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Compound Detail

CHEMBL4850811

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COc1cc([C@@H]2c3cc4c(cc3[C@@H](NCc3cc5ccccc5[nH]3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4850811
Phase Preclinical
Structure Type MOL
InChI Key UNWNNEIWXJRIIV-MHTDFPPDSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

542.6
MW (Da)
4.69
ALogP
8
HBA
2
HBD
100.3
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 C31H30N2O7
MW 542.59
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness 0.83

Activity Summary

IC50 3 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 7.0 7.0 100.0 1
HeLa
CHEMBL399
 IC50 7.0 7.0 100.0 1
K562/A02
CHEMBL4296448
 IC50 5.65 5.65 2230.0 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 IC50 = 100.0 nM 7.0 Antiproliferative activity against human K562 cells by MTT assay 32992133
K562/A02 IC50 = 2230.0 nM 5.65 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 2
32992133 10.1016/j.ejmech.2020.112830 K562/A02 2
32992133 10.1016/j.ejmech.2020.112830 K562 2
32992133 10.1016/j.ejmech.2020.112830 Unchecked 1

Data from ChEMBL 36 via Core Engine