Compound Detail
CHEMBL2332369
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CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O
Basic Information
| ChEMBL ID | CHEMBL2332369 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | OVWLEYOBFMGNDC-KTTVMVHHSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
1076.2
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-6 CHEMBL2111416 | IC50 | 7.48 | 6.46 | 33.0 | 3 |
| Integrin alpha-V/beta-8 CHEMBL3430892 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-6 | IC50 | = | 33.0 | nM | 7.48 | Inhibition of latency-associated peptide binding to Integrin alphaVbeta6 recepto... | 23362923 |
| Integrin alpha-V/beta-6 | IC50 | = | 33.0 | nM | 7.48 | Inhibition of latency-associated peptide/TGF-beta binding to recombinant human i... | 32094009 |
| Integrin alpha-V/beta-8 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of latency-associated peptide/TGF-beta binding to recombinant human i... | 32094009 |
| Integrin alpha-V/beta-6 | IC50 | = | 38000.0 | nM | 4.42 | Inhibition of human recombinant integrin alphavbeta6 incubated for 1 hr by ELISA... | 33961417 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30657681 | 10.1021/acs.jmedchem.8b01588 | ADMET | 2 |
| 23362923 | 10.1021/jm301221x | Integrin alpha-IIb/beta-3 | 1 |
| 23362923 | 10.1021/jm301221x | Integrin alpha-V/beta-6 | 1 |
| 23362923 | 10.1021/jm301221x | Integrin alpha-V/beta-5 | 1 |
| 32094009 | 10.1016/j.bmcl.2020.127039 | Integrin alpha-V/beta-6 | 1 |
| 32094009 | 10.1016/j.bmcl.2020.127039 | Integrin alpha-V/beta-8 | 1 |
| 33961417 | 10.1021/acs.jmedchem.1c00533 | Integrin alpha-V/beta-6 | 1 |
| 33961417 | 10.1021/acs.jmedchem.1c00533 | Unchecked | 1 |
| 33961417 | 10.1021/acs.jmedchem.1c00533 | Integrin alpha-V/beta-3 | 1 |
| 33961417 | 10.1021/acs.jmedchem.1c00533 | Integrin alpha-5/beta-1 | 1 |
Data from ChEMBL 36 via Core Engine