Compound Detail
CHEMBL3589830
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CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL3589830 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSRCODGUFIKMDR-ZCYQIBNQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
637.7
MW (Da)
-1.90
ALogP
11
HBA
8
HBD
247.0
PSA (Ų)
0.10
QED
3
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 5.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PA-I galactophilic lectin CHEMBL3351196 | Kd | 5.38 | 5.38 | 4200.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 5.38 | 5.38 | 4200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 4200.0 | nM | 5.38 | Binding affinity to Pseudomonas aeruginosa LecA | - |
| PA-I galactophilic lectin | Kd | = | 4200.0 | nM | 5.38 | Binding affinity to Pseudomonas aeruginosa PAO1 LecA assessed as dissociation co... | 26804741 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C3MD00346A | Unchecked | 1 |
| 26804741 | 10.1021/acs.jmedchem.5b01698 | PA-I galactophilic lectin | 1 |
Data from ChEMBL 36 via Core Engine