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Compound Detail

CHEMBL3402165

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

Basic Information

ChEMBL ID CHEMBL3402165
Phase Preclinical
Structure Type MOL
InChI Key ZSEPUIQKPYEGEY-QPJJXVBHSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

204.2
MW (Da)
1.95
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H12O3
MW 204.22
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 1.22

Activity Summary

IC50 11 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 IC50 5.17 5.17 6800.0 1
DU-145
CHEMBL613508
 IC50 5.06 5.06 8800.0 1
HEK293
CHEMBL614818
 IC50 4.99 4.965 10300.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.97 4.7033 10600.0 3
ADMET
CHEMBL612558
 IC50 4.72 4.72 18900.0 1
MCF7
CHEMBL387
 IC50 4.71 4.71 19700.0 1
MDCK
CHEMBL614068
 IC50 4.51 4.51 30600.0 1
HCT-116
CHEMBL394
 IC50 4.44 4.44 36000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 6800.0 nM 5.17 Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay 25842364
DU-145 IC50 = 8800.0 nM 5.06 Cytotoxicity against human DU145 cells after 72 hrs by MTT assay 25842364
HEK293 IC50 = 10300.0 nM 4.99 Cytotoxicity against HEK293 cells expressing pcDNA3.1 after 72 hrs by MTT assay 25842364
NON-PROTEIN TARGET IC50 = 10600.0 nM 4.97 Cytotoxicity against human S1 cells after 72 hrs by MTT assay 25842364
HEK293 IC50 = 11600.0 nM 4.94 Cytotoxicity against HEK293 cells expressing ABCB1 after 72 hrs by MTT assay 25842364
ADMET IC50 = 18900.0 nM 4.72 Cytotoxicity against mouse NIH/3T3 cells after 72 hrs by MTT assay 25842364
MCF7 IC50 = 19700.0 nM 4.71 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 25842364
NON-PROTEIN TARGET IC50 = 20200.0 nM 4.7 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 25842364
MDCK IC50 = 30600.0 nM 4.51 Cytotoxicity against MDCK cells after 72 hrs by MTT assay 25842364
NON-PROTEIN TARGET IC50 = 36500.0 nM 4.44 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 25842364
HCT-116 IC50 = 36000.0 nM 4.44 Antiproliferative activity against human HCT116 cells assessed as reduction in c... 31326241

Literature References

PubMed DOI Target Context # Activities
27894872 10.1016/j.bmcl.2016.11.047 Mycobacterium tuberculosis 8
25842364 10.1016/j.bmc.2015.03.002 NON-PROTEIN TARGET 3
25842364 10.1016/j.bmc.2015.03.002 HEK293 3
25842364 10.1016/j.bmc.2015.03.002 DU-145 1
25842364 10.1016/j.bmc.2015.03.002 MCF7 1
25842364 10.1016/j.bmc.2015.03.002 MDA-MB-231 1
25842364 10.1016/j.bmc.2015.03.002 MDCK 1
25842364 10.1016/j.bmc.2015.03.002 ADMET 1
27894872 10.1016/j.bmcl.2016.11.047 Staphylococcus aureus 1
27894872 10.1016/j.bmcl.2016.11.047 Escherichia coli 1
31326241 10.1016/j.bmc.2019.07.008 HCT-116 1

Data from ChEMBL 36 via Core Engine