Compound Detail
CHEMBL2153642
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COC(=O)c1ccc(COC(=O)N[C@@H](CCC(=O)N2CCN(c3cccc(NC4=NCCCN4)c3)CC2)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL2153642 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUFKABYHWCRYRX-DEOSSOPVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
580.6
MW (Da)
2.04
ALogP
10
HBA
4
HBD
161.9
PSA (Ų)
0.31
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 2.3 | nM | 8.64 | Displacement of [125I]echistatin from integrin alpha5beta3 after 3 hrs by gamma ... | 22959246 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22959246 | 10.1016/j.bmcl.2012.07.061 | Integrin alpha-V/beta-3 | 1 |
Data from ChEMBL 36 via Core Engine