Compound Detail
CHEMBL4797755
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Basic Information
| ChEMBL ID | CHEMBL4797755 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNJSILFLYVIFJS-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4804104 |
| Active Moiety | CHEMBL4804104 |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
348.4
MW (Da)
0.26
ALogP
5
HBA
4
HBD
141.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.17
IC50 2 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-5/beta-1 CHEMBL2095226 | IC50 | 8.26 | 8.26 | 5.5 | 1 |
| Integrin alpha-5/beta-1 CHEMBL2095226 | EC50 | 8.17 | 8.17 | 6.7 | 1 |
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | EC50 | 5.81 | 5.81 | 1563.0 | 1 |
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 5.81 | 5.81 | 1563.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-5/beta-1 | IC50 | = | 5.5 | nM | 8.26 | Inhibition of fibronectin binding to alpha5beta1 isolated from human K562 cells ... | 27726366 |
| Integrin alpha-5/beta-1 | EC50 | = | 6.7 | nM | 8.17 | Agonist activity at alpha5beta1 in human K562 cells assessed as increase in cell... | 27726366 |
| Integrin alpha-IIb/beta-3 | EC50 | = | 1563.0 | nM | 5.81 | Agonist activity at alpha2bbeta3 in human HEL cells assessed as increase in cell... | 27726366 |
| Integrin alpha-IIb/beta-3 | IC50 | = | 1563.0 | nM | 5.81 | Antagonist activity at alpha2bbeta3 in human HEL cells assessed as reduction in ... | 27726366 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27726366 | 10.1021/acs.jmedchem.6b00576 | Integrin alpha-5/beta-1 | 5 |
| 27726366 | 10.1021/acs.jmedchem.6b00576 | Integrin alpha-IIb/beta-3 | 4 |
| 27726366 | 10.1021/acs.jmedchem.6b00576 | Integrin alpha-4/beta-1 | 4 |
| 27726366 | 10.1021/acs.jmedchem.6b00576 | Integrin alpha-V/beta-3 | 3 |
| 27726366 | 10.1021/acs.jmedchem.6b00576 | Integrin alpha-V/beta-5 | 3 |
| 27726366 | 10.1021/acs.jmedchem.6b00576 | Integrin alpha-V/beta-6 | 3 |
| 27726366 | 10.1021/acs.jmedchem.6b00576 | Integrin alpha-L/beta-2 (LFA-1) | 2 |
| 27726366 | 10.1021/acs.jmedchem.6b00576 | SK-MEL-24 | 1 |
| 27726366 | 10.1021/acs.jmedchem.6b00576 | MCF7 | 1 |
| 27726366 | 10.1021/acs.jmedchem.6b00576 | HT-29 | 1 |
| 27726366 | 10.1021/acs.jmedchem.6b00576 | K562 | 1 |
| 27726366 | 10.1021/acs.jmedchem.6b00576 | HEL | 1 |
Data from ChEMBL 36 via Core Engine