Compound Detail
CHEMBL1917476
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Basic Information
| ChEMBL ID | CHEMBL1917476 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SLCZDPXCZLKLKY-DGTMBMJNSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
307.3
MW (Da)
-1.08
ALogP
8
HBA
4
HBD
120.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 6.53
IC50 1 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type 1 fimbrin D-mannose specific adhesin CHEMBL4837 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 6.53 | 6.53 | 297.0 | 1 |
| Type 1 fimbrin D-mannose specific adhesin CHEMBL4837 | Kd | 6.47 | 6.47 | 336.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type 1 fimbrin D-mannose specific adhesin | IC50 | = | 250.0 | nM | 6.6 | Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-... | 21962988 |
| Unchecked | Kd | = | 297.0 | nM | 6.53 | Antagonist activity at recombinant 6His-tagged thrombin cleavage site of FimH Le... | 33340913 |
| Type 1 fimbrin D-mannose specific adhesin | Kd | = | 336.0 | nM | 6.47 | Antagonist activity at recombinant 6His-tagged thrombin cleavage site of FimH Le... | 33340913 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21962988 | 10.1016/j.bmc.2011.08.057 | No relevant target | 2 |
| 21962988 | 10.1016/j.bmc.2011.08.057 | ADMET | 2 |
| 21962988 | 10.1016/j.bmc.2011.08.057 | Type 1 fimbrin D-mannose specific adhesin | 2 |
| 27689912 | 10.1021/acs.jmedchem.6b00948 | Type 1 fimbrin D-mannose specific adhesin | 1 |
| 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