Compound Detail
CHEMBL1170270
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CNC(=O)c1cc(C(=O)NC)cc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL1170270 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LXBYJBZXTMNPQY-FNIAAEIWSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
-0.75
ALogP
8
HBA
6
HBD
157.6
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.06
IC50 1 meas. best 6.13
Kd 1 meas. best 9.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 9.85 | 9.85 | 0.1 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.06 | 7.06 | 87.0 | 1 |
| Escherichia coli CHEMBL354 | IC50 | 6.13 | 6.13 | 740.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 0.14 | nM | 9.85 | Binding affinity to biotinylated Escherichia coli FimH-lectin domain after 30 mi... | 22449031 |
| Unchecked | EC50 | = | 87.0 | nM | 7.06 | Displacement of 5(6)-FAM-mannoside from Escherichia coli FimH by fluorescence po... | 20507142 |
| Escherichia coli | IC50 | = | 740.0 | nM | 6.13 | Antibacterial activity against Escherichia coli K-12 ATCC 25404 assessed as inhi... | 22449031 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20507142 | 10.1021/jm100438s | Unchecked | 3 |
| 22449031 | 10.1021/jm300165m | ADMET | 3 |
| 22449031 | 10.1021/jm300165m | Nucleic Acid | 2 |
| 22449031 | 10.1021/jm300165m | Unchecked | 2 |
| 22449031 | 10.1021/jm300165m | Escherichia coli | 2 |
| 22449031 | 10.1021/jm300165m | Plasma | 1 |
| 22449031 | 10.1021/jm300165m | Mus musculus | 1 |
| - | 10.1039/C3MD00346A | Escherichia coli | 1 |
| - | 10.1039/C3MD00346A | ADMET | 1 |
| - | 10.1039/C3MD00346A | Mus musculus | 1 |
| 35777073 | 10.1021/acs.jmedchem.1c01039 | Type 1 fimbrin D-mannose specific adhesin | 1 |
Data from ChEMBL 36 via Core Engine