Compound Detail
CHEMBL432215
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O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL432215 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BRZKFEHVZLVFIJ-ZEQRLZLVSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
547.5
MW (Da)
4.63
ALogP
4
HBA
2
HBD
103.8
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 CHEMBL1907599 | IC50 | 9.2 | 9.195 | 0.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 | IC50 | = | 0.63 | nM | 9.2 | Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]V... | 11591507 |
| Integrin alpha-4/beta-1 | IC50 | = | 0.65 | nM | 9.19 | Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand. | 11844689 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11844689 | 10.1016/s0960-894x(01)00821-6 | Integrin alpha-4/beta-1 | 1 |
| 11591507 | 10.1016/s0960-894x(01)00544-3 | Integrin alpha-4/beta-1 | 1 |
Data from ChEMBL 36 via Core Engine