TABLE 6.
The three hit compounds as CCR2 antagonists from structure‐based virtual screening and substructure search
| Structure | Compound ID | MW | AlogP | No. of hydrogen bond donor | No. of hydrogen bond acceptors | CCR2 inhibition% at 100 μM |
|---|---|---|---|---|---|---|
|
E859‐1281 (4 isomers) | 468.98 | 3.12 | 1 | 6 | 37.7 ± 2.0 |
|
MolPort‐007‐767‐945 (2 isomers) | 475.97 | 3.41 | 1 | 6 | 33.2 ± 2.3 |
|
MolPort‐007‐768‐014 (2 isomers) | 461.60 | 3.19 | 1 | 6 | 16.6 ± 1.8 |
Their chemical structures, physicochemical properties, and biological activity are listed.