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Table 4 The values of selected descriptors and observed/predicted activities (pIC50)

From: 2D-quantitative structure–activity relationships model using PLS method for anti-malarial activities of anti-haemozoin compounds

No

Compound identification

Structure

Antimala

IC50 (mM) ± SD

Anti-hemIC50 (mM)

Experimental pIC50

Predicted pIC50

a_ICM

GCUT_SLOGP_2

h_pavgQ

PEOE_VSA-0

Rsynth

1.

C1**

0.06

42.98

1.2185

− 0.006

1.53764

0.22929

1.98287

70.91325

0.81250

2.

C2**

0.56 ± 0.27

18.3

0.25181

− 1.573

1.48663

0.17043

0.03097

36.76471

0.55555

3.

C3

1.01 ± 0.50

25.96

− 0.00432

− 0.256

1.71097

0.13338

0.98667

77.47996

0.66666

4.

C4

1.54 ± 0.07

53.44

− 0.18752

− 0.303

1.50003

0.14600

0.98813

123.27970

0.84000

5.

C5

3.06 ± 1.30

110

− 0.48572

− 0.382

1.70074

0.16534

-0.00275

129.77250

0.46154

6.

C6

4.80 ± 1.70

198.1

− 0.68124

− 0.804

1.64727

0.05872

0.79449

43.25748

0.37037

7.

C7

6.80 ± 4.40

29.04

− 0.83251

− 0.767

1.68854

0.18846

0.78682

33.21112

0.80769

8.

C8

7.00 ± 1.40

43.98

− 0.84510

− 0.840

1.62957

0.13516

0.00209

98.03923

0.71875

9.

C9

8.00

4.58

− 0.90309

− 1.007

1.88074

0.19433

− 0.55864

49.01962

0.42857

10.

C10*

8.00 ± 2.80

156

− 0.90309

− 0.994

1.71613

0.13718

0.00000

51.22816

0.18518

11.

C11*

8.15 ± 2.60

34.67

− 0.91116

− 1.509

1.61260

0.13754

0.00052

24.50981

0.88889

12.

C12**

8.95 ± 1.30

103.5

− 0.95182

− 1.481

1.38153

0.15146

0.25559

58.58442

0.57143

13.

C13

9.00 ± 1.40

14.01

− 0.95424

− 0.760

1.79430

0.13340

0.18358

57.32159

0.83333

14.

C14*

9.00

36.16

− 0.95424

− 1.180

1.58409

0.15569

0.01251

65.69160

0.72727

15.

C15

9.00

160

− 0.95424

− 0.608

1.66637

0.08536

0.93749

51.42806

0.50000

16.

C16**

9.26 ± 1.80

30.69

− 0.96661

− 0.415

1.85538

0.21564

0.96585

12.25490

0.25000

17.

C17*

9.28 ± 2.40

28.5

− 0.96755

− 0.968

1.66447

0.16562

0.17235

61.27452

0.83333

18.

C18*

9.50 ± 0.70

24.72

− 0.97772

− 1.291

1.59500

0.17886

0.07861

37.01379

0.31250

19.

C19

10.00 ± 1.40

41.18

− 1.00000

− 1.164

1.76194

0.13516

0.05321

24.50981

0.73913

20.

C20*

10.00

38.54

− 1.00000

− 1.298

1.66327

0.09772

0.08231

27.65577

0.36364

21.

C21

10.50 ± 2.10

87.76

− 1.02119

− 0.979

1.64467

0.16386

0.00702

70.19921

0.40000

  1. *Compounds belong to test set
  2. **Outlier compounds
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Malaria Journal

ISSN: 1475-2875

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