Table 1.
Hit identification through primary HTS and counterscreening
| PubChem ID (SID) | aStructure | Primary HTS Score | bEC50 [μM] (MV-Alaska) | cCC50 [μM] | SI (CC50/EC50) |
|---|---|---|---|---|---|
| 14735307 |
|
6.62 | d3.3 ± 0.9 | >150 | >56 |
| 4242806 |
|
7.48 | 1.4 ± 0.2 | 147 | 105 |
| 22407448 |
|
1.93 | d0.2 ± 0.1 | >150 | >500 |
| 22404943 |
|
3.9 | 0.7 ± 0.1 | >150 | >214 |
| 22407466 |
|
6.55 | 2.1 ± 0.1 | >150 | >71 |
| 22415419 |
|
10.02 | 4.5 ± 0.9 | >150 | >33 |
| 22415706 |
|
9.45 | e6.7 ± 0.3 | ND | ND |
| 4265637 |
|
10.08 | 3 ± 0.2 | >150 | >50 |
| 14743644 |
|
5.9 | 2.7 ± 0.5 | ∼150 | 56 |
| 3711163 |
|
5.76 | f4.6 ± 0.7 | ND | ND |
| 17505573 |
|
8.63 | 3.8 ± 0.5 | 54 | 14 |
| 4245209 |
|
8.61 | e5.9 ± 1.7 | ND | ND |
| 14723513 |
|
13.68 | 3.7 ± 0.1 | >150 | >41 |
| 22400459 |
|
8.24 | e5.4 ± 1.2 | ND | ND |
| 22402685 |
|
8.86 | 1.9 ± 0.2 | >150 | >79 |
| 17416393 |
|
9.72 | 1.5 ± 0.3 | >150 | >100 |
| 846635 |
|
9.45 | 2.7 ± 0.2 | ∼150 | 56 |
| 852230 |
|
6.97 | 3.3 ± 0.1 | ∼150 | 46 |
| 22410899 |
|
6.58 | 3.9 ± 0.1 | >150 | >39 |
| 22408576 |
|
8.51 | 2.3 ± 0.4 | >150 | >65 |
| 4256670 |
|
8.6 | 2.2 ± 0.3 | ∼150 | 68 |
| 17433375 |
|
9.73 | 3.7 ± 0.2 | 70 | 19 |
| 7973070 |
|
6.31 | 0.4 ± 0.1 | ∼150 | 375 |
| 4261934 |
|
9.49 | 2.4 ± 0.5 | >150 | >63 |
| 17431538 |
|
5.78 | e6.7 ± 2 | ND | ND |
| 14722514 |
|
9.76 | 0.7 ± 0.1 | ∼150 | 214 |
| 3714418 |
|
9.03 | f3.4 ± 0.6 | ND | ND |
| 3717588 |
|
7.75 | e15.3 ± 0.1 | ND | ND |
| 4259333 |
|
10.19 | 3.3 ± 0.4 | 118 | 36 |
| 7976354 |
|
5.8 | 4.6 ± 0.1 | >150 | >33 |
| 14740150 |
|
3.7 | 4.4 ± 0.1 | >150 | >34 |
| 14741996 |
|
7.69 | 3.2 ± 0.4 | >150 | >47 |
| 17409378 |
|
7.09 | 0.7 ± 0.1 | 26 | 37 |
| 17507322 |
|
11.73 | e15.3 ± 1.4 | ND | ND |
| 22406106 |
|
4.63 | 1.2 ± 0.1 | 139 | 116 |
| 22406746 |
|
7.96 | 4.1 ± 0.2 | ∼150 | 37 |
| 22415156 |
|
5.35 | 3.6 ± 0.1 | >150 | >42 |
| 842929 | not shown | 5.05 | no activity detected | ND | ND |
| 851385 | not shown | 4.33 | no activity detected | ND | ND |
| 851657 | not shown | 3.93 | no activity detected | ND | ND |
| 856055 | not shown | 10.8 | no activity detected | ND | ND |
| 861621 | not shown | 8.83 | no activity detected | ND | ND |
| 862353 | not shown | 6.33 | no activity detected | ND | ND |
| 3713991 | not shown | 8.71 | no activity detected | ND | ND |
| 3714527 | not shown | 6.55 | no activity detected | ND | ND |
| 3714591 | not shown | 8.28 | no activity detected | ND | ND |
| 4264593 | not shown | 6.82 | no activity detected | ND | ND |
| 7969913 | not shown | 4.65 | no activity detected | ND | ND |
| 7970555 | not shown | 9.47 | no activity detected | ND | ND |
| 7972435 | not shown | 7.59 | no activity detected | ND | ND |
| 17386222 | not shown | 8.75 | no activity detected | ND | ND |
| 17408757 | not shown | 4.31 | no activity detected | ND | ND |
| 17515899 | not shown | 9.75 | no activity detected | ND | ND |
| 22405307 | not shown | 3.66 | no activity detected | ND | ND |
| 22406518 | not shown | 3.44 | no activity detected | ND | ND |
| 22408307 | not shown | 5.58 | no activity detected | ND | ND |
| 22409661 | not shown | 9.21 | no activity detected | ND | ND |
| 22410208 | not shown | 5.24 | no activity detected | ND | ND |
| 22410903 | not shown | 5.59 | no activity detected | ND | ND |
| 24708194 | COMPOUND NOT AVAILABLE FOR COUNTERSCREENING | ||||
a
structures of compounds lacking activity in counter-screening are not shown
b
values represent averages of two experiments ± range; highest concentration assessed 37.5 μM
c
values represent averages of two experiments ± range; highest concentration assessed 150 μM; ND: not determined
d
values represent averages of four experiments ± SD; highest concentration assessed 37.5 μM
e
CC50 not determined (ND) when EC50 >5 μM
f
CC50 not determined (ND) due to insufficient amount of compound available