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Organic and Medicinal Chemistry Letters

Table 1 Structure, experimental, and predicted activity of 4-anilinoquinozaline derivatives

From: 2D and 3D-QSAR study on 4-anilinoquinozaline derivatives as potent apoptosis inducer and efficacious anticancer agent

S. no.

R

R1

R2

R3

R4

A

B

D

EC50 (μm)a

ExperimentalpEC50 b

Predicted pEC50

           

MLR

PCR

PLS

SW-FB

GA

SA

1

H

Me

Cl

H

OMe

C

C

C

0.002

2.699

2.695

1.215

2.496

2.197

2.196

1.838

2

H

Me

OMe

H

OMe

C

C

C

0.004

2.398

2.386

1.684

2.083

2.197

2.347

2.071

3

H

Me

NMe2

H

OMe

C

C

C

0.015

1.823

1.716

2.152

2.01

1.107

0.865

1.422

4

H

Me

NHMe

H

OMe

C

C

C

0.008

2.097

2.386

1.684

2.083

2.215

1.37

2.229

5

H

Me

NHNH2

H

OMe

C

C

C

0.023

1.639

1.441

1.215

1.216

1.052

1.755

2.431

6

H

Me

NMeAc

H

OMe

C

C

C

0.009

2.046

2.143

2.62

2.576

2.244

2.017

2.255

7

H

Me

Me

H

OMe

C

C

C

0.002

2.699

1.924

1.684

1.814

2.37

1.875

1.174

8

H

Me

Et

H

OMe

C

C

C

0.009

2.046

3.331

2.152

1.969

1.717

2.482

1.728

9

H

Me

CH2F

H

OMe

C

C

C

0.002

2.699

3.484

1.684

3.567

1.991

0.95

1.964

10

H

Me

CH2Cl

H

OMe

C

C

C

0.048

1.319

1.315

1.684

1.679

2.104

1.507

1.23

11

H

Me

CH2OH

H

OMe

C

C

C

0.002

2.699

2.386

1.684

2.307

2.398

1.85

2.699

12

H

Me

CH2NMe2

H

OMe

C

C

C

1.8

-0.255

0.158

1.684

-0.061

0.366

-0.338

-0.208

13

H

H

Me

H

OMe

C

C

C

6.4

-0.806

0.242

0.512

0.048

-0.066

0.251

-0.113

14

H

Me

Me

H

NO2

C

C

C

0.74

0.131

-0.074

1.215

0.377

-0.546

-0.23

0.628

15

H

Me

Me

H

F

C

C

C

0.42

0.377

0.518

1.215

0.679

0.986

1.541

1.711

16

F

Me

Me

H

OEt

C

C

C

0.004

2.398

2.869

2.152

1.872

2.071

2.351

2.071

17

H

Me

Me

H

OCHF2

C

C

C

0.009

2.046

1.892

1.684

1.833

1.559

0.129

1.238

18

H

Me

Me

H

SMe

C

C

C

0.004

2.398

1.924

1.684

1.814

1.583

1.851

2.226

19

H

Me

Me

H

Et

C

C

C

0.031

1.509

2.397

1.918

0.976

1.878

1.355

1.222

20

H

Me

Me

H

NMe2

C

C

C

0.016

1.796

1.815

2.152

1.742

1.731

1.615

0.927

21

H

Me

Me

H

OH

C

C

C

0.086

1.066

0.518

1.215

0.679

0.561

1.64

1.299

22

H

Me

Me

H

NH2

C

C

C

0.18

0.745

1.079

1.215

0.679

0.78

2.02

1.40

23

H

Me

Me

H

N3

C

C

C

0.011

1.959

2.102

1.215

2.055

1.433

1.913

2.58

24

H

Me

Me

H

NHAc

C

C

C

0.059

1.229

1.382

1.918

1.331

0.56

1.419

1.31

25

H

Me

Me

H

OMe

C

C

C

0.002

2.699

1.391

1.684

1.514

1.766

1.543

1.732

26

H

Me

Me

H

OMe

C

C

C

0.004

2.398

1.903

1.684

1.821

1.667

1.289

2.02

27

H

Me

Me

H

OMe

C

C

C

0.010

2

2.164

2.152

2.271

2.248

2.551

2.252

28

H

Me

Me

H

OMe

N

C

C

0.011

1.824

1.541

1.215

1.316

1.217

0.865

1.413

29

H

Me

Me

H

OMe

C

N

C

0.016

1.357

0.979

1.215

1.316

1.591

1.355

2.174

30

H

Me

Me

H

NMe2

N

C

C

0.015

1.482

1.432

1.684

1.244

0.989

1.293

1.18

31

H

Me

Me

H

OMe

N

C

N

0.053

1.125

0.596

0.747

0.819

1.663

2.329

1.277

32

H

Me

Me

OMe

OMe

C

N

N

0.15

0.824

0.035

0.747

0.819

1.901

1.54

1.433

  1. aData are the mean of three or more experiments and are reported as mean ± SE of the mean (SEM).
  2. bThe negative logarithm of the measured EC50 (μM).
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