. Author manuscript; available in PMC: 2022 Dec 20.

Published in final edited form as: J Chem Inf Model. 2022 Oct 24;62(22):5607–5621. doi: 10.1021/acs.jcim.2c00999

Table 1.

IC₅₀^a and EC₅₀^b Values for the Original Zinc Compound and the MSR Derivative Compounds

compound	IC₅₀ (μM)^a	EC₅₀ (μM)^b
ZINC72424116	5.6 ± 0.38 (n = 4)^c	>50 (n = 3)
MSR01R	1.3 ± 0.33 (n = 5)	>10 (n = 4)
MSR01S	1.0 ± 0.30 (n = 5)	>10 (n = 4)
MSR02	2.0 ± 1.73 (n = 9)	>10 (n = 5)
MSR03	1.6 ± 0.58 (n = 6)	>10 (n = 5)^d

The concentration of the test compound required to inhibit half-maximal adhesion of cells expressing human αVβ3 to immobilized fibrinogen.

The concentration of the test compound required to induce half-maximal exposure of the AP5 epitope.

Average value from five triplicate determinations using three different samples of compounds.

Studies performed with MSR03 prepared in DMSO. Repeat study of MSR03 dihydrochloride prepared in 1 M NaCl indicated that at 300 μM MSR03 did not increase AP5 binding above baseline and so its EC₅₀ is >300 μM (n = 3).