Compound Detail
CHEMBL91053
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COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)cc1OC
Basic Information
| ChEMBL ID | CHEMBL91053 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMVWESVPNZPORP-SVBPBHIXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
574.7
MW (Da)
3.78
ALogP
6
HBA
2
HBD
122.2
PSA (Ų)
0.31
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 CHEMBL1907599 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 | IC50 | = | 7.0 | nM | 8.15 | Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]V... | 11591507 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11591507 | 10.1016/s0960-894x(01)00544-3 | Integrin alpha-4/beta-1 | 1 |
Data from ChEMBL 36 via Core Engine