Table 5.
Compounds Identified in Counterscreen as AlphaScreen Artifacts
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PubChem AlphaScreen bioassay IC50 (μM)d |
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| Compound numbera | Compound typea | PubChem CIDb | Counterscreen IC50 (μM)c | AID 595 | AID 485360 | AID 504332 | AID 504333 | AID 504339 | AID 540317 | Median PubChem IC50e | Median PubChem IC50/counterscreen IC50 | PubChem activity profilef | Promiscuity indexg |
| 19h | Biotin | 253 | 0.1±0 | ND | 0.35 | 0.8 | 0.8 | 11.2 | 10 | 0.8 | 8.0 | 20/715 | 0.028 |
| 20i | Amino- and azo-benzene derivates | 11057 | 0.2±0 | 12.6 | ND | 0.4 | ND | ND | ND | 6.5 | 32.5 | 209/513 | 0.41 |
| 21j | Amino- and azo-benzene derivates | 5702227 | 0.2±0 | ND | ND | ND | ND | ND | ND | N/A | N/A | 18/102 | 0.18 |
| 27 | Quinone derivates | 4212 | 0.3±0 | 12.6 | ND | 4 | ND | 6.3 | 25.1 | 9.45 | 31.5 | 385/1105 | 0.35 |
| 22 | Amino- and azo-benzene derivates | 2794 | 1.2±0.1 | >57 | ND | 2.5 | ND | 7.1 | 4.5 | 5.8 | 4.8 | 97/648 | 0.15 |
| 23k | Amino- and azo-benzene derivates | 9566046 | 1.7±0.1 | ND | ND | ND | ND | ND | ND | N/A | N/A | N/A | N/A |
| 24 | Amino- and azo-benzene derivates | 8691 | 8±1.2 | 39.8 | >57 | 22.9 | 44.5 | >114 | >114 | >50.8 | >6.4 | 32/813 | 0.039 |
| 30 | Other heterocycles | 16758142 | 12.2±3.2 | ND | ND | ND | ND | ND | ND | N/A | N/A | 0/58 | 0 |
| 25 | Amino and azo benzene derivates | 54736625 | 12.4±0.5 | ND | 31.6 | 12.6 | 12.6 | 50.1 | 35.5 | 31.6 | 2.5 | 87/349 | 0.25 |
| 31 | Other heterocycles | 66062 | 14.2±2.9 | ND | >57 | 25.1 | 31.6 | 50.1 | 39.8 | 39.8 | 2.8 | 83/864 | 0.096 |
| 32 | Other heterocycles | 4499 | 17.3±0.4 | ND | ND | 11.2 | ND | 20 | 15.8 | 15.8 | 0.9 | 58/580 | 0.1 |
| 26 | Amino- and azo-benzene derivates | 14710 | 20.6±4.4 | >57 | ND | 2.8 | ND | 50.1 | 70.8 | 60.5 | 2.9 | 168/905 | 0.19 |
| 35 | Other conjugated aromatics | 2733525 | 22.8±2.1 | >57 | 39.8 | 22 | 44.7 | 56.2 | >114 | 50.5 | 2.2 | 133/828 | 0.16 |
| 28 | Quinone derivates | 5967872 | 28.1±8.6 | ND | ND | ND | ND | ND | ND | N/A | N/A | 18/73 | 0.25 |
| 36 | Other conjugated aromatics | 439664 | 28.7±3.1 | ND | ND | ND | ND | ND | ND | N/A | N/A | N/A | N/A |
| 37 | Other conjugated aromatics | 3005572 | 29.4±2.6 | ND | ND | ND | ND | 25.1 | 57 | 41.05 | 1.4 | 26/416 | 0.062 |
| 33 | Other heterocycles | 16362 | 32.3±4 | >57 | >57 | 22.6 | 22.4 | 39.8 | 44.7 | 42.3 | 1.3 | 124/1166 | 0.11 |
| 34 | Other heterocycles | 4748 | 40.5±5.4 | >57 | >57 | 23.4 | 25.1 | 56.2 | >114 | >56.6 | >1.4 | 114/1201 | 0.095 |
| 29 | Quinone derivates | 443939 | 48±11.9 | ND | >57 | 22.4 | 35.5 | >114 | >114 | >57 | >1.2 | 440/1210 | 0.36 |
aSee Figure 11.
bPubChem compound ID that may be used to access test data deposited at pubchem.ncbi.nlm.nih.gov
cData are mean values±SD (n=3) determined in biotin-FLAG counterscreen as described in the Materials and Methods section.
dData are IC50 values reported from quantitative HTS performed at the National Institutes of Health Chemical Genomics Center. AID refers to assay ID in PubChem.
eMedian of data in preceding 6 columns.
fNumber of PubChem Bioassays in which the compound is flagged as active/total number of PubChem bioassays in which the compound has been tested.
gPubChem activity profile expressed as a decimal.
hBiotin—competes with the biotin-labeled reagent.
iGentian Violet—inner filter effect.
jGentian Violet analog—inner filter effect.
kChicago Sky Blue—inner filter effect.
ND, not determined.