Compound Detail
CHEMBL414879
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COc1cccc(OC)c1-c1ccc(C[C@@H]2/N=C(/[C@@H]3CCN3S(=O)(=O)c3ccccc3)NCc3nccn3C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL414879 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHQGSLOFLHHOQQ-DQEYMECFSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
585.7
MW (Da)
3.78
ALogP
9
HBA
1
HBD
115.1
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-4/beta-7 CHEMBL2095184 | IC50 | 5.39 | 5.39 | 4090.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 382.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 0.6 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-4/beta-7 | IC50 | = | 4090.0 | nM | 5.39 | 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 | Rattus norvegicus | 2 |
| 15081033 | 10.1016/j.bmcl.2004.01.100 | Integrin alpha-4/beta-1 | 1 |
| 15081033 | 10.1016/j.bmcl.2004.01.100 | Integrin alpha-4/beta-7 | 1 |
| 15081033 | 10.1016/j.bmcl.2004.01.100 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine