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Compound Detail

CHEMBL4534431

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O=C(O)C[C@@H]1C[C@H]2[C@H](C=CC23Oc2cccc4cccc(c24)O3)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4534431
Phase Preclinical
Structure Type MOL
InChI Key MFOCYSKXKXAQBP-IHRRRGAJSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

324.3
MW (Da)
3.13
ALogP
4
HBA
1
HBD
65.0
PSA (Ų)
0.86
QED
0
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 C19H16O5
MW 324.33
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 1.43

Activity Summary

IC50 2 meas. best 4.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L929
CHEMBL612267
 IC50 4.28 4.28 52400.0 1
KB 3-1
CHEMBL614590
 IC50 4.21 4.21 61700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L929 IC50 = 52400.0 nM 4.28 Cytotoxicity against mouse L929 cells assessed as reduction in cell growth incub... 31599583
KB 3-1 IC50 = 61700.0 nM 4.21 Cytotoxicity against human KB3-1 cells assessed as reduction in cell growth incu... 31599583

Literature References

PubMed DOI Target Context # Activities
31599583 10.1021/acs.jnatprod.9b00604 Micrococcus luteus 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 Staphylococcus aureus 1
31599583 10.1021/acs.jnatprod.9b00604 Bacillus subtilis 1
31599583 10.1021/acs.jnatprod.9b00604 Chromobacterium violaceum 1
31599583 10.1021/acs.jnatprod.9b00604 Escherichia coli 1
31599583 10.1021/acs.jnatprod.9b00604 A-431 1
31599583 10.1021/acs.jnatprod.9b00604 Mycolicibacterium smegmatis 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