Ligand Based Pharmacophore Modeling and Virtual Screening Studies to Design Novel HDAC2 Inhibitors

Table 3

The experimental and estimated activity of test compounds.

Compound number	Exp. IC50; M	Estimated IC50; M	Error	Activity magnitude (exp.)	Activity magnitude (est.)	Fit scores
Compound 1	3.47	0.174	3.296	++	+++	6.298
Compound 2	10	4.253	5.747	+	++	6.05
Compound 3	0.52	0.009	0.511	+++	++++	5.559
Compound 4	1.81	0.01	1.8	++	++++	5.529
Compound 5	0.1	0.01	0.09	++++	++++	5.518
Compound 6	0.08	0.012	0.068	++++	++++	5.458
Compound 7	0.2	0.015	0.185	+++	++++	5.364
Compound 8	0.9	0.017	0.883	+++	++++	5.309
Compound 9	1.44	0.019	1.421	++	++++	5.272
Compound 10	0.46	0.019	0.441	+++	++++	5.268
Compound 11	1	0.027	0.973	+++	++++	5.116
Compound 12	10	4.033	5.967	+	++	5.097
Compound 13	0.09	0.033	0.057	++++	++++	5.034
Compound 14	5.54	0.36	5.18	++	+++	4.99
Compound 15	0.26	0.046	0.214	+++	++++	4.887
Compound 16	0.33	0.048	0.282	+++	++++	4.865
Compound 17	1.48	0.06	1.42	++	++++	4.771
Compound 18	3	0.202	2.798	++	+++	4.246
Compound 19	0.5	0.239	0.261	+++	+++	4.174
Compound 20	0.05	0.47	−0.42	++++	+++	3.881