Compound Detail
CHEMBL77623
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COc1cccc(OC)c1-c1ccc(C[C@H](OC(=O)[C@@H]2CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL77623 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OJWDFZSPLVZDIH-URXFXBBRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
594.5
MW (Da)
4.68
ALogP
7
HBA
1
HBD
119.4
PSA (Ų)
0.34
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Integrin alpha-4/beta-7 CHEMBL2095184 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 15.0 | nM | 7.82 | Inhibitory activity of compound against very late antigen 4 using VCAM-Ig ligand | 15081033 |
| Integrin alpha-4/beta-7 | IC50 | = | 3000.0 | nM | 5.52 | Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig li... | 15081033 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15081033 | 10.1016/j.bmcl.2004.01.100 | Unchecked | 1 |
| 15081033 | 10.1016/j.bmcl.2004.01.100 | Integrin alpha-4/beta-7 | 1 |
Data from ChEMBL 36 via Core Engine