Compound Detail
CHEMBL4454796
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Basic Information
| ChEMBL ID | CHEMBL4454796 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUQFEHKORVQEQE-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
208.2
MW (Da)
1.20
ALogP
2
HBA
3
HBD
78.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.07
IC50 2 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| Integrin alpha-V/beta-3 CHEMBL1907598 | EC50 | 7.07 | 6.795 | 84.8 | 2 |
| Integrin alpha-5/beta-1 CHEMBL2095226 | IC50 | 5.45 | 5.45 | 3512.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 3.4 | nM | 8.47 | Binding affinity to alphaVbeta3 integrin receptor (unknown origin) incubated fro... | 31670514 |
| Integrin alpha-V/beta-3 | EC50 | = | 84.8 | nM | 7.07 | Agonist activity at alphaVbeta3 integrin receptor in human SK-MEL-24 cells asses... | 31670514 |
| Integrin alpha-V/beta-3 | EC50 | = | 299.0 | nM | 6.52 | Agonist activity at alphaVbeta3 integrin receptor in human Saos-2 cells assessed... | 31670514 |
| Integrin alpha-5/beta-1 | IC50 | = | 3512.0 | nM | 5.45 | Antagonist activity at alpha5beta1 integrin receptor in human K562 cells assesse... | 31670514 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31670514 | 10.1021/acs.jmedchem.9b01000 | Integrin alpha-V/beta-3 | 8 |
| 31670514 | 10.1021/acs.jmedchem.9b01000 | Integrin alpha-5/beta-1 | 2 |
| 31670514 | 10.1021/acs.jmedchem.9b01000 | Integrin alpha-4/beta-1 | 2 |
| 31670514 | 10.1021/acs.jmedchem.9b01000 | Mitogen-activated protein kinase; ERK1/ERK2 | 1 |
Data from ChEMBL 36 via Core Engine