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Compound Detail

CHEMBL4866027

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COc1ccc(/C=C/C(=O)O[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4866027
Phase Preclinical
Structure Type MOL
InChI Key BUNAUEWILQDRND-RDNQQNKOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

604.6
MW (Da)
4.69
ALogP
11
HBA
0
HBD
117.2
PSA (Ų)
0.25
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H32O11
MW 604.61
Aromatic Rings 3
Heavy Atoms 44
NP-Likeness 1.21

Activity Summary

IC50 2 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 7.96 7.96 11.0 1
K562/Adr
CHEMBL4296449
 IC50 7.96 7.96 11.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 11.0 nM 7.96 Cytotoxicity against human K562 cells incubated for 72 hrs by CCK8 assay 32992133
K562/Adr IC50 = 11.0 nM 7.96 Cytotoxicity against human K562/ADR cells incubated for 72 hrs by CCK8 assay 32992133

Literature References

PubMed DOI Target Context # Activities
32992133 10.1016/j.ejmech.2020.112830 K562 2
32992133 10.1016/j.ejmech.2020.112830 K562/Adr 2
32992133 10.1016/j.ejmech.2020.112830 Unchecked 1

Data from ChEMBL 36 via Core Engine