Compound Detail
CHEMBL2332367
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N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
Basic Information
| ChEMBL ID | CHEMBL2332367 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | NVHPXYIRNJFKTE-HAGHYFMRSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
603.7
MW (Da)
-2.83
ALogP
8
HBA
10
HBD
270.7
PSA (Ų)
0.07
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| Integrin alpha-V/beta-6 CHEMBL2111416 | IC50 | 7.17 | 7.17 | 68.0 | 1 |
| Integrin alpha-5/beta-1 CHEMBL2095226 | IC50 | 6.88 | 6.88 | 133.0 | 1 |
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 6.51 | 5.515 | 310.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 2.6 | nM | 8.59 | Inhibition of vitronectin binding to Integrin alphaVbeta3 receptor (unknown orig... | 23362923 |
| Integrin alpha-V/beta-6 | IC50 | = | 68.0 | nM | 7.17 | Inhibition of latency-associated peptide binding to Integrin alphaVbeta6 recepto... | 23362923 |
| Integrin alpha-5/beta-1 | IC50 | = | 133.0 | nM | 6.88 | Inhibition of fibronectin binding to human Integrin alpha5beta1 receptor by comp... | 23362923 |
| Integrin alpha-V/beta-5 | IC50 | = | 310.0 | nM | 6.51 | Inhibition of vitronectin binding to Integrin alphaVbeta5 receptor (unknown orig... | 23362923 |
| Integrin alpha-V/beta-5 | IC50 | = | 30000.0 | nM | 4.52 | Binding affinity to alphaVbeta5 receptor (unknown origin) | 25721024 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 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 |
| 23362923 | 10.1021/jm301221x | Integrin alpha-V/beta-3 | 1 |
| 23362923 | 10.1021/jm301221x | Integrin alpha-5/beta-1 | 1 |
| 25721024 | 10.1016/j.ejmech.2015.02.017 | Integrin alpha-V/beta-5 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine