Table 2. Experimental, predicted data and residuals obtained by the CoMFA and CoMSIA models for the compounds’ activities (pEC₅₀) in the training and test sets.

Compda)			EC50 (mmol/L)	pEC50			Residual
				Expt	CoMFA	CoMSIA	CoMFA	CoMSIA
	R1	R2
1a	H	H	—	—	—	—	—	—
1b	H	CH3	0.108	3.968	3.933	3.937	0.035	0.031
1c	H	CH(CH3)2	0.116	3.937	3.927	3.921	0.010	0.016
1d*	H	C(CH3)3	0.152	3.818	3.810	3.829	0.008	−0.011
1e	H	CH2CH=CH2	0.174	3.760	3.799	3.757	−0.039	0.003
1f	H	Ph	0.113	3.946	3.966	3.978	−0.021	−0.033
1g	H	Cl	0.085	4.072	4.066	4.081	0.007	−0.008
2a	Ph	H	—	—	—	—	—	—
2b*	Ph	CH3	0.296	3.529	3.576	3.591	−0.047	−0.062
2c	Ph	CH(CH3)2	0.163	3.787	3.756	3.751	0.031	0.036
2d	Ph	C(CH3)3	0.282	3.549	3.562	3.541	−0.013	0.008
2e	Ph	CH2CH=CH2	0.405	3.392	3.420	3.423	−0.028	−0.031
2f	Ph	Ph	—	—	—	—	—	—
2g*	Ph	Cl	0.420	3.377	3.396	3.308	−0.019	0.069
3a	CH3CO	H	0.154	3.813	3.852	3.833	−0.039	−0.020
3b	CH3CO	CH3	0.546	3.263	3.314	3.248	−0.052	0.014
3c	CH3CO	CH2CH=CH2	0.520	3.284	3.275	3.292	0.009	−0.008
3d*	CH3CO	Ph	0.096	4.018	4.036	3.985	−0.017	0.034
3e	CH3CO	Cl	0.207	3.684	3.681	3.673	0.002	0.010
4a	COOEt	H	0.255	3.593	3.646	3.653	−0.053	−0.060
4b	COOEt	CH3	0.177	3.753	3.718	3.758	0.036	−0.004
4c	COOEt	CH2CH=CH2	—	—	—	—	—	—
4d	COOEt	Ph	0.113	3.948	3.916	3.920	0.031	0.027
4e	COOEt	Cl	0.078	4.106	4.088	4.119	0.017	−0.014

^a) * means representative compounds