Compound Detail
CHEMBL65395
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCCCCCCc1ccc(NC(=O)/C=C/c2ccc(-c3[nH]cnc3-c3ccc(/C=C/C(=O)O)cc3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL65395 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPJNRCKPEXNFHZ-HOFJZWJUSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
533.7
MW (Da)
8.01
ALogP
3
HBA
3
HBD
95.1
PSA (Ų)
0.12
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P-selectin CHEMBL5378 | IC50 | 4.8 | 4.58 | 16000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P-selectin | IC50 | = | 16000.0 | nM | 4.8 | Inhibitory activity against P-selectin using ELISA-based assay | 11405647 |
| P-selectin | IC50 | = | 44000.0 | nM | 4.36 | 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