QuartataWeb 1.0

28 known interactions (drugs) of input target (BACE1): Beta-secretase 1

No.	Group	Type	Drug ID	Drug Name	SMILES ⇨ TargetHunter
1	Experimental	SmallMoleculeDrug	DB07736	(2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2-carboxamide	[H][C@]1(CN(CC2=CC=C(F)C=C2)CCN1)C(=O)NCCS
2	Experimental	SmallMoleculeDrug	DB07994	N~3~-[5-(1H-INDOL-6-YL)-2-(PYRIDIN-2-YLMETHOXY)BENZYL]PYRIDINE-2,3-DIAMINE	NC1=NC=CC=C1NCC1=C(OCC2=NC=CC=C2)C=CC(=C1)C1=CC2=C(C=CN2)C=C1
3	Experimental	SmallMoleculeDrug	DB07346	4-(2-aminoethyl)-2-ethylphenol	CCC1=CC(CCN)=CC=C1O
4	Experimental	SmallMoleculeDrug	DB06930	N-[amino(imino)methyl]-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide	NC(=N)NC(=O)CN1C(=CC=C1C1=CC=CC=C1)C1=CC=CC=C1
5	Experimental	SmallMoleculeDrug	DB07415	4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine	[H][C@@](CC1=CC(=CC=C1OC)[N+]([O-])=O)(C1=CNC(N)=N1)C1=CC=C(OC)C(F)=C1
6	Experimental	SmallMoleculeDrug	DB07206	6-[2-(1H-INDOL-6-YL)ETHYL]PYRIDIN-2-AMINE	NC1=NC(CCC2=CC=C3C=CNC3=C2)=CC=C1
7	Experimental	SmallMoleculeDrug	DB07019	N-[(5R,14R)-5-AMINO-5,14-DIMETHYL-4-OXO-3-OXA-18-AZATRICYCLO[15.3.1.1~7,11~]DOCOSA-1(21),7(22),8,10,17,19-HEXAEN-19-YL]-N-METHYLMETHANESULFONAMIDE	[H][C@@]1(C)CCC2=CC(C[C@@](C)(N)C(=O)OCC3=CC(CC1)=NC(=C3)N(C)S(C)(=O)=O)=CC=C2
8	Investigational	SmallMoleculeDrug	DB06073	CTS-21166	NA
9	Investigational	SmallMoleculeDrug	DB12285	Verubecestat	CN1C(N)=N[C@@](C)(CS1(=O)=O)C1=CC(NC(=O)C2=CC=C(F)C=N2)=CC=C1F
10	Experimental	SmallMoleculeDrug	DB07735	N-[1-(2,6-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide	COC1=CC=CC(OC)=C1CN1CCC(CC1)NC(=O)CCCS
11	Experimental	SmallMoleculeDrug	DB07519	(6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one	COC1=CC(=CC=C1)C1=CC(CC[C@]2(C)CC(=O)N(C)C(N)=N2)=CC=C1
12	Experimental	SmallMoleculeDrug	DB07284	N~3~-(3-PYRIDIN-3-YLBENZYL)PYRIDINE-2,3-DIAMINE	NC1=NC=CC=C1NCC1=CC=CC(=C1)C1=CN=CC=C1
13	Experimental	SmallMoleculeDrug	DB07345	4-(2-aminoethyl)-2-cyclohexylphenol	NCCC1=CC=C(O)C(=C1)C1CCCCC1
14	Experimental	SmallMoleculeDrug	DB07738	N-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide	COC1=C(OC)C(CN2CCC(CC2)NC(=O)CCCS)=CC(Br)=C1
15	Experimental	SmallMoleculeDrug	DB07993	N~3~-[3-(1H-INDOL-6-YL)BENZYL]PYRIDINE-2,3-DIAMINE	NC1=NC=CC=C1NCC1=CC=CC(=C1)C1=CC2=C(C=CN2)C=C1
16	Experimental	SmallMoleculeDrug	DB07535	2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one	NC1=NC(CCC2=CC3=C(C=CN3)C=C2)=CC(=O)N1
17	Experimental	SmallMoleculeDrug	DB07303	N~3~-[3-(5-METHOXYPYRIDIN-3-YL)BENZYL]PYRIDINE-2,3-DIAMINE	COC1=CN=CC(=C1)C1=CC(CNC2=CC=CN=C2N)=CC=C1
18	Experimental	SmallMoleculeDrug	DB08749	3-(2-AMINO-6-BENZOYLQUINAZOLIN-3(4H)-YL)-N-CYCLOHEXYL-N-METHYLPROPANAMIDE	CN(C1CCCCC1)C(=O)CCN1CC2=CC(=CC=C2N=C1N)C(=O)C1=CC=CC=C1
19	Experimental	SmallMoleculeDrug	DB07175	N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide	CC1=CC=C(NC2=CC(=NC=N2)C2=CC=CC=C2)C=C1NS(C)(=O)=O
20	Experimental	SmallMoleculeDrug	DB02378	MMI-175	[H][C@@](C)(C[C@]([H])(O)[C@]([H])(CC(C)C)N=C(O)[C@]1([H])CC(O)=NCCCCCCOC(O)=N[C@@]([H])(C(C)C)C(O)=N1)C(O)=N[C@@]([H])(C(C)C)C(O)=NCC1=CC=CC=C1
21	Experimental	SmallMoleculeDrug	DB07737	(2S)-4-(4-fluorobenzyl)-N-(3-sulfanylpropyl)piperazine-2-carboxamide	[H][C@]1(CN(CC2=CC=C(F)C=C2)CCN1)C(=O)NCCCS
22	Experimental	SmallMoleculeDrug	DB07734	N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide	SCCCC(=O)NC1CCN(CC2=CC=CC=C2)CC1
23	Experimental	SmallMoleculeDrug	DB07573	(2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol	[H][C@@](O)(COC1=C(C)C=CC(C)=C1)CN1CCOCC1
24	Experimental	SmallMoleculeDrug	DB07281	N~3~-BENZYLPYRIDINE-2,3-DIAMINE	NC1=NC=CC=C1NCC1=CC=CC=C1
25	Experimental	SmallMoleculeDrug	DB07245	6-[2-(3'-METHOXYBIPHENYL-3-YL)ETHYL]PYRIDIN-2-AMINE	COC1=CC=CC(=C1)C1=CC(CCC2=CC=CC(N)=N2)=CC=C1
26	Experimental	SmallMoleculeDrug	DB07089	N-[amino(imino)methyl]-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)-3-thienyl]acetamide	CCCOC1=CC=C(C=C1)C1=CSC(=C1CC(=O)NC(N)=N)C1=CC=CC=C1Cl
27	Experimental	SmallMoleculeDrug	DB07874	(6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one	COC1=CC(=CC=C1)C1=CC(=CC=C1)[C@]1(C)CC(=O)N(C)C(N)=N1
28	Experimental	SmallMoleculeDrug	DB07110	4-(4-FLUOROBENZYL)PIPERIDINE	FC1=CC=C(CC2CCNCC2)C=C1

20 predicted interactions (drugs) of input target (BACE1): Beta-secretase 1

No.	Group	Type	Drug ID	Drug Name	SMILES ⇨ TargetHunter	Confidence score
1	Approved; Investigational	SmallMoleculeDrug	DB12010	Fostamatinib	COC1=CC(NC2=NC=C(F)C(NC3=NC4=C(OC(C)(C)C(=O)N4COP(O)(O)=O)C=C3)=N2)=CC(OC)=C1OC	45.1%
2	Approved	SmallMoleculeDrug	DB00852	Pseudoephedrine	CN[C@@H](C)[C@@H](O)C1=CC=CC=C1	41.6%
3	Approved; Investigational	SmallMoleculeDrug	DB11638	Artenimol	[H][C@@]1(C)CC[C@@]2([H])[C@@]([H])(C)C([H])(O)O[C@]3([H])O[C@@]4(C)CC[C@]1([H])[C@@]23OO4	36.3%
4	Approved; Vet approved	SmallMoleculeDrug	DB00281	Lidocaine	CCN(CC)CC(=O)NC1=C(C)C=CC=C1C	35.1%
5	Approved	SmallMoleculeDrug	DB00454	Pethidine	CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1	34.5%
6	Approved	SmallMoleculeDrug	DB00514	Dextromethorphan	[H][C@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@]13[H])CCN2C	33.9%
7	Approved	SmallMoleculeDrug	DB01592	Iron	[Fe]	33.4%
8	Approved; Illicit	SmallMoleculeDrug	DB00907	Cocaine	[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)C1=CC=CC=C1)C(=O)OC)N2C	32.8%
9	Experimental	SmallMoleculeDrug	DB07168	[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl}amino)phenyl]acetonitrile	CNC1=NC(NC2=CC=C(CC#N)C=C2)=NC(NC2=NNC(=C2)C2CC2)=C1	31.1%
10	Approved	SmallMoleculeDrug	DB03754	Tromethamine	NC(CO)(CO)CO	29.0%
11	Approved	SmallMoleculeDrug	DB00674	Galantamine	[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3	28.8%
12	Approved	SmallMoleculeDrug	DB00435	Nitric Oxide	[N]=O	28.7%
13	Approved; Investigational	SmallMoleculeDrug	DB09568	Omega-3-carboxylic acids	NA	27.7%
14	Experimental; Investigational	SmallMoleculeDrug	DB01873	Epothilone D	[H]\C(=C(\C)[C@]1([H])C\C([H])=C(C)/CCC[C@]([H])(C)[C@]([H])(O)[C@@]([H])(C)C(=O)C(C)(C)[C@@]([H])(O)CC(=O)O1)C1=CSC(C)=N1	27.5%
15	Approved; Investigational; Nutraceutical	SmallMoleculeDrug	DB00143	Glutathione	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O	27.4%
16	Approved; Investigational	SmallMoleculeDrug	DB00571	Propranolol	CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12	27.3%
17	Approved; Investigational	SmallMoleculeDrug	DB11995	Avatrombopag	OC(=O)C1CCN(CC1)C1=C(Cl)C=C(C=N1)C(=O)NC1=NC(C2=CC(Cl)=CS2)=C(S1)N1CCN(CC1)C1CCCCC1	27.1%
18	Approved; Nutraceutical	SmallMoleculeDrug	DB00156	L-Threonine	C[C@@H](O)[C@H](N)C(O)=O	27.0%
19	Investigational	SmallMoleculeDrug	DB04856	Dexloxiglumide	CCCCCN(CCCOC)C(=O)[C@@H](CCC(O)=O)NC(=O)C1=CC(Cl)=C(Cl)C=C1	26.5%
20	Approved	SmallMoleculeDrug	DB08877	Ruxolitinib	N#CC[C@H](C1CCCC1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1	26.3%