Compound Detail
CHEMBL296804
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O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1)c1c(Cl)cncc1Cl
Basic Information
| ChEMBL ID | CHEMBL296804 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GLJNHEQKGADNBQ-VXKWHMMOSA-N |
2
Targets
6
Activities
1
Assay Types
6
PK Parameters
4
Publications
0
Known Names
Molecular Properties
660.4
MW (Da)
4.91
ALogP
6
HBA
3
HBD
145.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 10.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 CHEMBL1907599 | IC50 | 10.52 | 10.205 | 0.0 | 4 |
| Integrin alpha-4 CHEMBL278 | IC50 | 10.15 | 9.485 | 0.1 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 449.04 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 38.2 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 3.14 | nM | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| T1/2 | 0.72 | hr | Rattus norvegicus |
| Vd | 0.57 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 | IC50 | = | 0.03 | nM | 10.52 | Inhibition of VLA-4 receptor of Jurkat cells in BURJ assay | 16039122 |
| Integrin alpha-4/beta-1 | IC50 | = | 0.07 | nM | 10.15 | Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of ... | 12749892 |
| Integrin alpha-4/beta-1 | IC50 | = | 0.07 | nM | 10.15 | Inhibition of VLA-4 binding in Jurkat cells in the presence of Mg2+ | 12749892 |
| Integrin alpha-4 | IC50 | = | 0.07 | nM | 10.15 | Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)... | 19441819 |
| Integrin alpha-4/beta-1 | IC50 | = | 0.1 | nM | 10.0 | Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of ... | 12749892 |
| Integrin alpha-4 | IC50 | = | 1.5 | nM | 8.82 | Displacement of [125I]-(S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-iodophenylsulfonyl)... | 19441819 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16039122 | 10.1016/j.bmcl.2005.06.034 | ADMET | 6 |
| 12749892 | 10.1016/s0960-894x(03)00308-1 | Integrin alpha-4/beta-1 | 4 |
| 19441819 | 10.1021/jm900257b | Integrin alpha-4 | 3 |
| 16039122 | 10.1016/j.bmcl.2005.06.034 | Integrin alpha-4/beta-1 | 2 |
Data from ChEMBL 36 via Core Engine