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Compound Detail

CHEMBL1806597

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CC(C)(C)c1ccc(C(=O)/C=C/C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1806597
Phase Preclinical
Structure Type MOL
InChI Key APBQKTQKFFYBES-CMDGGOBGSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

232.3
MW (Da)
2.81
ALogP
2
HBA
1
HBD
54.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H16O3
MW 232.28
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.26

Activity Summary

IC50 3 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.36 5.36 4330.0 1
HeLa
CHEMBL399
 IC50 5.29 5.29 5100.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.06 5.06 8740.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 4330.0 nM 5.36 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 21570747
HeLa IC50 = 5100.0 nM 5.29 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 21570747
NON-PROTEIN TARGET IC50 = 8740.0 nM 5.06 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
24200931 10.1016/j.bmc.2013.10.011 Mycobacterium tuberculosis 1
24200931 10.1016/j.bmc.2013.10.011 Mycobacterium intracellulare 1
24200931 10.1016/j.bmc.2013.10.011 Mycobacterium avium 1
24200931 10.1016/j.bmc.2013.10.011 Mycobacteroides chelonae 1
24200931 10.1016/j.bmc.2013.10.011 Mycobacterium kansasii 1
24200931 10.1016/j.bmc.2013.10.011 Mycolicibacterium fortuitum 1
24200931 10.1016/j.bmc.2013.10.011 Escherichia coli 1
24200931 10.1016/j.bmc.2013.10.011 Bacillus cereus 1
24200931 10.1016/j.bmc.2013.10.011 Staphylococcus aureus 1
24200931 10.1016/j.bmc.2013.10.011 Mycolicibacterium smegmatis 1

Data from ChEMBL 36 via Core Engine