Compound Detail
CHEMBL4442651
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Basic Information
| ChEMBL ID | CHEMBL4442651 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UEDXMRKTOKTYSH-NSHDSACASA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
248.3
MW (Da)
2.08
ALogP
2
HBA
2
HBD
69.6
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.0
IC50 2 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 CHEMBL1907599 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
| Integrin alpha-4/beta-1 CHEMBL1907599 | IC50 | 7.72 | 7.72 | 18.9 | 1 |
| Integrin alpha-5/beta-1 CHEMBL2095226 | IC50 | 6.87 | 6.87 | 136.0 | 1 |
| Integrin alpha-5/beta-1 CHEMBL2095226 | EC50 | 6.85 | 6.85 | 140.0 | 1 |
| Integrin alpha-V/beta-3 CHEMBL1907598 | EC50 | 5.54 | 5.54 | 2880.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 | EC50 | = | 10.0 | nM | 8.0 | Agonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells ass... | 31670514 |
| Integrin alpha-4/beta-1 | IC50 | = | 18.9 | nM | 7.72 | Binding affinity to alpha4beta1 integrin receptor (unknown origin) incubated for... | 31670514 |
| Integrin alpha-5/beta-1 | IC50 | = | 136.0 | nM | 6.87 | Binding affinity to alpha5beta1 integrin receptor (unknown origin) incubated fro... | 31670514 |
| Integrin alpha-5/beta-1 | EC50 | = | 140.0 | nM | 6.85 | Agonist activity at alpha5beta1 integrin receptor in human K562 cells assessed a... | 31670514 |
| Integrin alpha-V/beta-3 | EC50 | = | 2880.0 | nM | 5.54 | Agonist activity at alphaVbeta3 integrin receptor in human SK-MEL-24 cells asses... | 31670514 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31670514 | 10.1021/acs.jmedchem.9b01000 | Integrin alpha-4/beta-1 | 4 |
| 31670514 | 10.1021/acs.jmedchem.9b01000 | Integrin alpha-5/beta-1 | 2 |
| 31670514 | 10.1021/acs.jmedchem.9b01000 | Integrin alpha-V/beta-3 | 2 |
Data from ChEMBL 36 via Core Engine