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Compound Detail

CHEMBL3220445

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

Basic Information

ChEMBL ID CHEMBL3220445
Phase Preclinical
Structure Type MOL
InChI Key BKSBSWKRQZCHQR-CWPPHPDTSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

312.4
MW (Da)
-0.06
ALogP
4
HBA
5
HBD
137.5
PSA (Ų)
0.34
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 C14H24N4O4
MW 312.37
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 0.90

Activity Summary

IC50 3 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sialidase
CHEMBL5189
 IC50 9.3 9.3 0.5 1
Neuraminidase
CHEMBL6135
 IC50 9.3 7.8 0.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 0.5 nM 9.3 Inhibition of Influenza virus neuraminidase A -
Sialidase IC50 = 0.5 nM 9.3 Inhibition of Clostridium perfringenes neuraminidase activity using 4-methylumbe... 29141777
Neuraminidase IC50 = 500.0 nM 6.3 Inhibition of Influenza virus neuraminidase A -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C1MD00050K Neuraminidase 2
29141777 10.1016/j.bmcl.2017.11.003 Sialidase 1

Data from ChEMBL 36 via Core Engine