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Compound Detail

CHEMBL4849295

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COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)/C=C/c3ccc(C)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4849295
Phase Preclinical
Structure Type MOL
InChI Key KEXIABHHBKMPAZ-QQMNJHKISA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

558.6
MW (Da)
4.98
ALogP
9
HBA
0
HBD
98.8
PSA (Ų)
0.29
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H30O9
MW 558.58
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness 1.20

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 1
32992133 10.1016/j.ejmech.2020.112830 K562/Adr 1
32992133 10.1016/j.ejmech.2020.112830 Unchecked 1

Data from ChEMBL 36 via Core Engine