Compound Detail
CHEMBL4443665
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CC1=CC(C)=[N+]2C1=Cc1ccc(CCC(=O)NCCCCCC(=O)NCCCC[C@H]3C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N4CCC[C@@H]4C(=O)N3C)n1[B-]2(F)F
Basic Information
| ChEMBL ID | CHEMBL4443665 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLVNILLAZOYHHS-YWGWMTAPSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
1238.3
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-8 CHEMBL3430892 | IC50 | 10.22 | 10.22 | 0.1 | 1 |
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| Integrin alpha-V/beta-6 CHEMBL2111416 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| Integrin alpha-5/beta-1 CHEMBL2095226 | IC50 | 6.16 | 6.16 | 689.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-8 | IC50 | = | 0.06 | nM | 10.22 | Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by s... | 30657681 |
| Integrin alpha-V/beta-3 | IC50 | = | 43.0 | nM | 7.37 | Inhibition of human vitronectin binding to human integrin alphavbeta3 receptor a... | 30657681 |
| Integrin alpha-V/beta-6 | IC50 | = | 47.0 | nM | 7.33 | Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by s... | 30657681 |
| Integrin alpha-5/beta-1 | IC50 | = | 689.0 | nM | 6.16 | Inhibition of human fibronectin binding to human integrin alpha5beta1 receptor a... | 30657681 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30657681 | 10.1021/acs.jmedchem.8b01588 | Integrin alpha-V/beta-8 | 9 |
| 30657681 | 10.1021/acs.jmedchem.8b01588 | Integrin alpha-V/beta-3 | 1 |
| 30657681 | 10.1021/acs.jmedchem.8b01588 | Integrin alpha-V/beta-5 | 1 |
| 30657681 | 10.1021/acs.jmedchem.8b01588 | Integrin alpha-5/beta-1 | 1 |
| 30657681 | 10.1021/acs.jmedchem.8b01588 | Integrin alpha-V/beta-6 | 1 |
| 30657681 | 10.1021/acs.jmedchem.8b01588 | Integrin alpha-IIb/beta-3 | 1 |
Data from ChEMBL 36 via Core Engine