Compound Detail
CHEMBL4085518
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CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
Basic Information
| ChEMBL ID | CHEMBL4085518 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTPJHCLEDMTCQA-NMYCIVIXSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1544.6
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3/alpha-V/beta-5 CHEMBL4106150 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3/alpha-V/beta-5 | IC50 | = | 4000.0 | nM | 5.4 | Antagonist activity at integrin alphaVbeta3alphaVbeta5 (unknown origin) expresse... | 28351594 |
| Integrin alpha-V/beta-3 | IC50 | = | 33000.0 | nM | 4.48 | Antagonist activity at integrin alphaVbeta3 (unknown origin) expressed in HEK293... | 28351594 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28351594 | 10.1016/j.bmcl.2017.03.035 | Unchecked | 2 |
| 28351594 | 10.1016/j.bmcl.2017.03.035 | Integrin alpha-V/beta-3 | 1 |
| 28351594 | 10.1016/j.bmcl.2017.03.035 | Integrin alpha-V/beta-3/alpha-V/beta-5 | 1 |
| 28351594 | 10.1016/j.bmcl.2017.03.035 | Integrin alpha-V/beta-5 | 1 |
Data from ChEMBL 36 via Core Engine