Compound Detail
CHEMBL91136
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C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3cc(C#N)ccc3F)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL91136 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VOKWLPMZPWNTFX-LSYYVWMOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
604.5
MW (Da)
5.03
ALogP
5
HBA
2
HBD
127.6
PSA (Ų)
0.37
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 CHEMBL1907599 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Integrin alpha-4/beta-7 CHEMBL2095184 | IC50 | 5.91 | 5.91 | 1235.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-4/beta-1 | IC50 | = | 1.01 | nM | 9.0 | Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]V... | 11591507 |
| Integrin alpha-4/beta-7 | IC50 | = | 1235.0 | nM | 5.91 | Inhibition of [125I]VCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 ... | 11591507 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11591507 | 10.1016/s0960-894x(01)00544-3 | Integrin alpha-4/beta-1 | 1 |
| 11591507 | 10.1016/s0960-894x(01)00544-3 | Integrin alpha-4/beta-7 | 1 |
Data from ChEMBL 36 via Core Engine