MolecularFormula Strings Spreadsheet

Selected Cell

Cell:

Value:

Foglio1

Compounds	SMILES	%inh. T. brucei @50uM	T. brucei EC50 (uM)	%inh. L. infantum @50uM	L. infantum EC50 (uM)	%inh. T. cruzi @50uM	T. cruzi EC50 (uM)	%inh. CYP1A2 @10uM	%inh. CYP2C19 @10uM	%inh. CYP2C9 @10uM	%inh. CYP2D6 @10uM	%inh. CYP3A4 @10uM	% Mitochondrial toxicity @10uM	%inh. hERG @10uM
Ty-01	O=C(Nc1c2ccc(Cl)c1)NS2(=O)=O	16.4	N/D	34	N/D	0	N/D	30.77	33.93	23.4	10.83	-2.99	23.59	10.26
Ty-02	CN(c(c(S(N1)(=O)=O)c2)cc(Cl)c2Cl)C1=O	44.81	N/D	0	N/D	12.1	N/D	65.65	32.27	20.25	17.76	-5.28	11.6	-23.22
Ty-03	CCCN(C(Nc(cc1)c2cc1Cl)=O)S2(=O)=O	19.61	N/D	6.86	N/D	47.9	N/D	59.17	74.44	5.76	-16.55	-3.4	1.13	1.68
Ty-04	C#CCN(C(Nc(cc1)c2cc1Cl)=O)S2(=O)=O	0	N/D	6.69	N/D	56.7	N/D	29.1	30.57	-4.45	-7.65	-7.15	-6.02	0.43
Ty-05	CCCCN(C(Nc(cc1)c2cc1Cl)=O)S2(=O)=O	0	N/D	16.99	N/D	74.2	N/D	76.97	93.99	55.69	-10.08	20.67	-0.4	-3.7
Ty-06	CN(C)C(N1)=Nc(cccc2)c2S1(=O)=O	12.56	N/D	23.99	N/D	1.37	N/D	26.75	22.73	28.87	11.8	-7.23	15.84	-29.41
Ty-07	NC(NS(c1c2)(=O)=O)=Nc1cc(Cl)c2Cl	7.19	N/D	0	N/D	48.27	N/D	77.23	28.18	12.13	-14.44	-12.52	11.8	-25.1
Ty-08	O=S1(NC(CCl)=Nc2c1cccc2)=O	98.96	3	46.21	N/D	57.46	N/D	27.51	34.44	18.9	21.83	1.01	12.22	-14.75
Ty-09	[O-][N+](c(cc1)ccc1S(Nc1ccccc1)(=O)=O)=O	85.66	>50	-4.66	N/D	13.3	N/D	18.62	106.41	65.53	14.04	4.91	3.61	-10.1
Ty-10	Nc1nc(NS(c(cc2)ccc2[N+]([O-])=O)(=O)=O)nc(N)c1	97.4	>50	9.61	N/D	-7	N/D	11.68	5.72	14.23	-4.25	-20.28	11.79	12.61
Ty-11	[O-][N+](c(cccc1)c1S(NC(C(N1)=O)=CNC1=O)(=O)=O)=O	96.76	>50	30.73	N/D	0	N/D	26.13	25.91	27.91	8.31	-0.08	17.73	-5.66
Ty-12	CN(C=C(C(N1C)=O)NS(c(cccc2)c2[N+]([O-])=O)(=O)=O)C1=O	0	N/D	23.38	N/D	0	N/D	23.93	20.44	27.45	20.04	8.08	23.76	-3.15
Ty-13	CN(C1N=CC=CN1)S(c(cc1)ccc1N)(=O)=O	29.83	N/D	34.18	N/D	13	N/D	18.41	-1.37	-27.03	-11.03	-0.32	29.31	-13.97
Ty-14	Nc(cc1)ccc1S(NC(NC(C1)=O)=NC1=O)(=O)=O	0	N/D	22.41	N/D	-4.2	N/D	25.18	6.78	-3.77	-16.45	0.07	25.39	-3.83
Ty-15	Nc(cc1)ccc1S(Nc1nc(N)cc(N)n1)(=O)=O	99.21	N.I.	27.83	N/D	8.58	N/D	22.93	28.03	28.82	14.91	15.31	13.12	15.41
Ty-16	Nc1nc(N)nc(N)c1N(S(c(cc1)ccc1[N+]([O-])=O)(=O)=O)S(c(cc1)ccc1[N+]([O-])=O)(=O)=O	102.13	5.2	24.23	N/D	25.52	N/D	49.17	51.5	57.08	75.53	59.55	23.31	89.27
Ty-17	Nc1nc(N(S(c(cc2)ccc2[N+]([O-])=O)(=O)=O)S(c(cc2)ccc2[N+]([O-])=O)(=O)=O)nc(N)c1	102.97	2.4	-15	N/D	7.14	N/D	23.03	7.91	19.79	20.43	-4.82	10	53.81
Ty-18	CC(Nc(cc1)ccc1S(N(c1c(N)nc(N)nc1N)S(c(cc1)ccc1NC(C)=O)(=O)=O)(=O)=O)=O	94.41	7.12	0	N/D	0	N/D	8.85	1.2	46.32	7.07	-15.18	13.29	130.3
Ty-19	NC(N=C(NC1=O)SCc2ccccc2)=C1NS(c1ccccc1)(=O)=O	56.39	N/D	53.98	N/D	-6	N/D	28.62	21.67	32.45	14.48	31.06	35.8	-1.94
Ty-20	CSC(NC1=O)=NC(N)=C1NS(c1cc(N)ccc1)(=O)=O	26.96	N/D	3.06	N/D	22.01	N/D	22.95	8.13	7.66	4.26	-3.82	10.22	-39.55
Ty-21	CCSC(NC1=O)=NC(N)=C1NS(c(cccc1)c1N)(=O)=O	54.24	N/D	0	N/D	25.98	N/D	21.06	17.77	11.28	12.57	-9.08	10.45	-26.14
Ty-22	CCCCSC(NC1=O)=NC(N)=C1NS(c(cccc1)c1N)(=O)=O	85.71	>50	37.89	N/D	12.19	N/D	31.32	43.68	27.34	21.11	15.01	33.58	-0.2
Ty-23	Nc(cccc1)c1S(NC(C(N1)=O)=C(N)N=C1SCCCc1ccccc1)(=O)=O	52.98	N/D	-16	N/D	14.05	N/D	25.42	15.33	59.75	20.21	30	14.86	-4.86
Ty-24	CN(C(C(N1)=O)=C(N)N=C1SC)S(c1cc(N)ccc1)(=O)=O	46.3	N/D	25.54	N/D	14.21	N/D	28.65	69.53	-52.39	18.94	57.13	20.81	-25.49
Ty-25	CCSC(NC1=O)=NC(N)=C1NS(c1cc(N)ccc1)(=O)=O	39.32	N/D	19.16	N/D	13.17	N/D	28.33	31.97	21.56	0.24	54.62	19.7	-39.98
Ty-26	CCCCSC(NC1=O)=NC(N)=C1NS(c1cc(N)ccc1)(=O)=O	69.85	N/D	47.62	N/D	12.49	N/D	17.35	27.26	19.36	73.56	57.69	12.91	-10.86
Ty-27	CCCCCCSC(NC1=O)=NC(N)=C1NS(c1cc(N)ccc1)(=O)=O	0	N/D	54.13	N/D	-3.28	N/D	31.23	17.32	23.74	43.25	34.03	27.2	-14.53
Ty-28	Nc1cccc(S(NC(C(N2)=O)=C(N)N=C2SCCCc2ccccc2)(=O)=O)c1	39.24	N/D	0	N/D	20.89	N/D	14.84	7.94	45.5	10.71	63.75	10.53	11.36
Ty-29	CCCN(C(C(N1)=O)=C(N)N=C1SCCC)S(c(cccc1)c1[N+]([O-])=O)(=O)=O	87.56	>50	38.32	N/D	21.85	N/D	35.84	50.17	61.07	25.75	73.58	44.24	-4.26
Ty-30	CCCCSC(NC1=O)=NC(N)=C1NS(c1cc([N+]([O-])=O)ccc1)(=O)=O	83.63	N.I.	21.61	N/D	17.88	N/D	25.73	57.73	35.48	83.66	30.85	22.73	16.79
Ty-31	CCCCCCSC(NC1=O)=NC(N)=C1NS(c1cc([N+]([O-])=O)ccc1)(=O)=O	95.09	N.I.	43.01	N/D	3.76	N/D	33.05	30.36	38.06	59.35	31.58	43.22	61.92
Ty-32	NC(N=C(NC1=O)SCC(O)=O)=C1NS(c1cc([N+]([O-])=O)ccc1)(=O)=O	28.88	N/D	-4.78	N/D	20	N/D	21.47	12.8	5.13	-4.73	-12.71	10.47	-10.56
Ty-33	CC(C)CCSC(NC1=O)=NC(N)=C1NS(c1cc([N+]([O-])=O)ccc1)(=O)=O	99.12	>50	1	N/D	10.27	N/D	21.2	23.77	22.79	27.6	21.01	26.92	-4.63
Ty-34	Nc1nc(SCCc2ccccc2)nc(O)c1NS(c1cc([N+]([O-])=O)ccc1)(=O)=O	94.57	>50	15.394	N/D	1.38	N/D	30.53	61.2	62.31	83.85	96.79	50.7	6.08
Ty-35	NC(N=C(NC1=O)SCCCc2ccccc2)=C1NS(c1cc([N+]([O-])=O)ccc1)(=O)=O	98.24	>50	72.68	N/D	-2	N/D	31.52	22	36.42	16.17	50.22	37.53	76.24
Ty-36	CCC(C)SC(NC1=O)=NC(N)=C1NS(c(cc1)ccc1[N+]([O-])=O)(=O)=O	30.48	N/D	-10	N/D	17.2	N/D	22.34	49.92	34.66	31.01	29.87	2.2	-45.23
Ty-37	CC(Nc(cc1)ccc1S(Nc(c(N)nc(SCCCc1ccccc1)n1)c1O)(=O)=O)=O	100	>50	11.908	N/D	1.73	N/D	19.93	12.48	39.93	19.71	35.49	25.37	6.69
Ty-38	CCCN(c(c(N)nc(SCCC)n1)c1OCCC)S(c(cccc1)c1[N+]([O-])=O)(=O)=O	98.42	5.5	90.04	>50	10.45	N/D	38.49	48.56	69.83	27.23	80.33	46.74	3.86
Ty-39	Nc1nc(SCCc2ccccc2)nc(OCCc2ccccc2)c1NS(c1cc([N+]([O-])=O)ccc1)(=O)=O	96.24	6.8	75.36	N/D	17.44	N/D	43.07	17.44	31.22	40.7	5.28	14.81	46.35
Ty-40	Nc1nc(SCCc2ccccc2)nc(OCCc2ccccc2)c1N(CCc1ccccc1)S(c1cc([N+]([O-])=O)ccc1)(=O)=O	95.36	3	95.758	6	43.32	N/D	5	37	48	32	42	2.01	8
Ty-41	Nc1cccc(S(Nc(c(N)nc(SCCc2ccccc2)n2)c2OCCc2ccccc2)(=O)=O)c1	93.19	12.7	56.209	N/D	-7.28	N/D	42.1	2.51	17.25	27.55	21.1	2.04	42.66
Ty-42	Nc1cccc(S(N(CCc2ccccc2)c(c(N)nc(SCCc2ccccc2)n2)c2OCCc2ccccc2)(=O)=O)c1	90.82	7.1	63.029	N/D	38.19	N/D	39.26	36.33	33.5	41.28	13.05	46.43	35.46
Ty-43	C=CCN(c(c(N)nc(SCC=C)n1)c1OCC=C)S(c(cc1)ccc1[N+]([O-])=O)(=O)=O	99.3	4.1	2.7	N/D	45.2	N/D	36.42	74.41	58.59	70.07	97.65	35.03	60.3
Ty-44	CC(Nc(cc1)ccc1S(Nc(c(N)nc(SCCCc1ccccc1)n1)c1OCCCc1ccccc1)(=O)=O)=O	90.6	5.3	-7.23	N/D	0	N/D	33.59	59.44	78.7	66.81	63.14	38.23	-13.56
Ty-45	CC(c(cc1)ccc1NC(C)=O)=O	43.86	N/D	21.51	N/D	7.8	N/D	43.5	7.66	6.02	-15.3	-11.88	24.95	-11.69
Ty-46	Nc1nc(N)nc(N)c1[N+]([O-])=O	6.77	N/D	34	N/D	-2.2	N/D	29.87	30.84	28.95	11.23	-16.24	9.99	-12.1
Ty-47	Nc1c(N)nc(NC(C(F)(F)F)=O)nc1N	52.74	N/D	22.01	N/D	-2	N/D	25.29	32.51	16.71	8.64	0.34	3.95	-0.27