Compound Detail
CHEMBL309823
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COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL309823 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QYLJBVNSXNPXCO-DWACAAAGSA-N |
3
Targets
7
Activities
1
Assay Types
7
PK Parameters
9
Publications
0
Known Names
Molecular Properties
607.5
MW (Da)
4.64
ALogP
6
HBA
2
HBD
122.2
PSA (Ų)
0.34
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 10.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 CHEMBL1907599 | IC50 | 10.15 | 9.9567 | 0.1 | 3 |
| Unchecked CHEMBL612545 | IC50 | 10.15 | 10.15 | 0.1 | 1 |
| Integrin alpha-4/beta-7 CHEMBL2095184 | IC50 | 7.85 | 7.85 | 14.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 110.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 97.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 100.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 9.0 | % | Rattus norvegicus |
| F | 9.0 | % | Rattus norvegicus |
| F | 9.0 | % | Rattus norvegicus |
| T1/2 | 1.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.07 | nM | 10.15 | Inhibitory activity of compound against very late antigen 4 using VCAM-Ig ligand | 15081033 |
| Integrin alpha-4/beta-1 | IC50 | = | 0.07 | nM | 10.15 | Inhibition of Mn2+ activated state of very late antigen 4 (VLA-4) | 15081035 |
| Integrin alpha-4/beta-1 | IC50 | = | 0.07 | nM | 10.15 | Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]V... | 11591507 |
| Integrin alpha-4/beta-1 | IC50 | = | 0.27 | nM | 9.57 | Inhibition of [Ca2+]/Mg2+ unactivated state of very late antigen 4 (VLA-4) | 15081035 |
| Integrin alpha-4/beta-7 | IC50 | = | 14.0 | nM | 7.85 | Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig li... | 15081033 |
| Integrin alpha-4/beta-7 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of Mn2+ activated state of alpha4-beta7 integrin | 15081035 |
| Integrin alpha-4/beta-7 | IC50 | = | 14.2 | nM | 7.85 | Inhibition of [125I]MAdCAM-Ig binding to alpha4-beta7 integrin of human RPMI-886... | 11591507 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11591507 | 10.1016/s0960-894x(01)00544-3 | Rattus norvegicus | 4 |
| 15081035 | 10.1016/j.bmcl.2004.01.098 | Integrin alpha-4/beta-1 | 2 |
| 15081035 | 10.1016/j.bmcl.2004.01.098 | Rattus norvegicus | 2 |
| 15081033 | 10.1016/j.bmcl.2004.01.100 | Unchecked | 1 |
| 15081033 | 10.1016/j.bmcl.2004.01.100 | Integrin alpha-4/beta-7 | 1 |
| 15081033 | 10.1016/j.bmcl.2004.01.100 | Rattus norvegicus | 1 |
| 15081035 | 10.1016/j.bmcl.2004.01.098 | Integrin alpha-4/beta-7 | 1 |
| 11591507 | 10.1016/s0960-894x(01)00544-3 | Integrin alpha-4/beta-1 | 1 |
| 11591507 | 10.1016/s0960-894x(01)00544-3 | Integrin alpha-4/beta-7 | 1 |
Data from ChEMBL 36 via Core Engine