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Compound Detail

CHEMBL295490

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

Basic Information

ChEMBL ID CHEMBL295490
Phase Preclinical
Structure Type MOL
InChI Key ZXZWQHMARLSKTR-CYZMBNFOSA-N
2
Targets
15
Activities
1
Assay Types
2
PK Parameters
12
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
-0.17
ALogP
5
HBA
3
HBD
122.0
PSA (Ų)
0.60
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 C15H25N3O5
MW 327.38
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 0.08

Activity Summary

IC50 15 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL2051
 IC50 8.52 8.015 3.0 8
Neuraminidase
CHEMBL3377
 IC50 5.7 5.64 2000.0 6

Pharmacokinetic Data

Parameter Value Units Species
CL 12.5 mL.min-1.kg-1 -
T1/2 0.35 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 = 3.0 nM 8.52 Inhibition of influenza A sialidase (neuraminidase) -
Neuraminidase IC50 = 8.0 nM 8.1 Compound was tested for its inhibitory activity against A/PR/8/34 (N1) sialidase... 9526555
Neuraminidase IC50 = 12.0 nM 7.92 Inhibition of influenza sialidase was determined by measuring the ability to inh... -
Neuraminidase IC50 = 12.0 nM 7.92 Inhibitory activity against influenza A sialidase (Aichi) 11266166
Neuraminidase IC50 = 12.0 nM 7.92 Inhibition of influenza A virus sialidase activity 9526555
Neuraminidase IC50 = 20.0 nM 7.7 Compound was tested for its inhibitory activity against A/Victoria/3/75 (N2) sia... 9526555
Neuraminidase IC50 = 30.0 nM 7.52 Compound was tested for its inhibitory activity against A/USSR/90/77 (N1) sialid... 9526555
Neuraminidase IC50 = 2000.0 nM 5.7 Inhibition of influenza sialidase was determined by measuring the ability to inh... -
Neuraminidase IC50 = 2000.0 nM 5.7 Inhibitory activity against influenza B sialidase (Victoria) 11266166
Neuraminidase IC50 = 2000.0 nM 5.7 Inhibition of influenza B virus sialidase activity 9526555
Neuraminidase IC50 = 2000.0 nM 5.7 Compound was tested for its inhibitory activity against B/Victoria/102/85 (N2) s... 9526555
Neuraminidase IC50 = 2000.0 nM 5.7 Inhibition of influenza B sialidase (neuraminidase) -
Neuraminidase IC50 = 4600.0 nM 5.34 Compound was tested for its inhibitory activity against B/Lee/40 sialidases. 9526555

Literature References

PubMed DOI Target Context # Activities
9526555 10.1021/jm970374b Neuraminidase 9
9526555 10.1021/jm970374b ADMET 3
9526555 10.1021/jm970374b Mus musculus 3
- 10.1016/0960-894X(96)00318-6 Neuraminidase 2
11266166 10.1016/s0960-894x(01)00019-1 Neuraminidase 2
9526555 10.1021/jm970374b Unchecked 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
11266166 10.1016/s0960-894x(01)00019-1 Influenza A virus 1
11266166 10.1016/s0960-894x(01)00019-1 Influenza B virus 1
18255197 10.1016/j.ejmech.2007.04.011 Neuraminidase 1

Data from ChEMBL 36 via Core Engine