Compound Detail
CHEMBL499029
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O=C(/C=C/c1ccc(Sc2cccc(O[C@H]3CC[C@H](C(=O)O)CC3)c2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL499029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBSXKVRTVMHGNY-GKWHILSKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
603.6
MW (Da)
6.77
ALogP
5
HBA
1
HBD
76.1
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 CHEMBL2096661 | IC50 | 7.75 | 7.75 | 18.0 | 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 | = | 18.0 | nM | 7.75 | Inhibition of recombinant LFA1/ICAM1-IG interaction by time-resolved fluorimetry... | 18783948 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18783948 | 10.1016/j.bmcl.2008.08.062 | Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 | 1 |
Data from ChEMBL 36 via Core Engine