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Compound Detail

CHEMBL1762214

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

Basic Information

ChEMBL ID CHEMBL1762214
Phase Preclinical
Structure Type MOL
InChI Key SQDOMQCCCHMXBP-HWKANZROSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

234.2
MW (Da)
1.96
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.62
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 C13H14O4
MW 234.25
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 1.24

Activity Summary

IC50 11 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.85 5.6 1400.0 3
HCT-116
CHEMBL394
 IC50 5.85 5.85 1400.0 1
DU-145
CHEMBL613508
 IC50 5.28 5.28 5200.0 1
MCF7
CHEMBL387
 IC50 5.13 5.13 7400.0 1
MDA-MB-231
CHEMBL400
 IC50 5.01 5.01 9700.0 1
MDCK
CHEMBL614068
 IC50 4.88 4.88 13100.0 1
HEK293
CHEMBL614818
 IC50 4.8 4.76 15800.0 2
ADMET
CHEMBL612558
 IC50 4.72 4.72 18900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1400.0 nM 5.85 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 25842364
HCT-116 IC50 = 1400.0 nM 5.85 Antiproliferative activity against human HCT116 cells assessed as reduction in c... 31326241
NON-PROTEIN TARGET IC50 = 1800.0 nM 5.75 Cytotoxicity against human S1 cells after 72 hrs by MTT assay 25842364
DU-145 IC50 = 5200.0 nM 5.28 Cytotoxicity against human DU145 cells after 72 hrs by MTT assay 25842364
NON-PROTEIN TARGET IC50 = 6300.0 nM 5.2 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 25842364
MCF7 IC50 = 7400.0 nM 5.13 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 25842364
MDA-MB-231 IC50 = 9700.0 nM 5.01 Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay 25842364
MDCK IC50 = 13100.0 nM 4.88 Cytotoxicity against MDCK cells after 72 hrs by MTT assay 25842364
HEK293 IC50 = 15800.0 nM 4.8 Cytotoxicity against HEK293 cells expressing pcDNA3.1 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
HEK293 IC50 = 18870.0 nM 4.72 Cytotoxicity against HEK293 cells expressing ABCB1 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 10
25842364 10.1016/j.bmc.2015.03.002 HEK293 7
25842364 10.1016/j.bmc.2015.03.002 HCT-116 7
25842364 10.1016/j.bmc.2015.03.002 NON-PROTEIN TARGET 6
25842364 10.1016/j.bmc.2015.03.002 DU-145 3
21330013 10.1016/j.ejmech.2011.01.039 No relevant target 2
25842364 10.1016/j.bmc.2015.03.002 MCF7 2
25842364 10.1016/j.bmc.2015.03.002 MDA-MB-231 2
25842364 10.1016/j.bmc.2015.03.002 PC-3 2
25842364 10.1016/j.bmc.2015.03.002 MDCK 1
31326241 10.1016/j.bmc.2019.07.008 HCT-116 1
27894872 10.1016/j.bmcl.2016.11.047 Escherichia coli 1
27894872 10.1016/j.bmcl.2016.11.047 Mycobacterium tuberculosis 1
27894872 10.1016/j.bmcl.2016.11.047 Staphylococcus aureus 1
25842364 10.1016/j.bmc.2015.03.002 Unchecked 1
25842364 10.1016/j.bmc.2015.03.002 ADMET 1
21330013 10.1016/j.ejmech.2011.01.039 Radical scavenging activity 1

Data from ChEMBL 36 via Core Engine