3D-QSAR Study on a Series of VEGFR-2 Kinase Inhibitors: 3-Pyrrole Substituted Indolin-2-Ones Compounds

Table 1

Structures of 34 compounds and their VEGFR-2 inhibitory activities.

(a)  

Compd.	R1	R2	R3	IC50 (μM)	pIC50
1	H	H	H	1.23	5.910
2	H	H	(CH2)2N(CH2CH2)NCH3	0.3	6.523
3	H	H	CONH(CH2)2N(C2H5)2	0.05	7.301
4	F	H	CONH(CH2)2N(C2H5)2	0.08	7.097
5	Cl	H	CONH(CH2)2N(C2H5)2	0.027	7.569
6	Br	H	CONH(CH2)2N(C2H5)2	0.032	7.495
7	F	H	CONH(CH2)2N(CH3)2	0.08	7.097
8	F	H	CONH(CH2)2-pyrrolidin-1-yl	0.06	7.222
9	F	H	CONHCH2CH(CH2CH2)2N-CH3	0.025	7.602
10	F	H	CONH(CH2)2-morpholin-4-yl	0.09	7.046
11	F	H	CONHCH2-pyridin-4-yl	0.16	6.796
12	F	H	CONH(CH2)2-triazol-1-yl	0.085	7.071
13	H	H	(CH2)2COOH	2.43	5.614
14	Br	H	(CH2)2COOH	1.73	5.762
15	COOH	H	(CH2)2COOH	0.07	7.155
16	SO2NH2	H	(CH2)2COOH	1.26	5.900
17	H	OCH3	(CH2)2COOH	8.29	5.081
18	H	Phenyl	(CH2)2COOH	0.14	6.854
19	H	3-OCH3phenyl	(CH2)2COOH	0.3	6.523
20	H	2-OCH3phenyl	(CH2)2COOH	4.37	5.360
21	H	4-OCH3phenyl	(CH2)2COOH	0.52	6.284

(b)  

Compd.	R1	R2	IC50 (µM)	pIC50
22	H	H	0.02	7.699
23	CH3	H	0.2	6.699
24	Br	H	0.35	6.456
25	H	3-OCH3phenyl	28.3	4.548
26*	H	3-OCH2CH3phenyl	1	6.000

(c)  

Compd.	R1	R2	IC50 (µM)	pIC50
27*	H	H	2.14	5.670
28*	COOH	H	0.24	6.620
29*	SO2NH2	H	0.92	6.036
30*	H	OCH3	1.35	5.870
31*	H	phenyl	0.3	6.523
32*	H	3-OCH3phenyl	0.09	7.046
33*	H	2-OCH3phenyl	1.47	5.833
34*	H	4-OCH3phenyl	0.45	6.347

∗Test set.