Compound Detail
CHEMBL4289476
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CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(C[C@H](N)C(=O)N[C@H](CCC(=O)O)C(N)=O)nn2)OC(C(=O)O)=C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4289476 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DRCUEAFGNLXWSO-DCPQRGJOSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
557.5
MW (Da)
-5.06
ALogP
13
HBA
9
HBD
302.5
PSA (Ų)
0.10
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.73 | 4.865 | 1870.0 | 2 |
| Sialidase CHEMBL1075100 | IC50 | 4.96 | 4.96 | 10900.0 | 1 |
| Sialidase A CHEMBL4105839 | IC50 | 4.18 | 4.18 | 65600.0 | 1 |
| Sialidase-2 CHEMBL3200 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
| Sialidase CHEMBL5189 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1870.0 | nM | 5.73 | Inhibition of Arthrobacter ureafaciens sialidase using Neu5Acalpha2-3GalbetapNP ... | 30389408 |
| Sialidase | IC50 | = | 10900.0 | nM | 4.96 | Inhibition of Vibrio cholerae sialidase using Neu5Acalpha2-3GalbetapNP as substr... | 30389408 |
| Sialidase A | IC50 | = | 65600.0 | nM | 4.18 | Inhibition of Streptococcus pneumoniae NanA using Neu5Acalpha2-3GalbetapNP as su... | 30389408 |
| Sialidase | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of Clostridium perfringens sialidase using Neu5Acalpha2-3GalbetapNP a... | 30389408 |
| Unchecked | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of Bifidobacterium longum subsp. infantis ATCC 15697 sialidase 2 (BiN... | 30389408 |
| Sialidase-2 | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of recombinant human cytosolic sialidase NEU2 using Neu5Acalpha2-3Gal... | 30389408 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30389408 | 10.1016/j.bmc.2018.10.028 | Unchecked | 9 |
| 30389408 | 10.1016/j.bmc.2018.10.028 | Sialidase | 6 |
| 30389408 | 10.1016/j.bmc.2018.10.028 | Neuraminidase C | 3 |
| 30389408 | 10.1016/j.bmc.2018.10.028 | Sialidase B | 3 |
| 30389408 | 10.1016/j.bmc.2018.10.028 | Sialidase A | 3 |
| 30389408 | 10.1016/j.bmc.2018.10.028 | Sialidase-2 | 3 |
Data from ChEMBL 36 via Core Engine