Screening the MayBridge Rule of 3 Fragment Library for Compounds That Interact with the Trypanosoma brucei myo-Inositol-3-Phosphate Synthase and/or Show Trypanocidal Activity

Table 3

Structure activity relationship for trypanocidal activity of analogues of the diamine compound 269.

Library number^a	CAS number^b	Molecular structure	T. brucei ED50^c (μM)	HeLa ED50^c (μM)	Selectivity  index^d
269	139512-70-2		20.1 ± 1.2	431 ± 53	21.4
269e	51-19-4 or 95-55-6		20.0 ± 0.3	68.2 ± 3.2	3.4
269c	95-83-0		21.9 ± 1.2	224 ± 35	10.2
269a	95-54-5		35.2 ± 3.0	32.9 ± 2.5	0.9
240	63155-04-4		86.6 ± 4.8	454 ± 55	5.2
269b	367-22-6		150 ± 13	1.4 ± 0.1 mM	9.3
269d	175135-04-3		331 ± 24	520 ± 52	1.6

^aArbitrary Library number.
^bCAS numbers are unique identifiers assigned by the “Chemical Abstracts Service” to describe every chemical described in the open access scientific literature.
^cFor trypanocidal and cytotoxicity activity, see Section 2 for details and values are ED50s ± SD (𝑛=4).
^dSelectivity index: T. brucei ED50/HeLa ED50.