Compound Detail
CHEMBL170110
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Basic Information
| ChEMBL ID | CHEMBL170110 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CDSKYCWTQPDDMJ-ODLFYWEKSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
477.7
MW (Da)
5.48
ALogP
4
HBA
2
HBD
88.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 CHEMBL1907599 | IC50 | 6.66 | 5.905 | 220.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 | IC50 | = | 220.0 | nM | 6.66 | Inhibition of VLA-4 to VCAM-1 binding | 12617895 |
| Integrin alpha-4/beta-1 | IC50 | = | 7100.0 | nM | 5.15 | Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay | 12617895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12617895 | 10.1016/s0960-894x(03)00019-2 | Integrin alpha-4/beta-1 | 2 |
| 12617895 | 10.1016/s0960-894x(03)00019-2 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine