Compound Detail
CHEMBL56511
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COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL56511 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QODRKUNYZZPWLY-IADCTJSHSA-N |
2
Targets
6
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
621.5
MW (Da)
5.03
ALogP
6
HBA
2
HBD
122.2
PSA (Ų)
0.33
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 CHEMBL1907599 | IC50 | 10.1 | 10.075 | 0.1 | 4 |
| Integrin alpha-4/beta-7 CHEMBL2095184 | IC50 | 8.53 | 8.235 | 3.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 100.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 23.0 | % | Rattus norvegicus |
| F | 23.0 | % | Rattus norvegicus |
| T1/2 | 2.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 | IC50 | = | 0.08 | nM | 10.1 | Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of ... | 12749892 |
| Integrin alpha-4/beta-1 | IC50 | = | 0.08 | nM | 10.1 | Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]V... | 11591507 |
| Integrin alpha-4/beta-1 | IC50 | = | 0.09 | nM | 10.05 | Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of ... | 12749892 |
| Integrin alpha-4/beta-1 | IC50 | = | 0.09 | nM | 10.05 | Inhibition of VLA-4 binding in Jurkat cells in the presence of Mg2+ | 12749892 |
| Integrin alpha-4/beta-7 | IC50 | = | 2.98 | nM | 8.53 | Inhibition of [125I]VCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 ... | 11591507 |
| Integrin alpha-4/beta-7 | IC50 | = | 11.5 | nM | 7.94 | Inhibition of [125I]MAdCAM-Ig binding to alpha4-beta7 integrin of human RPMI-886... | 11591507 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12749892 | 10.1016/s0960-894x(03)00308-1 | Integrin alpha-4/beta-1 | 4 |
| 11591507 | 10.1016/s0960-894x(01)00544-3 | Rattus norvegicus | 4 |
| 11591507 | 10.1016/s0960-894x(01)00544-3 | Integrin alpha-4/beta-7 | 2 |
| 11591507 | 10.1016/s0960-894x(01)00544-3 | Integrin alpha-4/beta-1 | 1 |
Data from ChEMBL 36 via Core Engine