Compound Detail
CHEMBL336789
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COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCC(C(=O)O)CC2)c(C(F)(F)F)c1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL336789 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SVJJYZFYKBOVBA-VQHVLOKHSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
533.5
MW (Da)
6.22
ALogP
4
HBA
1
HBD
66.8
PSA (Ų)
0.35
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 CHEMBL2096661 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| Unchecked CHEMBL612545 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| Integrin alpha-L CHEMBL1803 | IC50 | 8.3 | 8.3 | 5.0 | 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 | = | 0.1 | nM | 10.0 | Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range(2-8) | 11728185 |
| Unchecked | IC50 | = | 0.1 | nM | 10.0 | Inhibition of recombinant LFA1/ICAM1 (unknown origin) interaction in JY-8 cells ... | 31376564 |
| Integrin alpha-L | IC50 | = | 5.0 | nM | 8.3 | 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