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Compound Detail

CHEMBL3120197

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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(C)=N)[C@H]1NC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3120197
Phase Preclinical
Structure Type MOL
InChI Key PKRFQEZVEWMYDS-RRFJBIMHSA-N
2
Targets
12
Activities
2
Assay Types
10
PK Parameters
7
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
1.43
ALogP
4
HBA
4
HBD
111.5
PSA (Ų)
0.42
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 C16H27N3O4
MW 325.41
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 1.06

Activity Summary

IC50 10 meas. best 9.52
EC50 2 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL6135
 IC50 9.52 8.885 0.3 8
Influenza A virus
CHEMBL613740
 IC50 9.4 9.07 0.4 2
Influenza A virus
CHEMBL613740
 EC50 5.72 5.52 1900.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 9633.33 ng.hr.mL-1 Rattus norvegicus
AUC 1883.33 ng.hr.mL-1 Rattus norvegicus
Cmax 1843.83 nM Rattus norvegicus
F 100.0 % Rattus norvegicus
F 3.9 % Rattus norvegicus
MRT 2.1 hr Rattus norvegicus
MRT 0.5333 hr Rattus norvegicus
T1/2 1.133 hr Rattus norvegicus
T1/2 0.5667 hr Rattus norvegicus
Tmax 0.7333 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 0.3 nM 9.52 Inhibition of neuraminidase in Influenza A virus A/HH/1580/09(H1N1) using Na-sta... 24422530
Influenza A virus IC50 = 0.4 nM 9.4 Antiviral activity against Influenza A virus H1N1 24422530
Neuraminidase IC50 = 0.44 nM 9.36 Inhibition of neuraminidase in Influenza A virus A/Jena/5555/09(H1N1) using Na-s... 24422530
Neuraminidase IC50 = 0.45 nM 9.35 Inhibition of neuraminidase in Influenza A virus A/Jena/5258/2009(H1N1) using Na... 24422530
Neuraminidase IC50 = 1.3 nM 8.89 Inhibition of neuraminidase in Influenza A virus A/Berlin/10/04(H3N2) using Na-s... 24422530
Neuraminidase IC50 = 1.79 nM 8.75 Inhibition of neuraminidase in Influenza A virus A/Rheinland-Pfalz/3911/03(H3N2)... 24422530
Influenza A virus IC50 = 1.82 nM 8.74 Antiviral activity against Influenza A virus H3N2 24422530
Neuraminidase IC50 = 1.87 nM 8.73 Inhibition of neuraminidase in Influenza A virus A/Hong Kong/68(H3N2) using Na-s... 24422530
Neuraminidase IC50 = 2.3 nM 8.64 Inhibition of neuraminidase in Influenza A virus A/Sachsen/6/02(H3N2) using Na-s... 24422530
Neuraminidase IC50 = 14.5 nM 7.84 Inhibition of neuraminidase H274Y mutant in Oseltamivir-resistant Influenza A vi... 24422530
Influenza A virus EC50 = 1900.0 nM 5.72 Antiviral activity against Influenza A virus A/Jena/5258/2009(H1N1) infected in ... 24422530
Influenza A virus EC50 = 4820.0 nM 5.32 Antiviral activity against Oseltamivir-resistant Influenza A virus A/Berlin/55/0... 24422530

Literature References

PubMed DOI Target Context # Activities
24422530 10.1021/jm401492x Rattus norvegicus 10
24422530 10.1021/jm401492x Neuraminidase 8
24422530 10.1021/jm401492x No relevant target 4
24422530 10.1021/jm401492x Influenza A virus 4
24422530 10.1021/jm401492x Molecular identity unknown 1
24422530 10.1021/jm401492x Albumin 1
24422530 10.1021/jm401492x MDCK 1

Data from ChEMBL 36 via Core Engine