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

CHEMBL5397617

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
COc1cc(O)c2c(c1)C(=O)c1cc3c(c(O)c1C2=O)[C@@H](O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]1OC)[C@H](OC)[C@](C)(O)C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5397617
Phase Preclinical
Structure Type MOL
InChI Key VHJWDTPKSIFZBV-IDORXPLKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

588.6
MW (Da)
1.04
ALogP
13
HBA
4
HBD
187.5
PSA (Ų)
0.32
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C29H32O13
MW 588.56
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness 2.03

Activity Summary

IC50 2 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.55 5.55 2800.0 1
PC-3
CHEMBL390
 IC50 5.51 5.51 3100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 2800.0 nM 5.55 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 38412432
PC-3 IC50 = 3100.0 nM 5.51 Cytotoxicity against human PC-3 cells assessed as reduction in cell viability in... 38412432

Literature References

PubMed DOI Target Context # Activities
38412432 10.1021/acs.jnatprod.3c00947 A549 1
38412432 10.1021/acs.jnatprod.3c00947 PC-3 1
38412432 10.1021/acs.jnatprod.3c00947 Unchecked 1

Data from ChEMBL 36 via Core Engine