Compound Detail
CHEMBL569442
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N#Cc1cccc(S(=O)(=O)N2C[C@H](N(CC(F)(F)F)C3CCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL569442 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTHRYJJUORFXHX-UIUQJESISA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
767.6
MW (Da)
4.87
ALogP
8
HBA
3
HBD
172.8
PSA (Ų)
0.23
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 CHEMBL1907599 | IC50 | 10.7 | 8.77 | 0.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 | IC50 | = | 0.02 | nM | 10.7 | Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with... | 19713111 |
| Integrin alpha-4/beta-1 | IC50 | = | 3.1 | nM | 8.51 | Inhibition of VLA4 in human whole blood | 19713111 |
| Integrin alpha-4/beta-1 | IC50 | = | 80.0 | nM | 7.1 | Receptor occupancy of VLA4 in whole blood washed with buffer containing non acti... | 19713111 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19713111 | 10.1016/j.bmcl.2009.07.111 | Integrin alpha-4/beta-1 | 3 |
Data from ChEMBL 36 via Core Engine