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Compound Detail

CHEMBL458094

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COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL458094
Phase Preclinical
Structure Type MOL
InChI Key XDKYBPGIBVMHHB-KPKJPENVSA-N
5
Targets
6
Activities
3
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
4.51
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H22O4
MW 338.40
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 1.31

Activity Summary

EC50 3 meas. best 5.67
IC50 2 meas. best 5.86
Ki 1 meas. best 4.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.86 5.86 1390.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.67 5.67 2140.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.57 5.57 2715.0 1
Streptococcus
CHEMBL612313
 EC50 5.52 5.52 3009.0 1
Neuraminidase
CHEMBL1795169
 IC50 4.38 4.38 42100.0 1
Neuraminidase
CHEMBL1795169
 Ki 4.3 4.3 50200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 1390.0 nM 5.86 Inhibition of human MAO-B using kynuramine as substrate incubated for 20 mins by... 32920430
Streptokinase A EC50 = 2140.0 nM 5.67 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 2715.0 nM 5.57 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 3009.0 nM 5.52 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Neuraminidase IC50 = 42100.0 nM 4.38 Inhibition of Influenza A virus (A/Brevig Mission/1/1918(H1N1)) recombinant neur... 21824777
Neuraminidase Ki = 50200.0 nM 4.3 Noncompetitive inhibition of Influenza A virus (A/Brevig Mission/1/1918(H1N1)) r... 21824777

Literature References

PubMed DOI Target Context # Activities
22169259 10.1016/j.bmcl.2011.11.059 Staphylococcus aureus 15
18951808 10.1016/j.bmc.2008.09.064 Bacillus cereus 2
18951808 10.1016/j.bmc.2008.09.064 Escherichia coli 2
18951808 10.1016/j.bmc.2008.09.064 Pseudomonas aeruginosa 2
18951808 10.1016/j.bmc.2008.09.064 Staphylococcus aureus 2
21824777 10.1016/j.bmcl.2011.06.130 Neuraminidase 2
25891102 10.1016/j.bmcl.2015.04.003 Tyrosine-protein phosphatase non-receptor type 1 2
25638569 10.1016/j.ejmech.2015.01.051 Solute carrier family 2, facilitated glucose transporter member 4 1
32920430 10.1016/j.ejmech.2020.112650 Amine oxidase [flavin-containing] A 1
32920430 10.1016/j.ejmech.2020.112650 Amine oxidase [flavin-containing] B 1
32920430 10.1016/j.ejmech.2020.112650 Unchecked 1
31877539 10.1016/j.ejmech.2019.111980 Bacillus subtilis 1
31877539 10.1016/j.ejmech.2019.111980 Staphylococcus epidermidis 1
31877539 10.1016/j.ejmech.2019.111980 Micrococcus luteus 1
36940609 10.1016/j.bmc.2023.117239 Chikungunya virus 1

Data from ChEMBL 36 via Core Engine