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

CHEMBL4570104

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
COc1cc2oc3c(c(=O)c2cc1OC)C(=O)C1=C(CCc2cc4c(c(O)c21)C(=O)N1CCO[C@]1(C)C4)C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4570104
Phase Preclinical
Structure Type MOL
InChI Key APYVASIBUQYAAL-GDLZYMKVSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

529.5
MW (Da)
3.04
ALogP
9
HBA
1
HBD
132.6
PSA (Ų)
0.53
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C29H23NO9
MW 529.50
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness 1.10

Activity Summary

IC50 3 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1299
CHEMBL612255
 IC50 8.7 8.7 2.0 1
PC-3
CHEMBL390
 IC50 8.46 8.46 3.5 1
SW1990
CHEMBL1075592
 IC50 8.27 8.27 5.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1299 IC50 = 2.0 nM 8.7 Cytotoxicity against human NCI-H1299 cells incubated for 72 hrs by MTT assay 31381332
PC-3 IC50 = 3.5 nM 8.46 Cytotoxicity against human PC3 cells incubated for 72 hrs by MTT assay 31381332
SW1990 IC50 = 5.4 nM 8.27 Cytotoxicity against human SW1990 cells incubated for 72 hrs by MTT assay 31381332

Literature References

PubMed DOI Target Context # Activities
31381332 10.1021/acs.jnatprod.9b00198 Staphylococcus aureus 5
31381332 10.1021/acs.jnatprod.9b00198 Enterococcus faecalis 4
31381332 10.1021/acs.jnatprod.9b00198 Enterococcus faecium 3
31381332 10.1021/acs.jnatprod.9b00198 Staphylococcus epidermidis 3
31381332 10.1021/acs.jnatprod.9b00198 Klebsiella pneumoniae 2
31381332 10.1021/acs.jnatprod.9b00198 Escherichia coli 2
31381332 10.1021/acs.jnatprod.9b00198 Shigella flexneri 1
31381332 10.1021/acs.jnatprod.9b00198 Enterobacter cloacae 1
31381332 10.1021/acs.jnatprod.9b00198 Acinetobacter calcoaceticus 1
31381332 10.1021/acs.jnatprod.9b00198 Pseudomonas aeruginosa 1
31381332 10.1021/acs.jnatprod.9b00198 SW1990 1
31381332 10.1021/acs.jnatprod.9b00198 PC-3 1
31381332 10.1021/acs.jnatprod.9b00198 NCI-H1299 1

Data from ChEMBL 36 via Core Engine