Anticarcinogenicity(pIC50)
Anticarcinogenicity (pIC50).

 Data taken from:
 Ref 1.   Mariyana Atanasova, Sonia Ilieva, Boris Galabov,  QSAR analysis of 1,4-dihydro-4-oxo-1-(2-thiazolyl)-1,8-naphthyridines with anticancer activity. //European Journal of Medicinal Chemistry 42 (2007) 1184-1192

CORAL calculations described in:

 Ref 2.   A.A. Toropov, A.P. Toropova,E.Benfenati,D.Leszczynska, J.Leszczynski, QSAR analysis of 1,4-dihydro-4-oxo-1-(2-thiazolyl)- 1,8-naphthyridines exhibiting anticancer activity by optimal SMILES-based descriptors. //J Math Chem 47 (2010) 647–666




 The endpoint considered herein for the studied compounds is log(1/IC50), where IC50 represents the concentration of the agent necessary to reduce cell viability by 50% against Murine P388 Leukemia (in vitro cytotoxic activity).
Numerical data on this endpoint were taken from Ref. [1].


 

ID*

Test set

Expr 
[1]

Coral [2]

 3

Cl.O=C(O)C3=CN(c1ccccn1)c2cc(c(F)cc2C3=O)N4CCC(N)C4                                                                               

-1.433

-1.708

 6

Cl.NC1CCN(C1)c2cc3N(C=C(C(=O)c3cc2F)C(=O)O)c4ccno4                                                                              

-1.418

-1.703

 10

Cl.NC1CCN(C1)c2cc3N(C=C(C(=O)c3cc2F)C(=O)O)c4nccs4                                                                                

-1.410

-0.366

 12

Cl.NC1CCN(C1)c2cc3N(C=C(C(=O)c3cc2F)C(=O)O)c4ncc(C)s4                                                                            

0.175

0.525

 14

Cl.NC1CCN(C1)c2cc3N(C=C(C(=O)c3cc2F)C(=O)O)c4nc(cs4)C(C)(C)C                                                                            

-0.310

0.019

 16

Cl.NC1CCN(C1)c2cc3N(C=C(C(=O)c3cc2F)C(=O)O)c4ncc(Cl)s4                                                                            

0.639

0.481

 24

Cl.NC1CCN(C1)c3c(F)cc4C(=O)C(=CN(c2nccs2)c4c3F)C(=O)O                                                                            

-2.147

-1.852

 32

Cl.CC1(N)CCN(C1)c2nc3N(C=C(C(=O)c3cc2F)C(=O)O)c4nccs4                                                                             

1.175

1.342

 37

Cl.N[C@H]1CN(C[C@@H]1OC)c2nc3N(C=C(C(=O)c3cc2F)C(=O)O)c4nccs4                                                                    

1.246

0.617

 40

Cl.OC[C@@]1(N)CCN(C1)c2nc3N(C=C(C(=O)c3cc2F)C(=O)O)c4nccs4                                                                      

0.684

1.119

 41

Cl.O=C(O)C4=CN(c1nccs1)c5nc(N2C[C@@H]3NCCO[C@H]3C2)c(F)cc5C4=O                                                                  

-0.379

-1.132

 42

Cl.O=C(O)C4=CN(c1nccs1)c5nc(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc5C4=O                                                                 

0.136

-0.184

 46

Cl.NC[C@H]1CN(C[C@H]1Cl)c2nc3N(C=C(C(=O)c3cc2F)C(=O)O)c4nccs4                                                                    

0.434

0.164

 50

Cl.NCC1CN(CCO1)c2nc3N(C=C(C(=O)c3cc2F)C(=O)O)c4nccs4                                                                             

-0.630

-0.407

 58

Cl.NC1CCN(C1)c2nc3N(C=C(C(=O)c3cc2Cl)C(=O)O)c4nccs4                                                                               

-1.062

-0.587

 63

Cl.CNC1CCN(C1)c3ccc4C(=O)C(=CN(c2nccs2)c4n3)C(=O)O                                                                               

1.570

0.791

 67

Cl.C[C@H]1CN(C[C@@H]1NC)c3ccc4C(=O)C(=CN(c2nccs2)c4n3)C(=O)O                                                                     

1.507

0.927

 73

Cl.N[C@H]1CN(C[C@@H]1OC)c3ccc4C(=O)C(=CN(c2nccs2)c4n3)C(=O)O                                                                     

1.333

0.782

 75

Cl.CN[C@@H]1CN(C[C@H]1OC)c3ccc4C(=O)C(=CN(c2nccs2)c4n3)C(=O)O                                                                    

1.282

1.247

 78

Cl.CN[C@H]1CN(C[C@H]1OC)c3ccc4C(=O)C(=CN(c2nccs2)c4n3)C(=O)O                                                                      

1.303

1.192

 81

Cl.C[C@H]1CN(C[C@@H](C)N1)c3ccc4C(=O)C(=CN(c2nccs2)c4n3)C(=O)O                                                                   

0.678

1.002

 88

Cl.O=C(O)C2=CN(c1nccs1)c3nc(C=C)ccc3C2=O                                                                                          

-0.524

-0.178

 91

NC1CCN(C1)c2nc3N(C=C(C(=O)c3cc2F)C(=O)OCC)c4nccs4                                                                                

0.472

-0.085

 92

NC1CCN(C1)c2nc3N(C=CC(=O)c3cc2F)c4nccs4                                                                                          

0.277

0.944

 94

NC1CCN(C1)c2nc3N(C=C(C=O)C(=O)c3cc2F)c4nccs4                                                                                      

1.229

1.019


*) ID taken from [1].