Research Article
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) |
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| 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 |
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(b) |
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| 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 |
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(c) |
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| 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 |
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Test set.
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