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Compound Detail

CHEMBL4558497

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O=C1C=CC2(Oc3cccc4cccc(c34)O2)[C@]2(CC=CC2=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4558497
Phase Preclinical
Structure Type MOL
InChI Key BETLGQZUJLQRQC-GOSISDBHSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

320.3
MW (Da)
2.69
ALogP
5
HBA
0
HBD
61.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H12O5
MW 320.30
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 1.76

Activity Summary

IC50 7 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-431
CHEMBL614069
 IC50 7.0 7.0 100.0 1
SK-OV-3
CHEMBL614925
 IC50 6.52 6.52 300.0 1
MCF7
CHEMBL387
 IC50 6.4 6.4 400.0 1
PC-3
CHEMBL390
 IC50 6.4 6.4 400.0 1
L929
CHEMBL612267
 IC50 6.22 6.22 600.0 1
KB 3-1
CHEMBL614590
 IC50 5.92 5.92 1200.0 1
A549
CHEMBL392
 IC50 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-431 IC50 = 100.0 nM 7.0 Cytotoxicity against human A431 cells assessed as reduction in cell growth incub... 31599583
SK-OV-3 IC50 = 300.0 nM 6.52 Cytotoxicity against human SKOV3 cells assessed as reduction in cell growth incu... 31599583
PC-3 IC50 = 400.0 nM 6.4 Cytotoxicity against human PC3 cells assessed as reduction in cell growth incuba... 31599583
MCF7 IC50 = 400.0 nM 6.4 Cytotoxicity against human MCF7 cells assessed as reduction in cell growth incub... 31599583
L929 IC50 = 600.0 nM 6.22 Cytotoxicity against mouse L929 cells assessed as reduction in cell growth incub... 31599583
KB 3-1 IC50 = 1200.0 nM 5.92 Cytotoxicity against human KB3-1 cells assessed as reduction in cell growth incu... 31599583
A549 IC50 = 1600.0 nM 5.8 Cytotoxicity against human A549 cells assessed as reduction in cell growth incub... 31599583

Literature References

PubMed DOI Target Context # Activities
31599583 10.1021/acs.jnatprod.9b00604 Chromobacterium violaceum 1
31599583 10.1021/acs.jnatprod.9b00604 Candida albicans 1
31599583 10.1021/acs.jnatprod.9b00604 Mucor hiemalis 1
31599583 10.1021/acs.jnatprod.9b00604 Wickerhamomyces anomalus 1
31599583 10.1021/acs.jnatprod.9b00604 Rhodotorula glutinis 1
31599583 10.1021/acs.jnatprod.9b00604 Schizosaccharomyces pombe 1
31599583 10.1021/acs.jnatprod.9b00604 Bacillus subtilis 1
31599583 10.1021/acs.jnatprod.9b00604 Micrococcus luteus 1
31599583 10.1021/acs.jnatprod.9b00604 Mycolicibacterium smegmatis 1
31599583 10.1021/acs.jnatprod.9b00604 Staphylococcus aureus 1
31599583 10.1021/acs.jnatprod.9b00604 A-431 1
31599583 10.1021/acs.jnatprod.9b00604 Escherichia coli 1
31599583 10.1021/acs.jnatprod.9b00604 Pseudomonas aeruginosa 1
31599583 10.1021/acs.jnatprod.9b00604 Caenorhabditis elegans 1
31599583 10.1021/acs.jnatprod.9b00604 L929 1
31599583 10.1021/acs.jnatprod.9b00604 KB 3-1 1
31599583 10.1021/acs.jnatprod.9b00604 MCF7 1
31599583 10.1021/acs.jnatprod.9b00604 A549 1
31599583 10.1021/acs.jnatprod.9b00604 PC-3 1
31599583 10.1021/acs.jnatprod.9b00604 SK-OV-3 1

Data from ChEMBL 36 via Core Engine