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Compound Detail

CHEMBL4099818

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CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(-c4ccccc4)cc3)nn2)OC(C(=O)O)=C[C@@H]1NC(=N)N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4099818
Phase Preclinical
Structure Type MOL
InChI Key GGROOSBUFJNXJU-LBQOOEJDSA-N
3
Targets
14
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

535.6
MW (Da)
0.06
ALogP
9
HBA
7
HBD
208.7
PSA (Ų)
0.14
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29N7O6
MW 535.56
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -0.02

Activity Summary

IC50 8 meas. best 6.24
Ki 6 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sialidase-3
CHEMBL3046
 Ki 6.5 6.47 320.0 2
Sialidase-3
CHEMBL3046
 IC50 6.24 5.83 580.0 4
Sialidase-4
CHEMBL4174
 Ki 5.3 5.3 5000.0 2
Sialidase-2
CHEMBL3200
 IC50 5.23 5.23 5900.0 2
Sialidase-4
CHEMBL4174
 IC50 5.23 5.23 5900.0 2
Sialidase-2
CHEMBL3200
 Ki 4.77 4.77 17000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sialidase-3 Ki = 320.0 nM 6.5 Inhibition of human N-terminal MBP-fused NEU3 expressed in Escherichia coli usin... 29425031
Sialidase-3 Ki = 360.0 nM 6.44 Inhibition of N-terminal MBP tagged human neuraminidase-3 expressed in Escherich... -
Sialidase-3 IC50 = 580.0 nM 6.24 Inhibition of human N-terminal MBP-fused NEU3 expressed in Escherichia coli usin... 29425031
Sialidase-3 IC50 = 580.0 nM 6.24 Inhibition of N-terminal MBP tagged human neuraminidase-3 expressed in Escherich... -
Sialidase-3 IC50 = 3800.0 nM 5.42 Inhibition of human N-terminal MBP-fused NEU3 expressed in Escherichia coli usin... 29425031
Sialidase-3 IC50 = 3800.0 nM 5.42 Inhibition of N-terminal MBP tagged human neuraminidase-3 expressed in Escherich... -
Sialidase-4 Ki = 5000.0 nM 5.3 Inhibition of human N-terminal MBP-fused NEU4 expressed in Escherichia coli usin... 29425031
Sialidase-4 Ki = 5000.0 nM 5.3 Inhibition of N-terminal GST tagged human neuraminidase-4 expressed in Escherich... -
Sialidase-2 IC50 = 5900.0 nM 5.23 Inhibition of human N-terminal MBP-fused NEU2 expressed in Escherichia coli usin... 29425031
Sialidase-4 IC50 = 5900.0 nM 5.23 Inhibition of human N-terminal MBP-fused NEU4 expressed in Escherichia coli usin... 29425031
Sialidase-2 IC50 = 5900.0 nM 5.23 Inhibition of N-terminal MBP tagged human neuraminidase-2 expressed in Escherich... -
Sialidase-4 IC50 = 5900.0 nM 5.23 Inhibition of N-terminal GST tagged human neuraminidase-4 expressed in Escherich... -
Sialidase-2 Ki = 17000.0 nM 4.77 Inhibition of human N-terminal MBP-fused NEU2 expressed in Escherichia coli usin... 29425031
Sialidase-2 Ki = 17000.0 nM 4.77 Inhibition of N-terminal MBP tagged human neuraminidase-2 expressed in Escherich... -

Literature References

PubMed DOI Target Context # Activities
29425031 10.1021/acs.jmedchem.7b01574 Sialidase-1 5
29425031 10.1021/acs.jmedchem.7b01574 Sialidase-4 4
29425031 10.1021/acs.jmedchem.7b01574 Sialidase-3 4
29425031 10.1021/acs.jmedchem.7b01574 Unchecked 3
29425031 10.1021/acs.jmedchem.7b01574 Sialidase-2 2
29425031 10.1021/acs.jmedchem.7b01574 No relevant target 2
29425031 10.1021/acs.jmedchem.7b01574 Sialidase NEU3/NEU4 1

Data from ChEMBL 36 via Core Engine