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Compound Detail

CHEMBL4797391

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

Basic Information

ChEMBL ID CHEMBL4797391
Phase Preclinical
Structure Type MOL
InChI Key MGWUYSJCNMYGGP-YNEHKIRRSA-N
5
Targets
9
Activities
1
Assay Types
11
PK Parameters
3
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
0.52
ALogP
4
HBA
4
HBD
130.8
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H25N3O5
MW 327.38
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 0.89

Activity Summary

IC50 9 meas. best 8.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL2051
 IC50 8.06 8.06 8.7 1
Unchecked
CHEMBL612545
 IC50 6.77 6.06 169.0 5
Neuraminidase
CHEMBL6135
 IC50 6.59 6.59 254.0 1
Neuraminidase
CHEMBL3559643
 IC50 6.18 6.18 667.0 1
Neuraminidase
CHEMBL1667685
 IC50 5.7 5.7 2005.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 23248.0 ng.hr.mL-1 Rattus norvegicus
AUC 10279.0 ng.hr.mL-1 Rattus norvegicus
Cmax 11222.43 nM Rattus norvegicus
F 100.0 % Rattus norvegicus
F 8.8 % Rattus norvegicus
T1/2 2.417 hr Mus musculus
T1/2 2.417 hr Rattus norvegicus
T1/2 2.417 hr Homo sapiens
T1/2 2.067 hr Rattus norvegicus
T1/2 9.95 hr Rattus norvegicus
Tmax 0.75 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 8.7 nM 8.06 Inhibition of Influenza A virus (A/California/04/2009(H1N1)) Neuraminidase using... 34082224
Unchecked IC50 = 169.0 nM 6.77 Inhibition of Influenza A virus (A/Babol/36/2005 (H3N2)) Neuraminidase using MUN... 32512482
Unchecked IC50 = 254.0 nM 6.59 Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1) Neuraminidase using MUNANA... 32512482
Neuraminidase IC50 = 254.0 nM 6.59 Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1) Neuraminidase using MUNANA... 34082224
Unchecked IC50 = 667.0 nM 6.18 Inhibition of Influenza A virus (A/California/04/2009 (H1N1-H274Y)) Neuraminidas... 32512482
Neuraminidase IC50 = 667.0 nM 6.18 Inhibition of Influenza A virus (A/California/04/2009 (H1N1)) Neuraminidase H274... 34082224
Unchecked IC50 = 2005.0 nM 5.7 Inhibition of Influenza A virus (A/Anhui/1/2005 (H5N1-H274Y)) Neuraminidase usin... 32512482
Neuraminidase IC50 = 2005.0 nM 5.7 Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1) Neuraminidase H274Y mutant... 34082224
Unchecked IC50 = 8700.0 nM 5.06 Inhibition of Influenza A virus (A/California/04/2009 (H1N1)) Neuraminidase usin... 32512482

Literature References

PubMed DOI Target Context # Activities
32512482 10.1016/j.ejmech.2020.112423 ADMET 21
32512482 10.1016/j.ejmech.2020.112423 Unchecked 7
34082224 10.1016/j.ejmech.2021.113567 Neuraminidase 7

Data from ChEMBL 36 via Core Engine