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Compound Detail

CHEMBL4530492

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

Basic Information

ChEMBL ID CHEMBL4530492
Phase Preclinical
Structure Type MOL
InChI Key UZGMLZZZTKLXGC-KKUMJFAQSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
3.21
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.62
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 C20H18O5
MW 338.36
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 1.22

Activity Summary

IC50 2 meas. best 4.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB 3-1
CHEMBL614590
 IC50 4.15 4.15 70700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB 3-1 IC50 = 70700.0 nM 4.15 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