Table 2.
Hits from IDRI library selected with Bayesian models. Promiscuity is calculated from activity of compound in PubChem as this represents a very large database of compounds and bioassays. Tanimoto similarity is reported when compared to the CDD database which contains over 300,000 compounds screened in vitro against Mtb. Target prediction was performed with TB Mobile and clustering as described in the Materials and Methods.
| Compound | Structure | Bayesian Model & Score |
MIC90 (µM) |
Promiscuity | NIH PubChem Notes |
Highest Tanimoto similarity in CDD public TB datasets |
Prediction with TB Mobile |
Prediction with Clustering |
|---|---|---|---|---|---|---|---|---|
| IDR- 0157809 |
 |
MLSMR 20.01 |
5.0 | 0.18 | Active in 3 out of 17 bioassays including against Escherichia coli Pseudomonas aeroginosa and Staphylococcus aureus |
95% | GyrA (Rv0006) GyrB (Rv0005) |
GyrA (Rv0006) GyrB (Rv0005) MurD (Rv2155c) cluster 84 |
| IDR- 018217* |
 |
MLSMR 21.29 |
4.4 | 0 | No Data | 99% | GyrA (Rv0006) GyrB (Rv0005) |
GyrA (Rv0006) GyrB (Rv0005) MurD (Rv2155c) cluster 84 |
| IDR- 0159662 |
 |
IDRI 20.45 |
9.4 | 0 | Tested in 7 assays inactive in all - no bacterial species tested |
97% | InhA (Rv 1484) ThiL |
InhA (Rv 1484) cluster 80 |
| IDR- 0168354 |
 |
IDRI 19.41 |
4.8 | 0 | Tested in 7 assays -inactive in all - no bacterial species tested |
93% | InhA (Rv 1484) ThiL (Rv2977c) |
InhA (Rv 1484) cluster 80 |
| IDR- 0171075 |
 |
IDRI 20.47 |
10.2 | 0 | Tested in 1 assay - inactive in all - no bacterial species tested |
97% | KasA (Rv2245) |
InhA (Rv 1484) cluster 80 |
| IDR- 0173634 |
 |
MLSMR 17.91 |
2.2 | 0 | No Data | 100%* | InhA (Rv 1484) |
GyrA (Rv0006) cluster 53 |
| IDR- 0229683* |
 |
MLSMR 27.39 |
0.4 | 0.76 | Ciprofloxacin - active in 6698 out of 8773 bioaasays including against M tuberculosis |
80% | GyrA (Rv0006) |
GyrA (Rv0006) GyrB (Rv0005) murD (Rv2155c) cluster 84 |
| IDR- 0198303 |
 |
IDRI 20.79 |
2.4 | 0 | Tested in 1 bioassay - inactive |
89% | FolP1 (Rv3608c) FolP2 (Rv1207) Rv1885c |
Singleton in cluster 89 Dxs1 (Rv2682c) cluster 88 MbyA (Rv2384) cluster 90 |
| IDR- 0204586 |
 |
MLSMR+ cytotox 38.11 |
6.3 | 0 | No Data | 100%* | PtpA (Rv2234) | Molecule a singleton in cluster 72 RplJ (Rv0651) TlyA (Rv1694) cluster 71 Alr (Rv3423c) Cluster 73 |
| IDR- 0218592 |
 |
MLSMR 21.71 |
9.9 | 0 | No Data | 64% | ThiL (Rv2977c) |
RpoB (Rv0667) cluster 95 |
| IDR- 0236229* |
 |
MLSMR 22.48 |
8.7 | 0.793991 | Perfloxacin - active in 185 out of 233 bioassays including Mycobacteriuim leprae |
100% | GyrA (Rv0006) GyrB (Rv0005) |
GyrA (Rv0006) GyrB (Rv0005) MurD (Rv2155c) cluster 84 |
*
not cytotoxic based on Vero cell toxicity data in CDD.