Compound Detail
CHEMBL2071603
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CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCC(=O)NCCCC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC3=O)c3ccc4ccccc4c3C2(C)C)=[N+](CCC(=O)NCCCC[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)c2ccc3ccccc3c21.[Br-]
Basic Information
| ChEMBL ID | CHEMBL2071603 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBBLSBVDQYNXCW-ULSIHAOVSA-N |
| Parent Compound | CHEMBL2078769 |
| Active Moiety | CHEMBL2078769 |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
1797.1
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.55
Ki 1 meas. best 10.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | Ki | 10.37 | 10.37 | 0.0 | 1 |
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 9.55 | 9.55 | 0.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | Ki | = | 0.043 | nM | 10.37 | Displacement of [125I]-c(RGDyK) from human integrin alphavbeta3 after 16 hrs by ... | 22871580 |
| Integrin alpha-V/beta-3 | IC50 | = | 0.281 | nM | 9.55 | Displacement of [125I]-c(RGDyK) from human integrin alphavbeta3 after 16 hrs by ... | 22871580 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22871580 | 10.1016/j.bmcl.2012.07.044 | Integrin alpha-V/beta-3 | 6 |
| 22871580 | 10.1016/j.bmcl.2012.07.044 | Mus musculus | 3 |
| 22871580 | 10.1016/j.bmcl.2012.07.044 | Liver | 2 |
| 22871580 | 10.1016/j.bmcl.2012.07.044 | Kidney | 2 |
| 22871580 | 10.1016/j.bmcl.2012.07.044 | Heart | 1 |
| 22871580 | 10.1016/j.bmcl.2012.07.044 | Blood | 1 |
| 22871580 | 10.1016/j.bmcl.2012.07.044 | Muscle | 1 |
| 22871580 | 10.1016/j.bmcl.2012.07.044 | Spleen | 1 |
| 22871580 | 10.1016/j.bmcl.2012.07.044 | Brain | 1 |
| 22871580 | 10.1016/j.bmcl.2012.07.044 | Pancreas | 1 |
| 22871580 | 10.1016/j.bmcl.2012.07.044 | Skin | 1 |
Data from ChEMBL 36 via Core Engine