Compound Detail
CHEMBL1172750
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Cc1cc(=O)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc12
Basic Information
| ChEMBL ID | CHEMBL1172750 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUDPTGPSBJVHCN-VMMWWAARSA-N |
5
Targets
6
Activities
4
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
338.3
MW (Da)
-0.72
ALogP
8
HBA
4
HBD
129.6
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 7.7
Ki 2 meas. best 8.04
EC50 1 meas. best 7.36
IC50 1 meas. best 4.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.04 | 8.04 | 9.2 | 1 |
| Type 1 fimbrin D-mannose specific adhesin CHEMBL4837 | Kd | 7.7 | 7.7 | 20.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 7.7 | 7.7 | 20.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.37 | 7.37 | 43.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.36 | 7.36 | 44.0 | 1 |
| Lectin CHEMBL3797020 | IC50 | 4.84 | 4.84 | 14500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 9.2 | nM | 8.04 | Inhibition of human recombinant CA9 after 6 hrs by stopped flow CO2 hydration as... | 22077347 |
| Unchecked | Kd | = | 20.0 | nM | 7.7 | Binding affinity to Escherichia coli FimH by surface plasmon resonance assay | 20507142 |
| Type 1 fimbrin D-mannose specific adhesin | Kd | = | 20.0 | nM | 7.7 | Binding affinity to Escherichia coli FimH | - |
| Carbonic anhydrase 12 | Ki | = | 43.0 | nM | 7.37 | Inhibition of human recombinant CA12 after 6 hrs by stopped flow CO2 hydration a... | 22077347 |
| Unchecked | EC50 | = | 44.0 | nM | 7.36 | Displacement of 5(6)-FAM-mannoside from Escherichia coli FimH by fluorescence po... | 20507142 |
| Lectin | IC50 | = | 14500.0 | nM | 4.84 | Displacement of N-(fluorescein-5-yl)-N'-(alpha-D-mannopyranosyloxyethyl)-thiocar... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20507142 | 10.1021/jm100438s | Unchecked | 4 |
| 22077347 | 10.1021/jm200983e | Mus musculus | 2 |
| - | 10.1039/C4MD00093E | Type 1 fimbrin D-mannose specific adhesin | 2 |
| 22077347 | 10.1021/jm200983e | Carbonic anhydrase 1 | 1 |
| 22077347 | 10.1021/jm200983e | Carbonic anhydrase 2 | 1 |
| 22077347 | 10.1021/jm200983e | Carbonic anhydrase 9 | 1 |
| 22077347 | 10.1021/jm200983e | Carbonic anhydrase 12 | 1 |
| 22077347 | 10.1021/jm200983e | 4T1 | 1 |
| - | 10.1039/C5MD00557D | Lectin | 1 |
Data from ChEMBL 36 via Core Engine