. 2019 Jan 3;9(5):997–1007. doi: 10.1016/j.apsb.2018.12.011

Table 1.

Chemical structures and bioactivities of eight hit compounds identified by screening.

Compd.	CAS registry number	Chemical formula	Molecular weight	IC₅₀ Reporter gene assay (µmol/L)	IC₅₀ Alpha Screen assay (µmol/L)	Percentage inhibition (%) in primary screening (reporter gene assay)	Percentage inhibition (%) in secondary screening (Alpha Screen)	Percentage non-specific inhibition (%) in TruHits screening to eliminate false positives	Medicinal chemist׳s annotation
RUS0207-A006	497917-11-0	C₁₇H₁₇NO₃	283.322	73	41	76	71	13	Related to compound BMS-641988, a novel androgen receptor antagonist for the treatment of prostate cancer Possible co-polymer
RUS0202-G005	602283-51-2	C₂₀H₂₀N₆OS	392.477	59	27	99	65	−24	Class known to have antifungal/antimicrobial activity
JK0395-B007	852437-97-9	C₁₉H₂₂N₄O₄S	402.467	30	25	80	59	13	Triazolopyridazines patented as protein kinase inhibitors, both broadly, and specifically for inhibition of LRRK2. Inhibition of GABA-A also published
RUS0016-B003	460073-26-1	C₂₂H₃₀N₆O	394.513	–	–	103	90	−9	Class known to undergo colloidal aggregation (dominant mechanism for artifactual inhibition of proteins^*), patented for altering eukaryote lifespan
RUS0020-D011	460070-80-8	C₂₇H₃₂N₆O₂	472.582	–	–	103	58	16	Class known to undergo colloidal aggregation (dominant mechanism for artifactual inhibition of proteins^*), patented for altering eukaryote lifespan
RUS0028-G002	516450-12-7	C₂₆H₃₂N₆O	444.572	–	–	104	81	13	Predicted to aggregate by Aggregator Advisor Database^*, patented as inhibitors of lymphoid tyrosine phosphatise and urea channel protein
RUS0116-H006	1164455-04-2	C₁₅H₁₂N₂O₃	268.267	–	–	96	50	6	Patented for altering eukaryote lifespan, related to compounds as antitumor agents against human cancer cell lines. May not be stable in vivo, as it contains an easily hydrolyzed bond
RUS0116-G009	23576-89-8	C₅H₂ClN₃O₂S	203.606	–	–	101	148	10	Nitro group too chemically reactive, positive in Ames mutagenicity assay

The three putative YB-1 inhibitors (RUS0207-A006, RUS0202-G005 and JK0395-B007) are shown in the top three rows with estimated IC₅₀ values. ^*www.advisor.bkslab.org. –Not applicable.