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Compound Detail

CHEMBL357722

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

Basic Information

ChEMBL ID CHEMBL357722
Phase Preclinical
Structure Type MOL
InChI Key PCSYBTBAKASCBQ-UIISKDMLSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

301.3
MW (Da)
-3.53
ALogP
6
HBA
6
HBD
172.3
PSA (Ų)
0.18
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H19N5O5
MW 301.30
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 0.89

Activity Summary

IC50 1 meas. best 5.16
Ki 1 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL2051
 Ki 6.04 6.04 910.0 1
Unchecked
CHEMBL612545
 IC50 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase Ki = 910.0 nM 6.04 Neuraminidase binding affinity in Influenza A 10602699
Unchecked IC50 = 7000.0 nM 5.16 Inhibitory concentration against neuraminidase. 10602699

Literature References

PubMed DOI Target Context # Activities
10602699 10.1021/jm990105g Unchecked 1
10602699 10.1021/jm990105g Neuraminidase 1

Data from ChEMBL 36 via Core Engine