Table 1.

Structures and actual versus predicted pIC50 of compounds (* Test Set Compounds).

Compounds	X	R1	R2	R3	R4	Actual	Predicted	Residual
						IC50	IC50
Rhodanine
1–1		-Ph	4-NO2	3-Br, 2-OH, 5-NO2		4.69	4.52	0.179
1–2		-Me		3-Br, 2-OH, 5-NO2		4.88	5	−0.11
1–3		-Pr			-H	4.27	4.29	−0.01
1–4		-Et			2-NO2	4.13	4.31	−0.17
1–5		-Allyl			-H	4.56	4.52	0.04
Pyridazinone
2–1*		-SH	-OEt	-Ph	-H	5.85	5.88	−0.02
2–5		-OMe	-SH	-Ph	-H	5.74	5.5	0.24
2–6		–OH	OCH2Ph	-Ph	-H	4.30	3.9	0.40
2–7		–OH	-OMe	-Ph	-H	4.30	4.24	0.06
2–8		–OH	-SEt	-Ph	-H	4.30	4.59	−0.28
2–9*		-SH	-SEt	-Ph	-H	6.52	6.11	0.41
2–10		-SH	-OEt	-Ph	–H	5.49	5.87	−0.37
2–11		-SH	-OEt	-Ph	4-NO2	5.17	5.41	−0.23
2–13		-SH	-OEt	-Ph	3-F	5.74	5.7	0.04
2–14*		-SH	-OEt	-Ph	3-Me	5.77	5.68	0.09
2–15		-SH	-OEt	-Ph	3,5-Cl2	4.85	5.5	−0.64
2–16		-SH	-OEt	Cyclohexyl		5.85	5.96	−0.10
2–17*		-SH	-OEt	-Ph	-H	5.92	5.94	−0.01
2–18		-OEt	-SH	-Ph	-H	5.92	5.66	0.26
2–19*		-OEt	-SH	-Ph	3-F	6.04	6.16	−0.11
2–20		-OEt	-SH	-Ph	3-Me	6.39	6.25	0.15
2–21		-OEt	-SH	-Ph	3,5-Cl2	5.28	5.48	−0.19
2–35*		-OEt	-Cl	-Ph	-H	6.52	5.26	1.26
2–36		-OEt	-Cl	-Ph	4-NO2	3.60	4.04	−0.43
2–47		-Cl	-Cl	-Ph	3,5-Cl2	4.85	4.71	0.14
Pyrazolethione
3–9*	S	4-N = N-Ph	H			5.85	5.85	0.004
3–17*	S					6.52	6.72	−0.19
3–12	S	2,4,6-Br3	H			5.85	5.9	−0.05