Compound Detail
CHEMBL190761
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O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)c2nnn[nH]2)cc1)c1c(Cl)cncc1Cl
Basic Information
| ChEMBL ID | CHEMBL190761 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORFQNZZESZKMDH-VXKWHMMOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
684.4
MW (Da)
4.71
ALogP
8
HBA
3
HBD
162.9
PSA (Ų)
0.23
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 CHEMBL1907599 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 | IC50 | = | 60.0 | nM | 7.22 | Inhibition of VLA-4 receptor of Jurkat cells in BURJ assay | 16039122 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16039122 | 10.1016/j.bmcl.2005.06.034 | Integrin alpha-4/beta-1 | 2 |
Data from ChEMBL 36 via Core Engine