Compound Detail
CHEMBL569444
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N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCC(F)(F)CC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL569444 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FZMHKLISSNPJKF-ICTDUYRTSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
735.6
MW (Da)
4.19
ALogP
8
HBA
3
HBD
172.8
PSA (Ų)
0.28
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 CHEMBL1907599 | IC50 | 9.66 | 8.545 | 0.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 | IC50 | = | 0.22 | nM | 9.66 | Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with... | 19713111 |
| Integrin alpha-4/beta-1 | IC50 | = | 37.0 | nM | 7.43 | 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 | 2 |
Data from ChEMBL 36 via Core Engine