Compound Detail
CHEMBL590716
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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/NC(=O)COCCOCCOCC(=O)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL590716 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYYKEWBUGLVEQB-OTDHXNBNSA-N |
5
Targets
6
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
1228.3
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 7.93 | 7.93 | 11.7 | 1 |
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 7.22 | 6.195 | 59.9 | 2 |
| A2780 CHEMBL614004 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Integrin alpha-V CHEMBL3660 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 25.0 | hr | - |
| T1/2 | 6.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 11.66 | nM | 7.93 | Displacement of [125I]echistatin from integrin alphaVbeta3 receptor after 3 hrs ... | 19942441 |
| Integrin alpha-V/beta-5 | IC50 | = | 59.9 | nM | 7.22 | Displacement of [125I]echistatin from integrin alphaVbeta5 receptor after 3 hrs ... | 19942441 |
| A2780 | IC50 | = | 90.0 | nM | 7.05 | Cytotoxicity against human A2780 cells after 72 hrs by sulforhodamine B assay | 19942441 |
| PC-3 | IC50 | = | 220.0 | nM | 6.66 | Cytotoxicity against human PC3 cells after 72 hrs by sulforhodamine B assay | 19942441 |
| Integrin alpha-V | IC50 | = | 4800.0 | nM | 5.32 | Inhibition of integrin alphaV receptor-mediated adhesion of human PC3 cells to v... | 19942441 |
| Integrin alpha-V/beta-5 | IC50 | = | 6700.0 | nM | 5.17 | Inhibition of integrin alphaVbeta5 receptor-mediated adhesion of human A2780 cel... | 19942441 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19942441 | 10.1016/j.bmc.2009.11.019 | No relevant target | 2 |
| 19942441 | 10.1016/j.bmc.2009.11.019 | Integrin alpha-V/beta-5 | 2 |
| 19942441 | 10.1016/j.bmc.2009.11.019 | A2780 | 1 |
| 19942441 | 10.1016/j.bmc.2009.11.019 | PC-3 | 1 |
| 19942441 | 10.1016/j.bmc.2009.11.019 | Integrin alpha-V | 1 |
| 19942441 | 10.1016/j.bmc.2009.11.019 | Integrin alpha-V/beta-3 | 1 |
Data from ChEMBL 36 via Core Engine