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Compound Detail

CHEMBL5420970

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Cc1c(Cc2ccccc2)c(=O)oc2c(COC(=O)Cc3ccc(F)cc3)c(OC(C)C)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5420970
Phase Preclinical
Structure Type MOL
InChI Key ZLOUNJDTFZJAFT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

474.5
MW (Da)
5.90
ALogP
5
HBA
0
HBD
65.7
PSA (Ų)
0.23
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H27FO5
MW 474.53
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.51

Activity Summary

IC50 1 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780/Taxol
CHEMBL4483224
 IC50 7.17 7.17 67.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780/Taxol IC50 = 67.0 nM 7.17 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