Compound Detail
CHEMBL4866323
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O=C(O)CCCCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
Basic Information
| ChEMBL ID | CHEMBL4866323 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLHQATOTLSQESN-LGKHCZOZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
437.4
MW (Da)
-0.06
ALogP
10
HBA
5
HBD
167.4
PSA (Ų)
0.32
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 8.12 | 8.12 | 7.5 | 1 |
| Type 1 fimbrin D-mannose specific adhesin CHEMBL4837 | Kd | 7.43 | 7.43 | 36.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 7.5 | nM | 8.12 | Antagonist activity at recombinant 6His-tagged thrombin cleavage site of FimH Le... | 33340913 |
| Type 1 fimbrin D-mannose specific adhesin | Kd | = | 36.7 | nM | 7.43 | Antagonist activity at recombinant 6His-tagged thrombin cleavage site of FimH Le... | 33340913 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33340913 | 10.1016/j.ejmech.2020.113093 | Type 1 fimbrin D-mannose specific adhesin | 1 |
| 33340913 | 10.1016/j.ejmech.2020.113093 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine