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Compound Detail

CHEMBL594854

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COc1ccccc1/C=C/C(=O)c1ccccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL594854
Phase Preclinical
Structure Type MOL
InChI Key SNTIPKTZVAKPOX-ZHACJKMWSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
19
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 0.10

Activity Summary

IC50 6 meas. best 5.46
EC50 2 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Molecular identity unknown
CHEMBL612546
 EC50 5.85 5.845 1400.0 2
Androgen receptor
CHEMBL1871
 IC50 5.46 5.46 3500.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.23 5.23 5900.0 1
CHO
CHEMBL613853
 IC50 4.59 4.59 25500.0 2
Unchecked
CHEMBL612545
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Molecular identity unknown EC50 = 1400.0 nM 5.85 Inverse agonist activity at human cytomegalovirus US28 receptor transfected in H... 23768434
Molecular identity unknown EC50 = 1445.44 nM 5.84 Inverse agonist activity at human cytomegalovirus US28 receptor transfected in H... 23768434
Androgen receptor IC50 = 3500.0 nM 5.46 Antagonist activity at AR in human LNCAP cells assessed as reduction in DHT-indu... 30189396
Amine oxidase [flavin-containing] B IC50 = 5900.0 nM 5.23 Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI cell... 36921526
CHO IC50 = 25500.0 nM 4.59 Cytotoxicity against CHO cells after 48 hrs by MTS assay 23768434
CHO IC50 = 25500.0 nM 4.59 Cytotoxicity against CHO cells assessed as decrease in cell proliferation after ... 27161874
Unchecked IC50 = 100000.0 nM 4.0 Inhibition of soybean 5-lipoxygenase by UV-absorbance based enzyme assay 19853459

Literature References

PubMed DOI Target Context # Activities
19853459 10.1016/j.bmc.2009.10.002 Radical scavenging activity 4
23768434 10.1021/jm4003457 Molecular identity unknown 4
19853459 10.1016/j.bmc.2009.10.002 NON-PROTEIN TARGET 3
22727643 10.1016/j.bmcl.2012.05.112 Staphylococcus aureus 2
24565968 10.1016/j.bmc.2014.01.058 NON-PROTEIN TARGET 2
33006891 10.1021/acs.jnatprod.0c00728 Unchecked 2
37866335 10.1016/j.ejmech.2023.115867 Pseudomonas aeruginosa 1
36921526 10.1016/j.ejmech.2023.115253 No relevant target 1
36921526 10.1016/j.ejmech.2023.115253 Amine oxidase [flavin-containing] A 1
36921526 10.1016/j.ejmech.2023.115253 Amyloid-beta precursor protein 1
36921526 10.1016/j.ejmech.2023.115253 Amine oxidase [flavin-containing] B 1
33006891 10.1021/acs.jnatprod.0c00728 Neutrophil 1
30189396 10.1016/j.ejmech.2018.08.069 Androgen receptor 1
27161874 10.1016/j.bmc.2016.04.045 CHO 1
27161874 10.1016/j.bmc.2016.04.045 ADMET 1
27161874 10.1016/j.bmc.2016.04.045 Human immunodeficiency virus 1 1
23768434 10.1021/jm4003457 CHO 1
19853459 10.1016/j.bmc.2009.10.002 Unchecked 1
19853459 10.1016/j.bmc.2009.10.002 No relevant target 1

Data from ChEMBL 36 via Core Engine