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Compound Detail

CHEMBL5401742

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CCc1cc(=O)c2ccc(OC(C)C)c(CNC(=O)/C=C/c3ccccc3)c2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5401742
Phase Preclinical
Structure Type MOL
InChI Key YVONQTGSQLHHCR-JLHYYAGUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

391.5
MW (Da)
4.47
ALogP
4
HBA
1
HBD
68.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25NO4
MW 391.47
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.11

Activity Summary

IC50 1 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780/Taxol
CHEMBL4483224
 IC50 6.72 6.72 192.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780/Taxol IC50 = 192.0 nM 6.72 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