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Compound Detail

CHEMBL2252966

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CC(C)(C)C1=CC(=O)C=CC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2252966
Phase Preclinical
Structure Type MOL
InChI Key NCCTVAJNFXYWTM-UHFFFAOYSA-N
12
Targets
14
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

164.2
MW (Da)
1.67
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H12O2
MW 164.20
Aromatic Rings 0
Heavy Atoms 12
NP-Likeness 0.90

Activity Summary

IC50 14 meas. best 5.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.31 5.15 4900.0 2
A2780
CHEMBL614004
 IC50 5.24 5.24 5700.0 1
OVCAR-8
CHEMBL612555
 IC50 5.0 5.0 10000.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.81 4.81 15600.0 1
K562
CHEMBL385
 IC50 4.81 4.81 15540.0 1
No relevant target
CHEMBL2362975
 IC50 4.74 4.74 18100.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.38 4.38 41640.0 1
HeLa
CHEMBL399
 IC50 4.36 4.36 44080.0 1
A549
CHEMBL392
 IC50 4.33 4.33 47020.0 1
MDA-MB-453
CHEMBL614334
 IC50 4.25 4.25 56830.0 1
NCI-H460
CHEMBL396
 IC50 4.14 4.14 72000.0 1
HaCaT
CHEMBL614392
 IC50 4.02 4.02 95000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4900.0 nM 5.31 Growth inhibition of human A2780cis cells after 72 hrs by SRB assay 29519737
A2780 IC50 = 5700.0 nM 5.24 Growth inhibition of human A2780 cells after 72 hrs by SRB assay 29519737
OVCAR-8 IC50 = 10000.0 nM 5.0 Growth inhibition of human OVCAR8 cells after 72 hrs by SRB assay 29519737
Unchecked IC50 = 10300.0 nM 4.99 Growth inhibition of SV-40 immortalized human ovarian epithelial cells after 72 ... 29519737
K562 IC50 = 15540.0 nM 4.81 Cytotoxicity against human K562 cells assessed as cell survival after 72 hrs by ... 26476666
Plasmodium falciparum IC50 = 15600.0 nM 4.81 Antiplasmodial activity against Plasmodium falciparum Dd2 by SYBR Green I fluore... 29519737
No relevant target IC50 = 18100.0 nM 4.74 Antioxidant activity assessed as superoxide anion radical scavenging after 30 mi... 27128177
NON-PROTEIN TARGET IC50 = 41640.0 nM 4.38 Cytotoxicity against human Fem-X cells assessed as cell survival after 72 hrs by... 26476666
HeLa IC50 = 44080.0 nM 4.36 Cytotoxicity against human HeLa cells assessed as cell survival after 72 hrs by ... 26476666
A549 IC50 = 47020.0 nM 4.33 Cytotoxicity against human A549 cells assessed as cell survival after 72 hrs by ... 26476666
MDA-MB-453 IC50 = 56830.0 nM 4.25 Cytotoxicity against human MDA-MB-453 cells assessed as cell survival after 72 h... 26476666
NCI-H460 IC50 = 72000.0 nM 4.14 Cytotoxicity against multidrug resistant human NCI-H460 cells after 72 hrs by MT... 27128177
HaCaT IC50 = 95000.0 nM 4.02 Cytotoxicity against human HaCaT cells after 72 hrs by MTT assay 27128177

Literature References

PubMed DOI Target Context # Activities
27128177 10.1016/j.ejmech.2016.04.011 NCI-H460 14
26111355 10.1021/acs.jmedchem.5b00170 Nuclear factor erythroid 2-related factor 2 7
27128177 10.1016/j.ejmech.2016.04.011 HaCaT 7
18461966 10.1021/jf800331r Coptotermes formosanus 4
29519737 10.1016/j.bmcl.2018.02.051 Unchecked 3
30776695 10.1016/j.ejmech.2019.02.018 Dihydroorotate dehydrogenase (quinone), mitochondrial 3
26476666 10.1016/j.bmc.2015.09.044 Micrococcus flavus 1
26476666 10.1016/j.bmc.2015.09.044 A549 1
26476666 10.1016/j.bmc.2015.09.044 Candida albicans 1
26476666 10.1016/j.bmc.2015.09.044 Pseudomonas aeruginosa 1
26476666 10.1016/j.bmc.2015.09.044 Proteus hauseri 1
26476666 10.1016/j.bmc.2015.09.044 Escherichia coli 1
26476666 10.1016/j.bmc.2015.09.044 Clostridium sporogenes 1
26476666 10.1016/j.bmc.2015.09.044 HeLa 1
26476666 10.1016/j.bmc.2015.09.044 Micrococcus luteus 1
26476666 10.1016/j.bmc.2015.09.044 Bacillus subtilis 1
26476666 10.1016/j.bmc.2015.09.044 Staphylococcus aureus 1
26476666 10.1016/j.bmc.2015.09.044 MRC5 1
26476666 10.1016/j.bmc.2015.09.044 MDA-MB-453 1
26476666 10.1016/j.bmc.2015.09.044 K562 1

Data from ChEMBL 36 via Core Engine