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Compound Detail

CHEMBL1956452

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COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1956452
Phase Preclinical
Structure Type MOL
InChI Key HTIPPJYHSVSYAT-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

380.5
MW (Da)
5.10
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.72
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28O4
MW 380.48
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.21

Activity Summary

IC50 2 meas. best 4.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.31 4.31 49000.0 1
IMR-32
CHEMBL614585
 IC50 4.28 4.28 53000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 49000.0 nM 4.31 Antiproliferative activity against human K562 cells after 24 hrs by MTT assay 22365759
IMR-32 IC50 = 53000.0 nM 4.28 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