Compound Detail
CHEMBL219051
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COc1ccc(C(CC(=O)O)NC(=O)c2cc(C(=O)Nc3ccc4c(c3)CNCC4)cc([N+](=O)[O-])c2)cc1
Basic Information
| ChEMBL ID | CHEMBL219051 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FWTBEVQUAGZEME-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
518.5
MW (Da)
3.45
ALogP
7
HBA
4
HBD
159.9
PSA (Ų)
0.25
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-2/beta-3 CHEMBL2111461 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Plasma CHEMBL613652 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-2/beta-3 | IC50 | = | 5.0 | nM | 8.3 | Displacement of FITC-Fg from integrin alpha2beta3 receptor expressed in human ac... | 16919941 |
| Plasma | IC50 | = | 450.0 | nM | 6.35 | Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma by ... | 16919941 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16919941 | 10.1016/j.bmcl.2006.07.090 | Integrin alpha-2/beta-3 | 1 |
| 16919941 | 10.1016/j.bmcl.2006.07.090 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine