Development, evaluation and application of 3D QSAR Pharmacophore model in the discovery of potential human renin inhibitors

Table 2 Experimental and estimated IC₅₀ values of the training set compounds based on best pharmacophore hypothesis Hypo1.

Name	IC50 nM		Error^a	Fit value^b	Activity scale^c
	Experimental	Estimated			Experimental	Estimated
1	0.5	0.40	-1.3	9.30	++++	++++
2	3	3.7	1.2	8.33	++++	++++
3	7	7.3	1.0	8.03	++++	++++
4	23	158	6.9	6.69	+++	+++
5	48	130	2.7	6.77	+++	+++
6	66	148	2.2	6.72	+++	+++
7	120	164	1.4	6.67	+++	+++
8	180	151	-1.2	6.71	+++	+++
9	206	144	-1.4	6.72	++	+++
10	255	235	-1.1	6.52	++	++
11	300	414	1.4	6.27	++	++
12	364	417	1.1	6.28	++	++
13	430	126	-3.4	6.80	++	+++
14	550	187	-2.9	6.62	++	+++
15	820	501	-1.6	6.19	++	++
16	1020	1280	1.3	5.78	+	+
17	1700	1088	-1.6	5.85	+	+
18	5590	1838	-3.0	5.63	+	+

^aPositive value indicates that the estimated IC₅₀ is higher than the experimental IC₅₀; negative value indicates that the estimated IC₅₀ is lower than the experimental IC₅₀.
^bFit value indicates how well the features in the pharmacophore map the chemical features in the compound.
^cActivity scale: IC₅₀ ≤10nM (Most active, ++++); 10 < IC₅₀ ≤ 200nM (Active, +++); 200 < IC₅₀ ≤ 1000nM (Moderately active, ++); > 1000nM (Inactive, +).

ISSN: 1471-2105