Compound Detail
CHEMBL4550640
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C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(C#Cc3ccccc3)s2)[C@@H](O)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4550640 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNOHADWZAIKYEE-FMAJMWNWSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
423.5
MW (Da)
0.30
ALogP
7
HBA
4
HBD
116.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fucose-binding lectin PA-IIL CHEMBL4523938 | IC50 | 6.85 | 6.335 | 140.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.0 | mL.min-1.g-1 | Mus musculus |
| CL | 10.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fucose-binding lectin PA-IIL | IC50 | = | 140.0 | nM | 6.85 | Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbami... | 31553873 |
| Fucose-binding lectin PA-IIL | IC50 | = | 1520.0 | nM | 5.82 | Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbami... | 31553873 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31553873 | 10.1021/acs.jmedchem.9b01120 | ADMET | 4 |
| 31553873 | 10.1021/acs.jmedchem.9b01120 | Fucose-binding lectin PA-IIL | 2 |
| 31553873 | 10.1021/acs.jmedchem.9b01120 | Pseudomonas aeruginosa | 2 |
| 31553873 | 10.1021/acs.jmedchem.9b01120 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine