Compound Detail
CHEMBL491402
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O=C(/C=C/c1ccc(Sc2cccc(NC3CCNCC3)c2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL491402 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAHKPHNZYOKPQK-FNORWQNLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
559.6
MW (Da)
5.91
ALogP
5
HBA
2
HBD
53.6
PSA (Ų)
0.34
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 CHEMBL2096661 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
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 | = | 1.4 | nM | 8.85 | Inhibition of recombinant LFA1/ICAM1-IG interaction by time-resolved fluorimetry... | 18778938 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18778938 | 10.1016/j.bmcl.2008.08.061 | Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 | 1 |
Data from ChEMBL 36 via Core Engine