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Compound Detail

CHEMBL4547021

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

Basic Information

ChEMBL ID CHEMBL4547021
Phase Preclinical
Structure Type MOL
InChI Key HORXKGSALCYLNX-IZZDOVSWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

398.8
MW (Da)
4.91
ALogP
5
HBA
0
HBD
65.7
PSA (Ų)
0.34
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19ClO5
MW 398.84
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.14

Activity Summary

IC50 1 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780/Taxol
CHEMBL4483224
 IC50 6.54 6.54 288.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780/Taxol IC50 = 288.4 nM 6.54 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