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Compound Detail

CHEMBL369125

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

Basic Information

ChEMBL ID CHEMBL369125
Phase Preclinical
Structure Type MOL
InChI Key OXAVBPLKPVSWSQ-WRWGMCAJSA-N
2
Targets
8
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

300.4
MW (Da)
0.14
ALogP
5
HBA
3
HBD
104.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H24N2O5
MW 300.36
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 0.71

Activity Summary

Ki 4 meas. best 7.43
EC50 2 meas. best 5.3
IC50 2 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL2051
 Ki 7.43 7.005 37.0 2
Neuraminidase
CHEMBL2051
 IC50 7.39 7.39 41.0 1
Neuraminidase
CHEMBL3377
 IC50 7.25 7.25 56.0 1
Neuraminidase
CHEMBL3377
 Ki 6.82 6.7 150.0 2
Neuraminidase
CHEMBL2051
 EC50 5.3 5.3 5000.0 1
Neuraminidase
CHEMBL3377
 EC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase Ki = 37.0 nM 7.43 Inhibitory constant against neuraminidase Influenza A virus A/N2/Tokyo strain 15943472
Neuraminidase IC50 = 41.0 nM 7.39 Inhibitory concentration against neuraminidase A(A/Tokyo/3/67) of Influenza viru... 15582424
Neuraminidase IC50 = 56.0 nM 7.25 Inhibitory concentration of the compound was determined against neuraminidase B ... 15582424
Neuraminidase Ki = 150.0 nM 6.82 Inhibitory constant against neuraminidase of Influenza B virus B/Memphis strain 15943472
Neuraminidase Ki = 260.0 nM 6.58 Inhibitory constant against neuraminidase of Influenza B virus B/Memphis strain 15943472
Neuraminidase Ki = 260.0 nM 6.58 Inhibitory constant against neuraminidase Influenza A virus A/N2/Tokyo strain 15943472
Neuraminidase EC50 = 5000.0 nM 5.3 Effective concentration against neuraminidase Influenza A virus A/N2/Tokyo strai... 15943472
Neuraminidase EC50 = 15000.0 nM 4.82 Effective concentration against neuraminidase of Influenza B virus B/Memphis str... 15943472

Literature References

PubMed DOI Target Context # Activities
15943472 10.1021/jm049276y Neuraminidase 6
15582424 10.1016/j.bmcl.2004.10.022 Neuraminidase 2

Data from ChEMBL 36 via Core Engine