Compound Detail
CHEMBL337229
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CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@H](COC1OC(C)C(O)C(O)C1O)C(=O)N[C@@H](CCC(=O)OC)C(=O)NC
Basic Information
| ChEMBL ID | CHEMBL337229 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZYMKLFOYJECDC-MVTHNEGNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
842.2
MW (Da)
7.30
ALogP
10
HBA
6
HBD
192.8
PSA (Ų)
0.03
QED
3
Ro5 Violations
37
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P-selectin CHEMBL5378 | IC50 | 4.43 | 4.43 | 37000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P-selectin | IC50 | = | 37000.0 | nM | 4.43 | Inhibition of Selectin P binding | 9784103 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9784103 | 10.1021/jm980267x | E-selectin | 1 |
| 9784103 | 10.1021/jm980267x | P-selectin | 1 |
| 9784103 | 10.1021/jm980267x | L-selectin | 1 |
Data from ChEMBL 36 via Core Engine