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Compound Detail

CHEMBL5422212

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COc1cc(NC(=O)c2c(OC(C)C)ccc3c(C)cc(=O)oc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5422212
Phase Preclinical
Structure Type MOL
InChI Key QZXYOEWSOUAKEE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

427.4
MW (Da)
4.17
ALogP
7
HBA
1
HBD
96.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25NO7
MW 427.45
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.48

Activity Summary

IC50 1 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780/Taxol
CHEMBL4483224
 IC50 5.8 5.8 1591.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780/Taxol IC50 = 1591.0 nM 5.8 Reversal of multi-drug resistance in human A2780/Taxol cells incubated for 48 hr... 36871374

Literature References

PubMed DOI Target Context # Activities
36871374 10.1016/j.ejmech.2023.115218 A2780/Taxol 3

Data from ChEMBL 36 via Core Engine