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Compound Detail

CHEMBL5397922

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CCOc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1COC(=O)/C=C/c1ccc(OC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5397922
Phase Preclinical
Structure Type MOL
InChI Key ZQXBVPGZOHLIJE-SFQUDFHCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

484.6
MW (Da)
5.86
ALogP
6
HBA
0
HBD
75.0
PSA (Ų)
0.17
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H28O6
MW 484.55
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.08

Activity Summary

IC50 1 meas. best 6.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780/Taxol
CHEMBL4483224
 IC50 6.56 6.56 276.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780/Taxol IC50 = 276.0 nM 6.56 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