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Compound Detail

CHEMBL100637

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

Basic Information

ChEMBL ID CHEMBL100637
Phase Preclinical
Structure Type MOL
InChI Key FUWOAWGBBOGTCF-UIISKDMLSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

257.2
MW (Da)
-2.07
ALogP
5
HBA
4
HBD
130.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H15N3O5
MW 257.25
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 0.59

Activity Summary

IC50 2 meas. best 4.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL3377
 IC50 4.1 4.1 80000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 80000.0 nM 4.1 Inhibition of influenza B sialidase (neuraminidase) -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(96)00542-2 Neuraminidase 2

Data from ChEMBL 36 via Core Engine