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Compound Detail

CHEMBL73669

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CCCN(CCc1ccccc1)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 CHEMBL73669
Phase Preclinical
Structure Type MOL
InChI Key ZNRGSYNQOLEMKF-CGTJXYLNSA-N
3
Targets
17
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

389.4
MW (Da)
0.67
ALogP
5
HBA
3
HBD
122.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H27N3O5
MW 389.45
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.09

Activity Summary

IC50 17 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL2051
 IC50 8.7 8.475 2.0 8
Neuraminidase
CHEMBL3377
 IC50 5.7 5.3675 2000.0 8
Unchecked
CHEMBL612545
 IC50 5.44 5.44 3600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 2.0 nM 8.7 Compound was tested for inhibitory concentration against Influenza sialidase typ... 9526556
Neuraminidase IC50 = 2.0 nM 8.7 Inhibition of influenza A virus sialidase activity 9526555
Neuraminidase IC50 = 2.0 nM 8.7 Compound was tested for its inhibitory activity against A/Aichi/2/68 (N2) sialid... 9526555
Neuraminidase IC50 = 2.0 nM 8.7 Inhibitory activity against influenza A virus sialidase -
Neuraminidase IC50 = 3.0 nM 8.52 Inhibitory activity against influenza A sialidase (Aichi) 11266166
Neuraminidase IC50 = 3.0 nM 8.52 Inhibitory activity against influenza A sialidase (Aichi) 11266166
Neuraminidase IC50 = 5.0 nM 8.3 Inhibition of influenza A sialidase (neuraminidase) -
Neuraminidase IC50 = 22.0 nM 7.66 Compound was tested for its inhibitory activity against A/Victoria/3/75 (N2) sia... 9526555
Neuraminidase IC50 = 2000.0 nM 5.7 Inhibition of influenza B sialidase (neuraminidase) -
Neuraminidase IC50 = 3000.0 nM 5.52 Inhibitory activity against influenza B sialidase (Victoria) 11266166
Neuraminidase IC50 = 3600.0 nM 5.44 Inhibitory activity against influenza B virus sialidase -
Neuraminidase IC50 = 3600.0 nM 5.44 Compound was tested for inhibitory concentration against Influenza sialidase typ... 9526556
Neuraminidase IC50 = 3600.0 nM 5.44 Inhibitory activity against influenza B sialidase (Victoria) 11266166
Neuraminidase IC50 = 3600.0 nM 5.44 Inhibition of influenza B virus sialidase activity 9526555
Unchecked IC50 = 3600.0 nM 5.44 In vitro inhibitory activity against neuraminidase 14521411
Neuraminidase IC50 = 8500.0 nM 5.07 Compound was tested for its inhibitory activity against B/Beijing/1/87 (N2) sial... 9526555
Neuraminidase IC50 = 13000.0 nM 4.89 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 11
11266166 10.1016/s0960-894x(01)00019-1 Neuraminidase 4
- 10.1016/S0960-894X(97)00399-5 Neuraminidase 2
9526556 10.1021/jm9703754 Neuraminidase 2
11266166 10.1016/s0960-894x(01)00019-1 Influenza A virus 2
11266166 10.1016/s0960-894x(01)00019-1 Influenza B virus 2
- 10.1016/S0960-894X(96)00542-2 Neuraminidase 2
14521411 10.1021/jm0302593 Unchecked 1

Data from ChEMBL 36 via Core Engine