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Compound Detail

CHEMBL4531890

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COc1cc2oc3c(O)c4c(c(O)c3c(=O)c2cc1OC)-c1c(cc2c(c1O)C(=O)N1CCO[C@]1(C)C2)CC4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4531890
Phase Preclinical
Structure Type MOL
InChI Key LJDRYINDFFKSLQ-GDLZYMKVSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

531.5
MW (Da)
3.59
ALogP
9
HBA
3
HBD
138.9
PSA (Ų)
0.26
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 C29H25NO9
MW 531.52
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness 1.35

Activity Summary

IC50 3 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1299
CHEMBL612255
 IC50 10.0 10.0 0.1 1
SW1990
CHEMBL1075592
 IC50 8.66 8.66 2.2 1
PC-3
CHEMBL390
 IC50 8.66 8.66 2.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1299 IC50 = 0.1 nM 10.0 Cytotoxicity against human NCI-H1299 cells incubated for 72 hrs by MTT assay 31381332
SW1990 IC50 = 2.2 nM 8.66 Cytotoxicity against human SW1990 cells incubated for 72 hrs by MTT assay 31381332
PC-3 IC50 = 2.2 nM 8.66 Cytotoxicity against human PC3 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