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Compound Detail

CHEMBL1956458

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COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1956458
Phase Preclinical
Structure Type MOL
InChI Key JTHYECGLMTTXNN-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
5.10
ALogP
5
HBA
0
HBD
61.8
PSA (Ų)
0.69
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 C25H30O5
MW 410.51
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -0.12

Activity Summary

IC50 3 meas. best 4.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
COLO 205
CHEMBL614561
 IC50 4.48 4.48 33000.0 1
K562
CHEMBL385
 IC50 4.35 4.35 45000.0 1
IMR-32
CHEMBL614585
 IC50 4.25 4.25 56000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
COLO 205 IC50 = 33000.0 nM 4.48 Antiproliferative activity against human COLO205 cells after 24 hrs by MTT assay 22365759
K562 IC50 = 45000.0 nM 4.35 Antiproliferative activity against human K562 cells after 24 hrs by MTT assay 22365759
IMR-32 IC50 = 56000.0 nM 4.25 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