Table 3.

Representative chemical structures and inhibitory activity of the PKCθ inhibitor dataset.

No.	Scaffold	Substituent			pIC50	Refa
		R1	R2	R3
1*	A	OMe	OMe	3-Bromophenyl	5.337	[8]
2	A	OMe	OMe	Phenyl	5.796	[8]
3*	A	OMe	OMe	3-Chlorophenyl	5.409	[8]
			X
17	B		Pyrrolidine		8.420	[9]
23	B		H2N		7.921	[9]
27	B		PhNH		6.959	[9]
		Ar		R
77	C	Phenyl		4-CH2-NMe2	7.854	[11]
80	C	3-Pyridine		5-CH2-NMe2	7.076	[11]
85*	C	Phenyl		2-OMe,3-CH2-NMe2	7.921	[11]
		X		n
37	D			1	7.456	[10]
41*	D			2	7.469	[10]
			NR’R
137	E		Morpholine		8.108	[14]
140	E		Pyrrolidine		7.456	[14]
			NR’R
153*	F		Morpholine		7.886	[15]
157*	F		NHCH2CH(OH)CH2OH		8.824	[15]

^*Test set;

^afrom the corresponding reference.