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Compound Detail

CHEMBL300461

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

Basic Information

ChEMBL ID CHEMBL300461
Phase Preclinical
Structure Type MOL
InChI Key QPJWMZVTNXFTKV-JMJZKYOTSA-N
2
Targets
14
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
-1.42
ALogP
5
HBA
5
HBD
157.8
PSA (Ų)
0.29
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H23N5O5
MW 341.37
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 0.10

Activity Summary

IC50 14 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL2051
 IC50 8.52 8.1571 3.0 7
Neuraminidase
CHEMBL3377
 IC50 5.36 5.27 4400.0 6

Pharmacokinetic Data

Parameter Value Units Species
CL 17.8 mL.min-1.kg-1 -
T1/2 0.21 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 3.0 nM 8.52 Compound was tested for its inhibitory activity against A/Aichi/2/68 (N2) sialid... 9526555
Neuraminidase IC50 = 4.0 nM 8.4 Inhibition of influenza sialidase was determined by measuring the ability to inh... -
Neuraminidase IC50 = 4.0 nM 8.4 Inhibition of sialidase (Flu A, 5 nM) 9526555
Neuraminidase IC50 = 4.0 nM 8.4 Inhibition of influenza A sialidase (neuraminidase) -
Neuraminidase IC50 = 5.6 nM 8.25 Compound was tested for its inhibitory activity against A/PR/8/34 (N1) sialidase... 9526555
Neuraminidase IC50 = 26.0 nM 7.58 Compound was tested for its inhibitory activity against A/USSR/90/77 (N1) sialid... 9526555
Neuraminidase IC50 = 28.0 nM 7.55 Compound was tested for its inhibitory activity against A/Victoria/3/75 (N2) sia... 9526555
Neuraminidase IC50 = 4400.0 nM 5.36 Compound was tested for its inhibitory activity against B/Victoria/102/85 (N2) s... 9526555
Neuraminidase IC50 = 4500.0 nM 5.35 Inhibition of influenza sialidase was determined by measuring the ability to inh... -
Neuraminidase IC50 = 4500.0 nM 5.35 Compound was tested for its inhibitory activity against sialidase (Flu B, 4 nM). 9526555
Neuraminidase IC50 = 4500.0 nM 5.35 Inhibition of influenza B sialidase (neuraminidase) -
Neuraminidase IC50 = 4700.0 nM 5.33 Compound was tested for its inhibitory activity against B/Lee/40 sialidases. 9526555
Neuraminidase IC50 = 13200.0 nM 4.88 Compound was tested for its inhibitory activity against B/Beijing/1/87 (N2) sial... 9526555

Literature References

PubMed DOI Target Context # Activities
9526555 10.1021/jm970374b Neuraminidase 9
9526555 10.1021/jm970374b Mus musculus 4
9526555 10.1021/jm970374b ADMET 3
- 10.1016/0960-894X(96)00318-6 Neuraminidase 2
- 10.1016/S0960-894X(96)00542-2 Neuraminidase 2
- 10.1016/0960-894X(96)00318-6 Influenza A virus 1
- 10.1016/0960-894X(96)00318-6 Influenza B virus 1
18255197 10.1016/j.ejmech.2007.04.011 Neuraminidase 1

Data from ChEMBL 36 via Core Engine