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Compound Detail

CHEMBL4434961

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COc1cc(OC)c(C(=O)OCc2c(OC(C)C)ccc3c(C)cc(=O)oc23)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4434961
Phase Preclinical
Structure Type MOL
InChI Key MLABGCIWPMSOLA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
4.27
ALogP
8
HBA
0
HBD
93.4
PSA (Ų)
0.38
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26O8
MW 442.46
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.15

Activity Summary

IC50 1 meas. best 7.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780/Taxol
CHEMBL4483224
 IC50 7.61 7.61 24.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780/Taxol IC50 = 24.6 nM 7.61 Potentiation of paclitaxel-induced cytotoxicity against human A2780/TAX cells as... 30455148

Literature References

PubMed DOI Target Context # Activities
30455148 10.1016/j.bmcl.2018.11.023 Unchecked 8
30455148 10.1016/j.bmcl.2018.11.023 A2780/Taxol 3
30455148 10.1016/j.bmcl.2018.11.023 HUVEC 1

Data from ChEMBL 36 via Core Engine