Compound Detail
CHEMBL1098726
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CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C(=O)O)cn1)C[C@H]2c1ccc(C#N)cc1
Basic Information
| ChEMBL ID | CHEMBL1098726 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LILGMDXLRPEBNH-HFZDXXHNSA-N |
2
Targets
4
Activities
1
Assay Types
21
PK Parameters
20
Publications
0
Known Names
Molecular Properties
536.4
MW (Da)
4.40
ALogP
6
HBA
1
HBD
117.8
PSA (Ų)
0.49
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-L CHEMBL1803 | IC50 | 8.6 | 7.46 | 2.5 | 3 |
| Integrin alpha-L CHEMBL1075188 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6972.94 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 54710.76 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 804.57 | ng.hr.mL-1 | Mus musculus |
| CL | 0.5 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 11.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 50.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 2300.0 | nM | Rattus norvegicus |
| Cmax | 22000.0 | nM | Canis lupus familiaris |
| Cmax | 320.0 | nM | Mus musculus |
| F | 48.0 | % | Canis lupus familiaris |
| F | 50.0 | % | Mus musculus |
| F | 82.0 | % | Rattus norvegicus |
| MRT | 6.9 | hr | Canis lupus familiaris |
| MRT | 3.5 | hr | Rattus norvegicus |
| MRT | 1.7 | hr | Mus musculus |
| T1/2 | 4.7 | hr | Canis lupus familiaris |
| T1/2 | 3.3 | hr | Rattus norvegicus |
| T1/2 | 1.6 | hr | Mus musculus |
| Tmax | 1.7 | uM | Rattus norvegicus |
| Tmax | 2.9 | uM | Canis lupus familiaris |
| Tmax | 1.0 | uM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-L | IC50 | = | 2.5 | nM | 8.6 | Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC ... | 20405922 |
| Integrin alpha-L | IC50 | = | 60.0 | nM | 7.22 | Inhibition of LFA1-mediated human T cell proliferation assessed as [3H]thymidine... | 20405922 |
| Integrin alpha-L | IC50 | = | 150.0 | nM | 6.82 | Inhibition of LFA1-mediated adhesion of C57BL/6 mouse T cells to ICAM1-expressin... | 20405922 |
| Integrin alpha-L | IC50 | = | 276.0 | nM | 6.56 | Inhibition of LFA1-mediated IL2 mRNA level in SEB-stimulated human whole blood m... | 20405922 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20405922 | 10.1021/jm100348u | Mus musculus | 10 |
| 20405922 | 10.1021/jm100348u | Canis familiaris | 8 |
| 20405922 | 10.1021/jm100348u | Rattus norvegicus | 8 |
| 20405922 | 10.1021/jm100348u | Integrin alpha-L | 7 |
| - | 10.6019/CHEMBL4888484 | Plasmodium falciparum | 4 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 20405922 | 10.1021/jm100348u | Integrin alpha-2/beta-3 | 2 |
| 20405922 | 10.1021/jm100348u | ADMET | 2 |
| 20405922 | 10.1021/jm100348u | Integrin alpha-M | 1 |
| 20405922 | 10.1021/jm100348u | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 20405922 | 10.1021/jm100348u | Cytochrome P450 1A2 | 1 |
| 20405922 | 10.1021/jm100348u | Cytochrome P450 2C9 | 1 |
| 20405922 | 10.1021/jm100348u | Cytochrome P450 2D6 | 1 |
| 20405922 | 10.1021/jm100348u | Cytochrome P450 2C19 | 1 |
| 20405922 | 10.1021/jm100348u | Cytochrome P450 3A4 | 1 |
| 20405922 | 10.1021/jm100348u | Serum | 1 |
| 20405922 | 10.1021/jm100348u | Caco-2 | 1 |
| 20405922 | 10.1021/jm100348u | Unchecked | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine