Compound Detail
CHEMBL305599
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O=C(/C=C/c1ccc(-c2nc(-c3ccc(N4CCCC4)cc3)[nH]c2-c2ccc(C3=NOC(C(=O)O)C3)cc2)cc1)NCCCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL305599 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKTQAYRBHLQOBA-FSJBWODESA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
665.8
MW (Da)
7.35
ALogP
6
HBA
3
HBD
119.9
PSA (Ų)
0.09
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P-selectin CHEMBL5378 | IC50 | 4.47 | 4.385 | 34000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P-selectin | IC50 | = | 34000.0 | nM | 4.47 | Inhibitory activity against P-selectin using ELISA-based assay | 11405647 |
| P-selectin | IC50 | = | 50000.0 | nM | 4.3 | Inhibitory activity against P-selectin using cell-selectin protein assay | 11405647 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11405647 | 10.1021/jm000508c | P-selectin | 3 |
| 11405647 | 10.1021/jm000508c | E-selectin | 1 |
Data from ChEMBL 36 via Core Engine