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Compound Detail

CHEMBL4455155

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Cc1cc(=O)oc2c(COC(=O)c3ccc(C(C)(C)C)cc3)c(OC(C)C)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4455155
Phase Preclinical
Structure Type MOL
InChI Key KDDSLKXUWYKXTJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
5.54
ALogP
5
HBA
0
HBD
65.7
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28O5
MW 408.49
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.42

Activity Summary

IC50 1 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780/Taxol
CHEMBL4483224
 IC50 7.26 7.26 55.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780/Taxol IC50 = 55.5 nM 7.26 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