Compound Detail
CHEMBL1098437
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CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1nc3ccc(C(=O)O)cc3s1)C[C@H]2c1ccc(C#N)cc1
Basic Information
| ChEMBL ID | CHEMBL1098437 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEAGJVYARBZHQL-RBTNQOKQSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
592.5
MW (Da)
5.61
ALogP
7
HBA
1
HBD
117.8
PSA (Ų)
0.31
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-L CHEMBL1803 | IC50 | 8.36 | 7.455 | 4.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-L | IC50 | = | 4.4 | nM | 8.36 | Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC ... | 20405922 |
| Integrin alpha-L | IC50 | = | 280.0 | nM | 6.55 | Inhibition of LFA1-mediated human T cell proliferation assessed as [3H]thymidine... | 20405922 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20405922 | 10.1021/jm100348u | Integrin alpha-L | 2 |
Data from ChEMBL 36 via Core Engine