Compound Detail
CHEMBL265778
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O=C(O)[C@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)oc2c1)NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL265778 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMWLPSHBOYUODM-SFTDATJTSA-N |
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
643.3
MW (Da)
5.68
ALogP
6
HBA
2
HBD
129.8
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 CHEMBL1907599 | IC50 | 8.77 | 8.125 | 1.7 | 2 |
| Integrin alpha-4/beta-7 CHEMBL2095184 | IC50 | 5.77 | 5.77 | 1695.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 39.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 8.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 | IC50 | = | 1.7 | nM | 8.77 | Inhibition of Mn2+ activated state of very late antigen 4 (VLA-4) | 15081035 |
| Integrin alpha-4/beta-1 | IC50 | = | 33.0 | nM | 7.48 | Inhibition of [Ca2+]/Mg2+ unactivated state of very late antigen 4 (VLA-4) | 15081035 |
| Integrin alpha-4/beta-7 | IC50 | = | 1695.0 | nM | 5.77 | Inhibition of Mn2+ activated state of alpha4-beta7 integrin | 15081035 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 15081035 | 10.1016/j.bmcl.2004.01.098 | Integrin alpha-4/beta-7 | 1 |
Data from ChEMBL 36 via Core Engine