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Compound Detail

CHEMBL317469

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COc1ccc(C(=O)/C=C/c2ccccc2)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL317469
Phase Preclinical
Structure Type MOL
InChI Key GUNGQVJAKLIYDG-JXMROGBWSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

254.3
MW (Da)
3.30
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.67
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 C16H14O3
MW 254.28
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.31

Activity Summary

IC50 8 meas. best 5.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
J774.1
CHEMBL4296442
 IC50 5.27 5.27 5400.0 1
PC-3
CHEMBL390
 IC50 5.09 5.01 8080.0 2
MCF7
CHEMBL387
 IC50 4.57 4.57 26800.0 1
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 4.51 4.51 30950.0 2
Mitochondrial import inner membrane translocase subunit TIM10
CHEMBL1741194
 IC50 4.47 4.47 34200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
J774.1 IC50 = 5400.0 nM 5.27 Inhibition of nitric oxide production in LPS induced mouse J774.1 cells 18154272
PC-3 IC50 = 8080.0 nM 5.09 Cytotoxicity against human PC3 cells assessed as reduction in cell viability 31539776
PC-3 IC50 = 11810.0 nM 4.93 Antiproliferative activity against human PC3 cells after 48 hrs by CellTiter 96 ... 30482548
MCF7 IC50 = 26800.0 nM 4.57 The compound was tested for antiproliferative activity against MCF-7 human breas... 11720850
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 31020.0 nM 4.51 Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation... 22112540
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 30950.0 nM 4.51 Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accu... 22112540
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 34200.0 nM 4.47 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -

Literature References

PubMed DOI Target Context # Activities
30482548 10.1016/j.bmc.2018.10.045 PC-3 11
27210436 10.1016/j.bmcl.2016.05.013 Candida albicans 3
22112540 10.1016/j.bmc.2011.10.074 Broad substrate specificity ATP-binding cassette transporter ABCG2 2
22727643 10.1016/j.bmcl.2012.05.112 Staphylococcus aureus 2
33158578 10.1016/j.ejmech.2020.112982 Unchecked 1
11720850 10.1016/s0960-894x(01)00617-5 MCF7 1
31539776 10.1016/j.ejmech.2019.111687 PC-3 1
30482548 10.1016/j.bmc.2018.10.045 Ca-Ski 1
30482548 10.1016/j.bmc.2018.10.045 BJ 1
30482548 10.1016/j.bmc.2018.10.045 MCF7 1
30482548 10.1016/j.bmc.2018.10.045 Unchecked 1
22112540 10.1016/j.bmc.2011.10.074 Multidrug resistance-associated protein 1 1
22112540 10.1016/j.bmc.2011.10.074 ATP-dependent translocase ABCB1 1
18639462 10.1016/j.bmc.2008.06.055 Cyclin-dependent kinase 1/cyclin B1 1
18154272 10.1021/np070478h ADMET 1
18154272 10.1021/np070478h J774.1 1
17112640 10.1016/j.ejmech.2006.09.019 Mycobacterium tuberculosis 1

Data from ChEMBL 36 via Core Engine