Compound Detail
CHEMBL59531
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O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1)c1c(Cl)cncc1Cl
Basic Information
| ChEMBL ID | CHEMBL59531 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIALEJRVPVZVLO-VXKWHMMOSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
591.5
MW (Da)
3.61
ALogP
6
HBA
3
HBD
145.8
PSA (Ų)
0.34
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 CHEMBL1907599 | IC50 | 9.89 | 9.8667 | 0.1 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 | IC50 | = | 0.13 | nM | 9.89 | Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of ... | 12749892 |
| Integrin alpha-4/beta-1 | IC50 | = | 0.13 | nM | 9.89 | Inhibition of VLA-4 binding in Jurkat cells in the presence of Mg2+ | 12749892 |
| Integrin alpha-4/beta-1 | IC50 | = | 0.15 | nM | 9.82 | Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of ... | 12749892 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12749892 | 10.1016/s0960-894x(03)00308-1 | Integrin alpha-4/beta-1 | 4 |
Data from ChEMBL 36 via Core Engine