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

CHEMBL92735

CALANOLIDE E2
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
CCCC1CC(=O)Oc2c(C(=O)C(C)C(C)O)c(O)c3c(c21)OC(C)(C)C=C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL92735
Name CALANOLIDE E2
Phase Preclinical
Structure Type MOL
InChI Key QVXVUACNNIWBIU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

388.5
MW (Da)
3.97
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H28O6
MW 388.46
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 2.69

Activity Summary

IC50 2 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
H9
CHEMBL614806
 IC50 5.6 5.6 2500.0 1
CEM-SS
CHEMBL614548
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
H9 IC50 = 2500.0 nM 5.6 Cytotoxicity against human H9 cells 8792623
CEM-SS IC50 = 25000.0 nM 4.6 Concentration inhibiting HIV-1 induced cytopathic effects in human T-lymphoblast... 1379639

Literature References

PubMed DOI Target Context # Activities
1379639 10.1021/jm00093a004 CEM-SS 1
8792623 10.1021/np9603784 Human immunodeficiency virus 1 1
8792623 10.1021/np9603784 H9 1

Data from ChEMBL 36 via Core Engine