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

CHEMBL462795

CALENDULADIOL
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
C=C(C)[C@@H]1CC[C@@]2(C)[C@H]1[C@H]1CC[C@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL462795
Name CALENDULADIOL
Phase Preclinical
Structure Type MOL
InChI Key AJBZENLMTKDAEK-SKESNUHASA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

442.7
MW (Da)
7.00
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.43
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C30H50O2
MW 442.73
Aromatic Rings 0
Heavy Atoms 32
NP-Likeness 2.87

Activity Summary

IC50 2 meas. best 4.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.5 4.5 31440.0 1
U-251
CHEMBL615022
 IC50 4.32 4.32 48440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 31440.0 nM 4.5 Cytotoxicity against human K-562 cells after 48 hrs by SRB assay 17125233
U-251 IC50 = 48440.0 nM 4.32 Cytotoxicity against human U251 cells after 48 hrs by SRB assay 17125233

Literature References

PubMed DOI Target Context # Activities
24835788 10.1016/j.bmc.2014.04.050 Acetylcholinesterase 2
24835788 10.1016/j.bmc.2014.04.050 Cholinesterase 2
17125233 10.1021/np060194h U-251 1
17125233 10.1021/np060194h K562 1

Data from ChEMBL 36 via Core Engine