Compound Detail
CHEMBL2153646
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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(OC(=O)N4CCN(C(=O)c5ccc(COC(=O)N[C@@H](CCC(=O)N6CCN(c7cccc(NC8=NCCCN8)c7)CC6)C(=O)O)cc5)CC4)ccc3nc2-1
Basic Information
| ChEMBL ID | CHEMBL2153646 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LTHXCHXVFSNDKJ-POOBUDHQSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1082.2
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 9.14 | 9.14 | 0.7 | 1 |
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 8.3 | 6.8567 | 5.0 | 3 |
| A2780 CHEMBL614004 | IC50 | 6.24 | 6.24 | 570.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-5 | IC50 | = | 0.73 | nM | 9.14 | Displacement of [125I]echistatin from integrin alpha5beta5 after 3 hrs by gamma ... | 22959246 |
| Integrin alpha-V/beta-3 | IC50 | = | 4.97 | nM | 8.3 | Displacement of [125I]echistatin from integrin alpha5beta3 after 3 hrs by gamma ... | 22959246 |
| Integrin alpha-V/beta-3 | IC50 | = | 540.0 | nM | 6.27 | Inhibition of vitronectin binding to human alphaVbeta3 integrin expressed in PC3... | 22959246 |
| A2780 | IC50 | = | 570.0 | nM | 6.24 | Cytotoxicity against human A2780 cells overexpressing alpha5beta3 integrin asses... | 22959246 |
| Integrin alpha-V/beta-3 | IC50 | = | 1000.0 | nM | 6.0 | 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