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Compound Detail

CHEMBL470881

OXOGLAUCINE
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COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3ccnc(c13)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL470881
Name OXOGLAUCINE
Phase Preclinical
Structure Type MOL
InChI Key ZYKCETVKVRJFGD-UHFFFAOYSA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
3.48
ALogP
6
HBA
0
HBD
66.9
PSA (Ų)
0.56
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 C20H17NO5
MW 351.36
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.93

Activity Summary

IC50 5 meas. best 6.52
EC50 4 meas. best 6.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Translocator protein
CHEMBL4552
 IC50 6.52 6.52 300.0 1
ADMET
CHEMBL612558
 IC50 6.52 6.52 300.0 1
Echovirus E13
CHEMBL613203
 IC50 6.3 6.3 500.0 1
Zinc finger protein mex-5
CHEMBL1293319
 EC50 6.08 6.08 834.0 1
Poliovirus 1
CHEMBL613556
 IC50 5.92 5.92 1200.0 1
Coxsackievirus B1
CHEMBL612677
 IC50 5.6 5.6 2500.0 1
Unchecked
CHEMBL612545
 EC50 5.16 5.08 7002.0 2
RNA-binding protein pos-1
CHEMBL1293304
 EC50 4.16 4.16 68553.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 300.0 nM 6.52 Cytotoxicity against human HeLa Ohio-1 cells 18590964
Translocator protein IC50 = 300.0 nM 6.52 Inhibition of rat TSPO 38295689
Echovirus E13 IC50 = 500.0 nM 6.3 Antiviral activity against Echovirus 13 in human FL cells 18590964
Zinc finger protein mex-5 EC50 = 834.0 nM 6.08 PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... -
Poliovirus 1 IC50 = 1200.0 nM 5.92 Antiviral activity against Poliovirus type 1 Lsc-2ab in human FL cells 18590964
Coxsackievirus B1 IC50 = 2500.0 nM 5.6 Antiviral activity against Coxsackievirus B1 in human FL cells 18590964
Unchecked EC50 = 7002.0 nM 5.16 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 9882.0 nM 5.0 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
RNA-binding protein pos-1 EC50 = 68553.0 nM 4.16 PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... -

Literature References

PubMed DOI Target Context # Activities
9868142 10.1021/np9800046 Platelet 4
8158166 10.1021/np50103a009 Saccharomyces cerevisiae 4
18590964 10.1016/j.bmc.2008.06.010 Unchecked 4
18590964 10.1016/j.bmc.2008.06.010 ADMET 2
29925480 10.1016/j.bmcl.2018.06.023 Amine oxidase [flavin-containing] B 2
29925480 10.1016/j.bmcl.2018.06.023 Amine oxidase [flavin-containing] A 2
18590964 10.1016/j.bmc.2008.06.010 Echovirus E13 1
18590964 10.1016/j.bmc.2008.06.010 rhinovirus B14 1
18590964 10.1016/j.bmc.2008.06.010 Poliovirus 1 1
18590964 10.1016/j.bmc.2008.06.010 Coxsackievirus B1 1
33939429 10.1021/acs.jnatprod.1c00146 RAW264.7 1
38295689 10.1016/j.ejmech.2023.116117 Translocator protein 1

Data from ChEMBL 36 via Core Engine