Table 2.

Structure, Activation Activity, and In Silico Physicochemical Property Predictions of Bicyclic Aromatic-Containing Histidine Peptidomimetics

Compound	Structure	Asoa (μM; 95% CI)	Amaxb (%; 95% CI)	MPOc	LLEd
4		39.4 (27 to 57.4)	430.3 (402.9 to 459.6)	4	7.07
(rac)-9a		5.1 (1.7 to 14.2)	197 (177.5 to 222.8)	4.9	N/A
9b		Inactive	Inactive	N/A	N/A
9c		Inactive	Inactive	N/A	N/A
9d		6.3 (4.3 to 9.2)	252 (238 to 267)	4.9	5.41
9e		1.0 (0.16 to 4.4)	132 (122.5 to 143.6)	4.9	6.19
9f		13.6 (10.1 to 18.2)	323.7 (310.3 to 337.9)	5	3.87
9g		25.2 (19.6 to 32.4)	339.8 (325.4 to 355.4)	5	3.61
10a		4.4 (1.7 to 11)	210.9 (191.7 to 231.9)	5	4.58
10b		6.3 (3.8 to 10.7)	197.5 (184.9 to 214.8)	5	4.42
10c		4.2 (3.17 to 5.6)	264 (256.3 to 272.6)	5	4.60
10d		15.37 (10.9 to 21.5)	343 (325.2 to 363.5)	5	4.04
(rac)-10c/d		29.9 (23.5 to 38.1)	370.6 (354.6 to 388.0)	5	N/A
11a		7.0 (4.9 to 9.9)	281.2 (266.7 to 297.1)	4.9	5.07
11b		6.2 (4.5 to 8.5)	288.3 (274.3 to 303.3)	4.9	5.12
(rac)-11a/b		5.8 (3.3 to 10.1)	349 (322.8 to 377.2)	4.9	N/A

^aHalf maximal activation concentration. Values are presented as the mean of n = 4 experiments with 95% confidence intervals (CIs) in parentheses.

^bMaximum % activation achieved. Values are presented as the mean of n = 4 experiments with 95% confidence intervals (CIs) in parentheses.

^cMultiparameter optimization.

^dLigand-lipophilicity efficiency.

^eNot applicable.