Compound Detail
CHEMBL2153645
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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC(=O)N3CCN(C(=O)c4ccc(COC(=O)N[C@@H](CCC(=O)N5CCN(c6cccc(NC7=NCCCN7)c6)CC5)C(=O)O)cc4)CC3)cc1c2/C=N/OC(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL2153645 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MJIZYHGNHUTXIR-WBRXUAKLSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1124.2
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 9.12 | 9.12 | 0.8 | 1 |
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 8.32 | 7.1267 | 4.8 | 3 |
| A2780 CHEMBL614004 | IC50 | 7.17 | 7.17 | 67.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-5 | IC50 | = | 0.76 | nM | 9.12 | Displacement of [125I]echistatin from integrin alpha5beta5 after 3 hrs by gamma ... | 22959246 |
| Integrin alpha-V/beta-3 | IC50 | = | 4.83 | nM | 8.32 | Displacement of [125I]echistatin from integrin alpha5beta3 after 3 hrs by gamma ... | 22959246 |
| A2780 | IC50 | = | 67.0 | nM | 7.17 | Cytotoxicity against human A2780 cells overexpressing alpha5beta3 integrin asses... | 22959246 |
| Integrin alpha-V/beta-3 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of vitronectin binding to human alphaVbeta3 integrin expressed in PC3... | 22959246 |
| Integrin alpha-V/beta-3 | IC50 | = | 670.0 | nM | 6.17 | 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 | PC-3 | 1 |
| 22959246 | 10.1016/j.bmcl.2012.07.061 | A2780 | 1 |
| 22959246 | 10.1016/j.bmcl.2012.07.061 | Integrin alpha-V/beta-5 | 1 |
Data from ChEMBL 36 via Core Engine