Compound Detail
CHEMBL268056
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Basic Information
| ChEMBL ID | CHEMBL268056 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNWMBEFZMNRHEI-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
482.4
MW (Da)
3.83
ALogP
5
HBA
5
HBD
132.4
PSA (Ų)
0.26
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-6 CHEMBL2111416 | IC50 | 8.77 | 7.645 | 1.7 | 2 |
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 7.19 | 6.055 | 64.0 | 2 |
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 5.6 | 5.45 | 2500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-6 | IC50 | = | 1.7 | nM | 8.77 | Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin | 11855984 |
| Integrin alpha-V/beta-3 | IC50 | = | 64.0 | nM | 7.19 | Inhibition of vitronectin binding to recombinant human alphaV-beta3 integrin | 11855984 |
| Integrin alpha-V/beta-6 | IC50 | = | 300.0 | nM | 6.52 | Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronec... | 11855984 |
| Integrin alpha-V/beta-5 | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of vitronectin binding to recombinant human alphaV-beta5 integrin | 11855984 |
| Integrin alpha-V/beta-5 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of integrin alpha-v/beta-5 mediated UCLAP-3 cell adhesion on vitronec... | 11855984 |
| Integrin alpha-V/beta-3 | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of integrin alpha-v/beta-3 mediated M21 cell adhesion to vitronectin ... | 11855984 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11855984 | 10.1021/jm0102598 | Integrin alpha-V/beta-6 | 2 |
| 11855984 | 10.1021/jm0102598 | Integrin alpha-V/beta-5 | 2 |
| 11855984 | 10.1021/jm0102598 | Integrin alpha-V/beta-3 | 2 |
| 11855984 | 10.1021/jm0102598 | Integrin alpha-IIb/beta-3 | 1 |
Data from ChEMBL 36 via Core Engine