Compound Detail
CHEMBL1289754
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CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(CCO)nn2)OC(C(=O)O)=C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL1289754 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LOBCLUJEPFNFNV-NRFQWKTPSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
386.4
MW (Da)
-3.23
ALogP
10
HBA
6
HBD
187.3
PSA (Ų)
0.26
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.09
Ki 1 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sialidase-4 CHEMBL4174 | Ki | 7.22 | 7.22 | 60.0 | 1 |
| Sialidase-4 CHEMBL4174 | IC50 | 6.09 | 6.09 | 810.0 | 2 |
| Sialidase-3 CHEMBL3046 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sialidase-4 | Ki | = | 60.0 | nM | 7.22 | Inhibition of human NEU4 using 4-MU-NANA as substrate measured every 30 seconds ... | 24900705 |
| Sialidase-4 | IC50 | = | 810.0 | nM | 6.09 | Inhibition of human NEU4 using 4-MU-NANA as substrate preincubated for 15 mins b... | 24900705 |
| Sialidase-4 | IC50 | = | 810.0 | nM | 6.09 | Inhibition of NEU4 (unknown origin) | 35170942 |
| Sialidase-3 | IC50 | = | 38000.0 | nM | 4.42 | Inhibition of human NEU3 using 4-MU-NANA as substrate preincubated for 15 mins b... | 24900705 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900705 | 10.1021/ml400080t | Sialidase-4 | 2 |
| 21036040 | 10.1016/j.bmcl.2010.09.111 | Sialidase-3 | 1 |
| 24900705 | 10.1021/ml400080t | Sialidase-3 | 1 |
| 24900705 | 10.1021/ml400080t | Sialidase-2 | 1 |
| 24900705 | 10.1021/ml400080t | Sialidase-1 | 1 |
| 35170942 | 10.1021/acs.jmedchem.1c01612 | Sialidase-4 | 1 |
Data from ChEMBL 36 via Core Engine