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Compound Detail

CHEMBL1762213

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COc1cc(CCC(=O)CC(C)=O)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1762213
Phase Preclinical
Structure Type MOL
InChI Key ASOVUCJFCHQGTH-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

236.3
MW (Da)
1.88
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.77
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H16O4
MW 236.27
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 1.17

Activity Summary

IC50 8 meas. best 4.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDCK
CHEMBL614068
 IC50 4.14 4.14 72500.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.09 4.05 80800.0 2
DU-145
CHEMBL613508
 IC50 4.06 4.06 87900.0 1
HEK293
CHEMBL614818
 IC50 4.03 4.025 92500.0 2
ADMET
CHEMBL612558
 IC50 4.01 4.01 97300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDCK IC50 = 72500.0 nM 4.14 Cytotoxicity against MDCK cells after 72 hrs by MTT assay 25842364
NON-PROTEIN TARGET IC50 = 80800.0 nM 4.09 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 25842364
DU-145 IC50 = 87900.0 nM 4.06 Cytotoxicity against human DU145 cells after 72 hrs by MTT assay 25842364
HEK293 IC50 = 92500.0 nM 4.03 Cytotoxicity against HEK293 cells expressing ABCB1 after 72 hrs by MTT assay 25842364
HEK293 IC50 = 95300.0 nM 4.02 Cytotoxicity against HEK293 cells expressing pcDNA3.1 after 72 hrs by MTT assay 25842364
NON-PROTEIN TARGET IC50 = 98200.0 nM 4.01 Cytotoxicity against human S1 cells after 72 hrs by MTT assay 25842364
ADMET IC50 = 97300.0 nM 4.01 Cytotoxicity against mouse NIH/3T3 cells after 72 hrs by MTT assay 25842364

Literature References

PubMed DOI Target Context # Activities
21330013 10.1016/j.ejmech.2011.01.039 NON-PROTEIN TARGET 9
25842364 10.1016/j.bmc.2015.03.002 NON-PROTEIN TARGET 3
25842364 10.1016/j.bmc.2015.03.002 HEK293 3
21330013 10.1016/j.ejmech.2011.01.039 No relevant target 2
21330013 10.1016/j.ejmech.2011.01.039 Radical scavenging activity 1
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
25842364 10.1016/j.bmc.2015.03.002 HCT-116 1
25842364 10.1016/j.bmc.2015.03.002 PC-3 1
27894872 10.1016/j.bmcl.2016.11.047 Mycobacterium tuberculosis 1
27894872 10.1016/j.bmcl.2016.11.047 Escherichia coli 1
27894872 10.1016/j.bmcl.2016.11.047 Staphylococcus aureus 1
31326241 10.1016/j.bmc.2019.07.008 HCT-116 1

Data from ChEMBL 36 via Core Engine