QSAR, pharmacophore modeling and molecular docking studies to identify structural alerts for some nitrogen heterocycles as dual inhibitor of telomerase reverse transcriptase and human telomeric G-quadruplex DNA

Future Journal of Pharmaceutical Sciences

Table 1 Five most and least active Acridine containing heterocycles against Human TERT enzyme (organized according to EC₅₀ values)

Molecular Id	S n	Smiles notation	EC₅₀	_PEC₅₀
CHEMBL187966	82	Nc1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3ccc(NC(=O)CCN4CCCC4)cc23)cc1	8.699	8.699
CHEMBL507478	81	NCCC1CCCN1c1c2ccc(NC(=O)CCN3CCCC3)cc2nc2cc(NC(=O)CCN3CCCC3)ccc12	7.745	7.745
CHEMBL140180	80	CN(C)CCNc1c2ccc(NC(=O)CCN3CCCC3)cc2nc2cc(NC(=O)CCN3CCCC3)ccc12	7.745	7.745
CHEMBL345035	79	Nc1ccccc1Nc1c2ccc(NC(=O)CCN3CCCC3)cc2nc2cc(NC(=O)CCN3CCCC3)ccc12	7.699	7.699
CHEMBL4463229	78	Nc1ccccc1Nc1c2ccc(NC(=O)CCN3CCCC3)cc2nc2ccc(NC(=O)CCN3CCCC3)cc12	7.678	7.678
CHEMBL343795	5	CN(C)c1ccc(Nc2c3ccc(NC(=O)CCCCCN4CCCC4)cc3nc3cc(NC(=O)CCCCCN4CCCC4)ccc23)cc1	5.161	5.161
CHEMBL186489	4	O=C(CCN1CCCC1)Nc1ccc2c(O)c3ccc(NC(=O)CCN4CCCC4)cc3nc2c1	5.092	5.092
CHEMBL453704	3	O=C(CCN1CCCC1)Nc1ccc(-n2cc(-c3cccc(-c4cn(-c5ccc(NC(=O)CCN6CCCC6)cc5)nn4)c3)nn2)cc1	4.876	4.876
CHEMBL4526267	2	O=C(CCN1CCCCC1)Nc1ccc(-n2cc(-c3cccc(-c4cn(-c5ccc(NC(=O)CCN6CCCCC6)cc5)nn4)c3)nn2)cc1	4.767	4.767
CHEMBL397768	1	CCN(CC)CCC(=O)Nc1ccc(-n2cc(-c3cccc(-c4cn(-c5ccc(NC(=O)CCN(CC)CC)cc5)nn4)c3)nn2)cc1	4.629	4.629