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Compound Detail

CHEMBL195823

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COC[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 CHEMBL195823
Phase Preclinical
Structure Type MOL
InChI Key FMRMOLWDVYYTRJ-WUHRBBMRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

286.4
MW (Da)
0.61
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H26N2O4
MW 286.37
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 0.84

Activity Summary

Ki 1 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL3377
 Ki 4.82 4.82 15100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase Ki = 15100.0 nM 4.82 Inhibitory constant against neuraminidase of Influenza B virus B/Memphis strain 15943472

Literature References

PubMed DOI Target Context # Activities
15943472 10.1021/jm049276y Neuraminidase 1

Data from ChEMBL 36 via Core Engine