Compound Detail
CHEMBL2153647
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O=C(N[C@@H](CCC(=O)N1CCN(c2cccc(NC3=NCCCN3)c2)CC1)C(=O)O)OCc1ccc(C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL2153647 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRXQBHPWVQTUKZ-QHCPKHFHSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
566.6
MW (Da)
1.95
ALogP
9
HBA
5
HBD
172.9
PSA (Ų)
0.29
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 10.09 | 8.6867 | 0.1 | 3 |
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 0.082 | nM | 10.09 | Displacement of [125I]echistatin from integrin alpha5beta3 after 3 hrs by gamma ... | 22959246 |
| Integrin alpha-V/beta-5 | IC50 | = | 2.2 | nM | 8.66 | Displacement of [125I]echistatin from integrin alpha5beta5 after 3 hrs by gamma ... | 22959246 |
| Integrin alpha-V/beta-3 | IC50 | = | 6.3 | nM | 8.2 | Inhibition of vitronectin binding to human alphaVbeta3 integrin expressed in PC3... | 22959246 |
| Integrin alpha-V/beta-3 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of vitronectin binding to human alphaVbeta3 integrin over expressed i... | 22959246 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22959246 | 10.1016/j.bmcl.2012.07.061 | Integrin alpha-V/beta-3 | 3 |
| 22959246 | 10.1016/j.bmcl.2012.07.061 | Integrin alpha-V/beta-5 | 1 |
Data from ChEMBL 36 via Core Engine