Compound Detail
CHEMBL1170453
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Basic Information
| ChEMBL ID | CHEMBL1170453 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKHCBYYBLTXYEV-BNDIWNMDSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
270.3
MW (Da)
-1.00
ALogP
6
HBA
4
HBD
99.4
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.73
IC50 1 meas. best 6.44
Kd 1 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 7.36 | 7.36 | 43.7 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.73 | 6.73 | 187.0 | 1 |
| Type 1 fimbrin D-mannose specific adhesin CHEMBL4837 | IC50 | 6.44 | 6.44 | 364.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 43.66 | nM | 7.36 | Binding affinity to biotinylated Escherichia coli FimH-lectin domain after 30 mi... | 22449031 |
| Unchecked | EC50 | = | 187.0 | nM | 6.73 | Displacement of 5(6)-FAM-mannoside from Escherichia coli FimH by fluorescence po... | 20507142 |
| Type 1 fimbrin D-mannose specific adhesin | IC50 | = | 364.0 | nM | 6.44 | Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expres... | 21105658 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21105658 | 10.1021/jm101011y | Type 1 fimbrin D-mannose specific adhesin | 3 |
| 21105658 | 10.1021/jm101011y | No relevant target | 2 |
| 21105658 | 10.1021/jm101011y | ADMET | 2 |
| 22449031 | 10.1021/jm300165m | Unchecked | 2 |
| 20507142 | 10.1021/jm100438s | Unchecked | 1 |
| 21105658 | 10.1021/jm101011y | Caco-2 | 1 |
| 21105658 | 10.1021/jm101011y | Plasma | 1 |
Data from ChEMBL 36 via Core Engine