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Compound Detail

CHEMBL1089302

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Nc1ccn([C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1089302
Phase Preclinical
Structure Type MOL
InChI Key UAZJPMMKWBPACD-GCXDCGAKSA-N
4
Targets
32
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

241.2
MW (Da)
-1.90
ALogP
7
HBA
4
HBD
121.6
PSA (Ų)
0.48
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H15N3O4
MW 241.25
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 1.43

Activity Summary

EC50 32 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Influenza A virus (A/Puerto Rico/8/1934(H1N1))
CHEMBL612610
 EC50 6.22 5.95 600.0 4
Influenza B virus
CHEMBL613129
 EC50 6.22 6.0775 600.0 4
H5N1 subtype
CHEMBL613845
 EC50 6.16 5.8708 700.0 12
Influenza A virus
CHEMBL613740
 EC50 6.1 5.7567 800.0 12

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Influenza B virus EC50 = 600.0 nM 6.22 Antiviral activity against Influenza B virus Malaysia/2506/2004 infected MDCK ce... 20231094
Influenza A virus (A/Puerto Rico/8/1934(H1N1)) EC50 = 600.0 nM 6.22 Antiviral activity against Influenza A virus Solomon Islands/03/2006/H1N1 infect... 20231094
H5N1 subtype EC50 = 700.0 nM 6.16 Antiviral activity against Influenza A virus Hong Kong/213/2003/H5N1 infected MD... 20231094
H5N1 subtype EC50 = 700.0 nM 6.16 Antiviral activity against Influenza A virus Hong Kong/213/2003/H5N1 infected MD... 20231094
Influenza A virus (A/Puerto Rico/8/1934(H1N1)) EC50 = 700.0 nM 6.16 Antiviral activity against Influenza A virus Solomon Islands/03/2006/H1N1 infect... 20231094
H5N1 subtype EC50 = 800.0 nM 6.1 Antiviral activity against Influenza A virus Gull/PA/4175/83/H5N1 infected MDCK ... 20231094
H5N1 subtype EC50 = 800.0 nM 6.1 Antiviral activity against Influenza A virus Hong Kong/213/2003/H5N1 infected MD... 20231094
Influenza A virus EC50 = 800.0 nM 6.1 Antiviral activity against Influenza A virus Vietnam/1203/ 2004H/H5N1 infected M... 20231094
Influenza B virus EC50 = 800.0 nM 6.1 Antiviral activity against Influenza B virus Malaysia/2506/2004 infected MDCK ce... 20231094
Influenza B virus EC50 = 800.0 nM 6.1 Antiviral activity against Influenza B virus Malaysia/2506/2004 infected MDCK ce... 20231094
H5N1 subtype EC50 = 1000.0 nM 6.0 Antiviral activity against Influenza A virus Gull/PA/4175/83/H5N1 infected MDCK ... 20231094
Influenza A virus EC50 = 1000.0 nM 6.0 Antiviral activity against Influenza A virus Vietnam/1203/ 2004H/H5N1 infected M... 20231094
H5N1 subtype EC50 = 1100.0 nM 5.96 Antiviral activity against Influenza A virus Gull/PA/4175/83/H5N1 infected MDCK ... 20231094
Influenza A virus EC50 = 1300.0 nM 5.89 Antiviral activity against Influenza A virus California/07/2009 /H1N1 infected M... 20231094
Influenza B virus EC50 = 1300.0 nM 5.89 Antiviral activity against Influenza B virus Malaysia/2506/2004 infected MDCK ce... 20231094
H5N1 subtype EC50 = 1400.0 nM 5.85 Antiviral activity against Influenza A virus Gull/PA/4175/83/H5N1 infected MDCK ... 20231094
Influenza A virus EC50 = 1500.0 nM 5.82 Antiviral activity against Influenza A virus Vietnam/1203/ 2004H/H5N1 infected M... 20231094
Influenza A virus EC50 = 1500.0 nM 5.82 Antiviral activity against Influenza A virus California/07/2009 /H1N1 infected M... 20231094
Influenza A virus EC50 = 1600.0 nM 5.8 Antiviral activity against Influenza A virus California/07/2009 /H1N1 infected M... 20231094
Influenza A virus EC50 = 1600.0 nM 5.8 Antiviral activity against Influenza A virus Wisconsin/67/2005/H3N2 infected MDC... 20231094

Literature References

PubMed DOI Target Context # Activities
20231094 10.1016/j.bmcl.2010.02.074 ADMET 48
20231094 10.1016/j.bmcl.2010.02.074 H5N1 subtype 18
20231094 10.1016/j.bmcl.2010.02.074 Influenza A virus 18
6092635 10.1021/jm00377a007 Human alphaherpesvirus 1 6
20231094 10.1016/j.bmcl.2010.02.074 Influenza A virus (A/Puerto Rico/8/1934(H1N1)) 6
20231094 10.1016/j.bmcl.2010.02.074 Influenza B virus 6
3018246 10.1021/jm00159a026 Vero 4
3018246 10.1021/jm00159a026 Epidermoid carcinoma cell line 2
3018246 10.1021/jm00159a026 MDCK 2
3018246 10.1021/jm00159a026 Canis familiaris 2
6092635 10.1021/jm00377a007 Human alphaherpesvirus 2 2
6092635 10.1021/jm00377a007 Vaccinia virus 2
20231094 10.1016/j.bmcl.2010.02.074 MDCK 2
3018246 10.1021/jm00159a026 Unchecked 1

Data from ChEMBL 36 via Core Engine