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Compound Detail

CHEMBL5435183

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CCc1c(C)c2ccc(OC(C)C)c(COC(=O)Cc3cc(OC)c(OC)c(OC)c3)c2oc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5435183
Phase Preclinical
Structure Type MOL
InChI Key FRLDBPBOMACBIR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

484.6
MW (Da)
4.76
ALogP
8
HBA
0
HBD
93.4
PSA (Ų)
0.30
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H32O8
MW 484.55
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.13

Activity Summary

IC50 1 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780/Taxol
CHEMBL4483224
 IC50 7.16 7.16 69.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780/Taxol IC50 = 69.0 nM 7.16 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