Compound Detail
CHEMBL506044
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N#Cc1cccc(S(=O)(=O)N2C[C@H](NC3CCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL506044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USYYNLPEWBGIMJ-ICTDUYRTSA-N |
1
Targets
2
Activities
1
Assay Types
6
PK Parameters
7
Publications
0
Known Names
Molecular Properties
685.6
MW (Da)
3.60
ALogP
8
HBA
4
HBD
181.6
PSA (Ų)
0.23
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 CHEMBL1907599 | IC50 | 9.82 | 8.505 | 0.1 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 65.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 29.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 33.0 | mL.min-1.kg-1 | Macaca mulatta |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 0.5 | hr | Canis lupus familiaris |
| T1/2 | 1.1 | hr | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 | IC50 | = | 0.15 | nM | 9.82 | Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with... | 19713111 |
| Integrin alpha-4/beta-1 | IC50 | = | 64.0 | nM | 7.19 | Receptor occupancy of VLA4 in whole blood washed with buffer containing non acti... | 19713111 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19441819 | 10.1021/jm900257b | Rattus norvegicus | 4 |
| 19441819 | 10.1021/jm900257b | Canis familiaris | 4 |
| 19441819 | 10.1021/jm900257b | Rhesus monkey | 4 |
| 19441819 | 10.1021/jm900257b | Unchecked | 3 |
| 19713111 | 10.1016/j.bmcl.2009.07.111 | Integrin alpha-4/beta-1 | 3 |
| 19441819 | 10.1021/jm900257b | Integrin alpha-4 | 2 |
| 19441819 | 10.1021/jm900257b | Liver microsomes | 2 |
Data from ChEMBL 36 via Core Engine