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Compound Detail

CHEMBL4852246

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COc1ccc2[nH]c(CN[C@@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(OC)c(OC)c4)[C@H]4C(=O)OC[C@@H]43)OCO5)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4852246
Phase Preclinical
Structure Type MOL
InChI Key BIOQWONNWHNUFP-GEYQZXRLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

572.6
MW (Da)
4.70
ALogP
9
HBA
2
HBD
109.5
PSA (Ų)
0.29
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H32N2O8
MW 572.61
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness 0.76

Activity Summary

IC50 2 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 7.0 7.0 100.0 1
K562/A02
CHEMBL4296448
 IC50 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 100.0 nM 7.0 Antiproliferative activity against human HeLa cells by MTT assay 32992133
K562/A02 IC50 = 100.0 nM 7.0 Antiproliferative activity against human K562/A02 cells by MTT assay 32992133

Literature References

PubMed DOI Target Context # Activities
32992133 10.1016/j.ejmech.2020.112830 HeLa 1
32992133 10.1016/j.ejmech.2020.112830 K562/A02 1

Data from ChEMBL 36 via Core Engine