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Compound Detail

CHEMBL4522853

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CCOc1ccc2c(C)cc(=O)oc2c1COC(=O)CCc1ccc(OC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4522853
Phase Preclinical
Structure Type MOL
InChI Key UKGQEUHNHKQUCU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

396.4
MW (Da)
4.18
ALogP
6
HBA
0
HBD
75.0
PSA (Ų)
0.42
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 C23H24O6
MW 396.44
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.11

Activity Summary

IC50 1 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780/Taxol
CHEMBL4483224
 IC50 6.17 6.17 668.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780/Taxol IC50 = 668.6 nM 6.17 Potentiation of paclitaxel-induced cytotoxicity against human A2780/TAX cells as... 30455148

Literature References

PubMed DOI Target Context # Activities
30455148 10.1016/j.bmcl.2018.11.023 Unchecked 8
30455148 10.1016/j.bmcl.2018.11.023 A2780/Taxol 3
30455148 10.1016/j.bmcl.2018.11.023 HUVEC 1

Data from ChEMBL 36 via Core Engine