Compound Detail
CHEMBL5205246
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Basic Information
| ChEMBL ID | CHEMBL5205246 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSQUOLDSQCHBDN-OOQSSMQOSA-N |
1
Targets
1
Activities
1
Assay Types
6
PK Parameters
5
Publications
0
Known Names
Molecular Properties
281.3
MW (Da)
-0.45
ALogP
5
HBA
4
HBD
99.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fucose-binding lectin PA-IIL CHEMBL4523938 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 61.8 | mL.min-1.g-1 | Mus musculus |
| CL | 120.4 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 2.167 | hr | Mus musculus |
| T1/2 | 4.0 | hr | Homo sapiens |
| T1/2 | 0.3733 | hr | Mus musculus |
| T1/2 | 0.1917 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fucose-binding lectin PA-IIL | IC50 | = | 110.0 | nM | 6.96 | Inhibition of Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL2... | 36256875 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36256875 | 10.1021/acs.jmedchem.2c01373 | ADMET | 8 |
| 36256875 | 10.1021/acs.jmedchem.2c01373 | Fucose-binding lectin PA-IIL | 1 |
| 36256875 | 10.1021/acs.jmedchem.2c01373 | HepG2 | 1 |
| 36256875 | 10.1021/acs.jmedchem.2c01373 | A549 | 1 |
| 36256875 | 10.1021/acs.jmedchem.2c01373 | CHO | 1 |
Data from ChEMBL 36 via Core Engine