Compound Detail
CHEMBL422054
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COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2ccccn2)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL422054 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SCAJVSZKETYPPT-SFTDATJTSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
475.6
MW (Da)
3.55
ALogP
6
HBA
2
HBD
101.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 CHEMBL1907599 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| Integrin alpha-4/beta-7 CHEMBL2095184 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 29.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 2.0 | % | Rattus norvegicus |
| T1/2 | 0.3 | 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 | = | 1.9 | nM | 8.72 | Inhibition of [125I]VCAM-Ig binding to human integrin alpha4-beta1 (VLA-4) of Ju... | 12127538 |
| Integrin alpha-4/beta-7 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of [125I]MAdCAM-Ig binding to human integrin alpha4-beta7 of RPMI-886... | 12127538 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12127538 | 10.1016/s0960-894x(02)00356-6 | Rattus norvegicus | 3 |
| 12127538 | 10.1016/s0960-894x(02)00356-6 | Integrin alpha-4/beta-1 | 1 |
| 12127538 | 10.1016/s0960-894x(02)00356-6 | Integrin alpha-4/beta-7 | 1 |
Data from ChEMBL 36 via Core Engine