Compound Detail
CHEMBL467773
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Basic Information
| ChEMBL ID | CHEMBL467773 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HOVAGTYPODGVJG-PZRMXXKTSA-N |
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
194.2
MW (Da)
-2.57
ALogP
6
HBA
4
HBD
99.4
PSA (Ų)
0.39
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 5 meas. best 4.7
IC50 3 meas. best 4.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PA-I galactophilic lectin CHEMBL3351196 | Kd | 4.7 | 4.7 | 20000.0 | 1 |
| PA-I galactophilic lectin CHEMBL3351196 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.14 | 4.14 | 71700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PA-I galactophilic lectin | Kd | = | 20000.0 | nM | 4.7 | Binding affinity to Pseudomonas aeruginosa LecA by ITC method | 25419855 |
| PA-I galactophilic lectin | IC50 | = | 50000.0 | nM | 4.3 | Binding affinity to Pseudomonas aeruginosa LecA assessed as dissociation constan... | 35777073 |
| Unchecked | IC50 | = | 71700.0 | nM | 4.14 | Inhibition of Pseudomonas aeruginosa ATCC 33347 LecA expressed in Escherichia co... | 32924479 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25419855 | 10.1021/jm500038p | Pseudomonas aeruginosa | 6 |
| 24973029 | 10.1016/j.bmcl.2014.05.063 | Galectin-1 | 2 |
| 29398539 | 10.1016/j.bmcl.2018.01.040 | Lipopolysaccharide heptosyltransferase 1 | 2 |
| 8057302 | 10.1021/jm00042a012 | Glycogen phosphorylase, brain form | 1 |
| 18341288 | 10.1021/np800001v | Unchecked | 1 |
| 24973029 | 10.1016/j.bmcl.2014.05.063 | Galectin-9 | 1 |
| 24973029 | 10.1016/j.bmcl.2014.05.063 | Galectin-3 | 1 |
| 24973029 | 10.1016/j.bmcl.2014.05.063 | Galectin-7 | 1 |
| 24973029 | 10.1016/j.bmcl.2014.05.063 | Galectin-8 | 1 |
| 25419855 | 10.1021/jm500038p | PA-I galactophilic lectin | 1 |
| 32924479 | 10.1021/acs.jmedchem.0c00856 | Unchecked | 1 |
| 36201248 | 10.1021/acs.jmedchem.2c01214 | PA-I galactophilic lectin | 1 |
| 35777073 | 10.1021/acs.jmedchem.1c01039 | PA-I galactophilic lectin | 1 |
Data from ChEMBL 36 via Core Engine