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Compound Detail

CHEMBL4777677

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

Basic Information

ChEMBL ID CHEMBL4777677
Phase Preclinical
Structure Type MOL
InChI Key HAZYEXHKUGTFLR-MDWZMJQESA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

408.4
MW (Da)
4.52
ALogP
6
HBA
0
HBD
75.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24O6
MW 408.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.24

Activity Summary

IC50 2 meas. best 8.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.65 6.48 2.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2.228 nM 8.65 Reversal of multidrug resistance activity in P-gp overexpressing human KB-VIN ce... 32750634
Unchecked IC50 = 48950.0 nM 4.31 Reversal of multidrug resistance activity in human A2780/CDDP cells assessed as ... 32750634

Literature References

PubMed DOI Target Context # Activities
32750634 10.1016/j.ejmech.2020.112555 Unchecked 16
32750634 10.1016/j.ejmech.2020.112555 HUVEC 1
32750634 10.1016/j.ejmech.2020.112555 A2780/Taxol 1
36871374 10.1016/j.ejmech.2023.115218 A2780/Taxol 1

Data from ChEMBL 36 via Core Engine