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Compound Detail

CHEMBL1806604

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CC(C)c1ccc(C(=O)/C=C/C(=O)O)c(C(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1806604
Phase Preclinical
Structure Type MOL
InChI Key QVDBHBHQEPGTRI-BQYQJAHWSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

260.3
MW (Da)
3.76
ALogP
2
HBA
1
HBD
54.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20O3
MW 260.33
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.16

Activity Summary

IC50 3 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.39 5.39 4060.0 1
K562
CHEMBL385
 IC50 5.33 5.33 4680.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.27 5.27 5360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 4060.0 nM 5.39 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 21570747
K562 IC50 = 4680.0 nM 5.33 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 21570747
NON-PROTEIN TARGET IC50 = 5360.0 nM 5.27 Antiproliferative activity against human LS 174T cells assessed as inhibition of... 21570747

Literature References

PubMed DOI Target Context # Activities
21570747 10.1016/j.ejmech.2011.04.043 HeLa 1
21570747 10.1016/j.ejmech.2011.04.043 NON-PROTEIN TARGET 1
21570747 10.1016/j.ejmech.2011.04.043 K562 1

Data from ChEMBL 36 via Core Engine