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Compound Detail

CHEMBL4854840

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COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)Cc3c[nH]c5ccccc35)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4854840
Phase Preclinical
Structure Type MOL
InChI Key OPEUSVDQNRETAU-MMNYTADISA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

571.6
MW (Da)
4.68
ALogP
9
HBA
1
HBD
114.5
PSA (Ų)
0.32
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 C32H29NO9
MW 571.58
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness 1.05

Activity Summary

IC50 2 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 7.37 7.37 43.0 1
K562/VCR
CHEMBL4296450
 IC50 6.7 6.7 202.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 43.0 nM 7.37 Cytotoxicity against human K562 cells incubated for 72 hrs by CCK8 assay 32992133
K562/VCR IC50 = 202.0 nM 6.7 Cytotoxicity against human K562/VCR 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/VCR 1

Data from ChEMBL 36 via Core Engine