Compound Detail
CHEMBL335065
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CCCCCCCCCCCC(CCCCCCCCCCC)C(=O)N[C@H](COC1OC(C)C(O)C(O)C1O)C(=O)NC(CCC(=O)O)C(=O)NC
Basic Information
| ChEMBL ID | CHEMBL335065 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GFDMQHXPBJZJBM-UTNIOZLDSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
744.0
MW (Da)
4.87
ALogP
9
HBA
7
HBD
203.8
PSA (Ų)
0.05
QED
2
Ro5 Violations
31
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L-selectin CHEMBL3161 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| P-selectin CHEMBL5378 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L-selectin | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of Selectin L binding | 9784103 |
| P-selectin | IC50 | = | 15000.0 | nM | 4.82 | 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