Compound Detail
CHEMBL1222111
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CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL1222111 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPDPTVOAXHIGFY-XHVHYUDBSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
830.8
MW (Da)
-9.17
ALogP
21
HBA
14
HBD
383.3
PSA (Ų)
0.08
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 8.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Early activation antigen CD69 CHEMBL3308911 | Kd | 8.95 | 8.6367 | 1.1 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Early activation antigen CD69 | Kd | = | 1.12 | nM | 8.95 | Binding affinity to human monomeric CD69 receptor expressed in Escherichia coli ... | 20433142 |
| Early activation antigen CD69 | Kd | = | 3.2 | nM | 8.49 | Binding affinity to human CD69 receptor expressed in Escherichia coli by equilib... | 20433142 |
| Early activation antigen CD69 | Kd | = | 3.4 | nM | 8.47 | Binding affinity to human dimeric CD69 receptor expressed in Escherichia coli by... | 20433142 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20433142 | 10.1021/jm100055b | Early activation antigen CD69 | 10 |
| 20433142 | 10.1021/jm100055b | Killer cell lectin-like receptor subfamily B member 1A | 1 |
Data from ChEMBL 36 via Core Engine