Compound Detail
CHEMBL1222022
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O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2)C(=O)O)c1cccs1
Basic Information
| ChEMBL ID | CHEMBL1222022 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OSHCCAHIHYVBQE-SFHVURJKSA-N |
2
Targets
4
Activities
1
Assay Types
6
PK Parameters
5
Publications
0
Known Names
Molecular Properties
580.9
MW (Da)
4.52
ALogP
5
HBA
3
HBD
115.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 CHEMBL2096661 | IC50 | 7.66 | 7.0467 | 22.0 | 3 |
| Integrin alpha-L CHEMBL1803 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 580.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 580.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 31.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 31.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 1.4 | hr | Rattus norvegicus |
| T1/2 | 1.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration ass... | 20655213 |
| Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells | 21109434 |
| Integrin alpha-L | IC50 | = | 430.0 | nM | 6.37 | Inhibition of LFA1-mediated Staphylococcal enterotoxin B-stimulated human T cell... | 20655213 |
| Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells in presence of 10% hu... | 21109434 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20655213 | 10.1016/j.bmcl.2010.06.145 | Rattus norvegicus | 3 |
| 21109434 | 10.1016/j.bmcl.2010.11.014 | Rattus norvegicus | 3 |
| 21109434 | 10.1016/j.bmcl.2010.11.014 | Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 | 2 |
| 20655213 | 10.1016/j.bmcl.2010.06.145 | Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 | 1 |
| 20655213 | 10.1016/j.bmcl.2010.06.145 | Integrin alpha-L | 1 |
Data from ChEMBL 36 via Core Engine