Compound Detail
CHEMBL4780301
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CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4780301 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FLTIMXZSLYRKOV-MLBYUUQRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
1046.2
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-6 CHEMBL2111416 | IC50 | 9.59 | 9.59 | 0.3 | 1 |
| Integrin alpha-V/beta-8 CHEMBL3430892 | IC50 | 7.63 | 7.63 | 23.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-6 | IC50 | = | 0.26 | nM | 9.59 | Binding affinity to human integrin alphaVbeta6 incubated for 1 hr by ELISA based... | 33356253 |
| Integrin alpha-V/beta-8 | IC50 | = | 23.6 | nM | 7.63 | Binding affinity to human integrin alphaVbeta8 incubated for 1 hr by ELISA based... | 33356253 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33356253 | 10.1021/acs.jmedchem.0c01536 | Integrin alpha-V/beta-6 | 1 |
| 33356253 | 10.1021/acs.jmedchem.0c01536 | Integrin alpha-V/beta-8 | 1 |
| 33356253 | 10.1021/acs.jmedchem.0c01536 | Integrin alpha-IIb/beta-3 | 1 |
Data from ChEMBL 36 via Core Engine