Chemical Feature-Based Molecular Modeling of Urotensin-II Receptor Antagonists: Generation of Predictive Pharmacophore Model for Early Drug Discovery

Table 3

Actual and predicted activity of the training set compounds.

Compound	Actual activity IC50; (nM)	Estimated activity IC50; (nM)	Error factor	Actual activity scale^a	Estimated activity scale^a
2	1000	412.936	2.5	++	++
3	150	152.223	1.1	++	++
(R,R)-5a	150	125.466	1.1	++	++
(R,S)-5a	130	169.677	1.3	++	++
5b	180	145.506	1.2	++	++
5c	300	52.491	5.8	++	++
5d	120	233.097	2	++	++
5e	75	40.229	1.8	++	++
5f	110	52.049	2.1	++	++
5g	120	84.516	1.4	++	++
5h	200	45.893	4.2	++	++
(R,R)-5j	29	52.876	1.9	++	++
5l	65000	6367.91	10	+	+
5m	110	98.469	1.1	++	++
5n	1700	1024.84	1.6	+	+
6a	40	23.728	1.7	++	++
6c	4.8	6.249	1.3	+++	+++
6d	3.5	5.287	1.6	+++	+++
6f	11	45.567	4.2	++	++
6g	11	55.014	5.1	++	++
6i	14	60.575	4.4	++	++
6j	140	151.456	1.1	++	++
7a	1	0.569	1.6	+++	+++
7c	7	18.834	2.9	+++	++
7d	6	2.788	2.1	+++	+++
7e	7	33.676	4.9	+++	++
7f	39	19.228	2	++	++
7g	16	3.911	4.1	++	+++
7h	2	4.414	2.3	+++	+++
7j	4	2.086	1.9	+++	+++
7k	16	11.999	1.2	++	++
7l	6	31.869	5.4	+++	++
7m	23	63.915	2.8	++	++
7n	1	0.879	1.1	+++	+++
7o	4	15.03	1.5	+++	++

aActivity scale: highly active (<10 nM, +++), moderately active (10–1000 nM, ++), and inactive (>1000 nM, +).