KB IC50 = 47800.0 nM 4.32 Cytotoxicity against human KB cells after 48 hrs by MTT assay 17346076
K562 IC50 = 47600.0 nM 4.32 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 17346076
COLO 205 IC50 = 52200.0 nM 4.28 Cytotoxicity against human COLON205 cells after 48 hrs by MTT assay 17346076
ADMET IC50 = 60100.0 nM 4.22 Cytotoxicity against human colchicine-resistant KBC2 cells in presence of 2.5 uM... 17346076
ADMET IC50 = 66000.0 nM 4.18 Cytotoxicity against human colchicine-resistant KBC2 cells after 48 hrs by MTT a... 17346076
MCF7 IC50 = 71700.0 nM 4.14 Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay 17346076

Literature References

PubMed DOI Target Context # Activities
17346076 10.1021/np060631s ADMET 4
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

Data from ChEMBL 36 via Core Engine