Compound Detail
CHEMBL2153643
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CCc1c2c(nc3ccc(OC(=O)N4CCN(C(=O)c5ccc(COC(=O)N[C@@H](CCC(=O)N6CCN(c7cccc(NC8=NCCCN8)c7)CC6)C(=O)O)cc5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.Cl
Basic Information
| ChEMBL ID | CHEMBL2153643 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXZRTHPAGCKCPT-MKWNYIIPSA-N |
| Parent Compound | CHEMBL2221139 |
| Active Moiety | CHEMBL2221139 |
4
Targets
6
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
1053.1
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 8.89 | 7.79 | 1.3 | 3 |
| A2780 CHEMBL614004 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 13.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-5 | IC50 | = | 1.0 | nM | 9.0 | Displacement of [125I]echistatin from integrin alpha5beta5 after 3 hrs by gamma ... | 22959246 |
| Integrin alpha-V/beta-3 | IC50 | = | 1.3 | nM | 8.89 | Displacement of [125I]echistatin from integrin alpha5beta3 after 3 hrs by gamma ... | 22959246 |
| A2780 | IC50 | = | 33.0 | nM | 7.48 | Cytotoxicity against human A2780 cells overexpressing alpha5beta3 integrin asses... | 22959246 |
| Integrin alpha-V/beta-3 | IC50 | = | 37.0 | nM | 7.43 | Inhibition of vitronectin binding to human alphaVbeta3 integrin expressed in PC3... | 22959246 |
| Integrin alpha-V/beta-3 | IC50 | = | 89.0 | nM | 7.05 | Inhibition of vitronectin binding to human alphaVbeta3 integrin over expressed i... | 22959246 |
| PC-3 | IC50 | = | 3400.0 | nM | 5.47 | Cytotoxicity against human PC3 cells expressing alpha5beta3 integrin assessed as... | 22959246 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22959246 | 10.1016/j.bmcl.2012.07.061 | PC-3 | 4 |
| 22959246 | 10.1016/j.bmcl.2012.07.061 | Mus musculus | 4 |
| 22959246 | 10.1016/j.bmcl.2012.07.061 | Integrin alpha-V/beta-3 | 3 |
| 22959246 | 10.1016/j.bmcl.2012.07.061 | Plasma | 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 |
| 22959246 | 10.1016/j.bmcl.2012.07.061 | A498 | 1 |
Data from ChEMBL 36 via Core Engine