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Compound Detail

CHEMBL1956459

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C#CCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1956459
Phase Preclinical
Structure Type MOL
InChI Key GWLDXPUONPGRCO-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
5.10
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.66
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28O4
MW 404.51
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -0.57

Activity Summary

IC50 3 meas. best 4.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
COLO 205
CHEMBL614561
 IC50 4.55 4.55 28000.0 1
K562
CHEMBL385
 IC50 4.47 4.47 34000.0 1
IMR-32
CHEMBL614585
 IC50 4.38 4.38 42000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
COLO 205 IC50 = 28000.0 nM 4.55 Antiproliferative activity against human COLO205 cells after 24 hrs by MTT assay 22365759
K562 IC50 = 34000.0 nM 4.47 Antiproliferative activity against human K562 cells after 24 hrs by MTT assay 22365759
IMR-32 IC50 = 42000.0 nM 4.38 Antiproliferative activity against human IMR32 cells after 24 hrs by MTT assay 22365759

Literature References

PubMed DOI Target Context # Activities
22365759 10.1016/j.bmcl.2012.01.126 K562 1
22365759 10.1016/j.bmcl.2012.01.126 COLO 205 1
22365759 10.1016/j.bmcl.2012.01.126 IMR-32 1

Data from ChEMBL 36 via Core Engine