Compound Detail
CHEMBL337562
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O=C(O)C1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(C(F)(F)F)c2C(F)(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL337562 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RCIAZGDKPJKNPZ-QHHAFSJGSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
561.5
MW (Da)
5.98
ALogP
5
HBA
1
HBD
76.1
PSA (Ų)
0.36
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 CHEMBL2096661 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Integrin alpha-L CHEMBL1803 | IC50 | 8.52 | 8.52 | 3.0 | 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 | = | 0.5 | nM | 9.3 | Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range(0.03-0.5) | 11728185 |
| Unchecked | IC50 | = | 0.5 | nM | 9.3 | Inhibition of recombinant LFA1/ICAM1 (unknown origin) interaction in JY-8 cells ... | 31376564 |
| Integrin alpha-L | IC50 | = | 3.0 | nM | 8.52 | Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant ... | 11728185 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11728185 | 10.1021/jm0103108 | Integrin alpha-L | 1 |
| 11728185 | 10.1021/jm0103108 | Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 | 1 |
| 31376564 | 10.1016/j.ejmech.2019.07.064 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine