Compound Detail
CHEMBL58763
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NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL58763 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | ZRVZOBGMZWVJOS-VMXHOPILSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
715.8
MW (Da)
-6.27
ALogP
12
HBA
12
HBD
377.1
PSA (Ų)
0.03
QED
3
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 6.68 | 6.4533 | 210.0 | 3 |
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 210.0 | nM | 6.68 | Inhibitory activity against vitronectin receptor (alpha V beta 3) | 11384239 |
| Integrin alpha-V/beta-3 | IC50 | = | 210.0 | nM | 6.68 | Inhibition of Vitronectin receptor (alpha V beta 3) binding to fibrinogen | 10447947 |
| Integrin alpha-V/beta-3 | IC50 | = | 1000.0 | nM | 6.0 | Inhibitory activity against vitronectin receptor (alpha V beta 3) | 11384239 |
| Integrin alpha-IIb/beta-3 | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of alpha IIb beta-3 integrin binding to fibrinogen | 10447947 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11384239 | 10.1021/jm0004953 | Integrin alpha-V/beta-3 | 2 |
| 11384239 | 10.1021/jm0004953 | Integrin alpha-IIb/beta-3 | 1 |
| 11384239 | 10.1021/jm0004953 | Integrin alpha-V/beta-3 and alpha-IIb/beta 3 | 1 |
| 10447947 | 10.1021/jm970832g | Integrin alpha-V/beta-3 | 1 |
| 10447947 | 10.1021/jm970832g | Integrin alpha-IIb/beta-3 | 1 |
Data from ChEMBL 36 via Core Engine