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Compound Detail

CHEMBL514002

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CC(C)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=[N+]=[N-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL514002
Phase Preclinical
Structure Type MOL
InChI Key GBVSNIYQERCVHL-CNYIRLTGSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

344.3
MW (Da)
-1.11
ALogP
7
HBA
5
HBD
185.1
PSA (Ų)
0.22
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H20N4O7
MW 344.32
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 1.14

Activity Summary

IC50 10 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.4 7.038 40.0 5
Human respirovirus 1
CHEMBL612680
 IC50 7.4 7.4 40.0 1
Hemagglutinin-neuraminidase
CHEMBL1764934
 IC50 7.0 6.82 100.0 2
Respirovirus muris
CHEMBL613281
 IC50 7.0 7.0 100.0 1
Human parainfluenza virus 2
CHEMBL613737
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human respirovirus 1 IC50 = 40.0 nM 7.4 Antiviral activity against Human parainfluenza virus 1 19112024
Unchecked IC50 = 40.0 nM 7.4 Inhibition of Newcastle disease virus Hemagglutinin-Neuraminidase assessed as re... 37849540
Respirovirus muris IC50 = 100.0 nM 7.0 Antiviral activity against Sendai virus 19112024
Hemagglutinin-neuraminidase IC50 = 100.0 nM 7.0 Inhibition of human parainfluenza virus type 1 Sendai Hemagglutinin-Neuraminidas... 37849540
Unchecked IC50 = 110.0 nM 6.96 Inhibition of Newcastle disease virus LaSota Clone 30 Hemagglutinin-Neuraminidas... 37849540
Unchecked IC50 = 110.0 nM 6.96 Inhibition of Newcastle disease virus LaSota 40/14Hemagglutinin-Neuraminidase us... 37849540
Unchecked IC50 = 110.0 nM 6.96 Inhibition of Newcastle disease virus APMV-1/chicken/Egypt/13VIR-5009-2/2013 Hem... 37849540
Unchecked IC50 = 124.0 nM 6.91 Inhibition of Newcastle disease virus Hemagglutinin-Neuraminidase assessed as re... 37849540
Hemagglutinin-neuraminidase IC50 = 230.0 nM 6.64 Inhibition of human parainfluenza virus type 1 Sendai Hemagglutinin-Neuraminidas... 37849540
Human parainfluenza virus 2 IC50 = 2200.0 nM 5.66 Antiviral activity against Human parainfluenza virus 2 19112024

Literature References

PubMed DOI Target Context # Activities
37849540 10.1021/acsmedchemlett.3c00291 Unchecked 5
- 10.6019/CHEMBL4513161 Pseudomonas aeruginosa 2
37849540 10.1021/acsmedchemlett.3c00291 Hemagglutinin-neuraminidase 2
19112024 10.1016/j.bmc.2008.11.075 Human respirovirus 1 1
19112024 10.1016/j.bmc.2008.11.075 Human parainfluenza virus 2 1
19112024 10.1016/j.bmc.2008.11.075 Respirovirus muris 1
- 10.6019/CHEMBL4513161 Candida albicans 1
- 10.6019/CHEMBL4513161 Cryptococcus neoformans 1
- 10.6019/CHEMBL4513161 Escherichia coli 1
- 10.6019/CHEMBL4513161 Klebsiella pneumoniae 1
- 10.6019/CHEMBL4513161 Acinetobacter baumannii 1
- 10.6019/CHEMBL4513161 Staphylococcus aureus 1
- 10.6019/CHEMBL4513161 Erythrocyte 1
- 10.6019/CHEMBL4513161 HEK293 1

Data from ChEMBL 36 via Core Engine