Compound,ZINC_ID,SMILES,HTR2A Ki (nM),DRD2 Ki (nM),HRH1 Ki (nM),KOR Ki (nM),MOR Ki (nM),KOR EC50 (nM),MOR EC50 (nM),Vendor,Vendor ID
1,ZINC000055405229,C=CCn1cc(CN[C@H](C)Cn2ccc3ccccc32)c(C)n1,7259,>10000,>10000,,,,,ChemBridge,96052825
2,ZINC000020207431,Cc1cccnc1CN1CCN(Cc2c[nH]c(-c3ccccc3)n2)CC1,1408,>10000,940,,,,,ChemBridge,20436660
3,ZINC000042976658,C[C@@H](COc1ccccc1)N1CCC[C@H](C(=O)c2cccnc2)C1,>10000,>10000,1626,,,,,ChemBridge,40761375
4,ZINC000063483054,Cc1cc(CN2CCN(C[C@H](O)c3ccc(C)c(C)c3)CC2)no1,4590,>10000,>10000,,,,,Enamine-REAL,Z839838210
5,ZINC000012585531,Cc1oc(-c2ccco2)nc1CN(C)C[C@@H]1Cc2ccccc2O1,1784,5698,>10000,,,,,ChemBridge,29009472
5a,ZINC000012706615,COC(=O)c1ccc(-c2nc(CN(C)C[C@@H]3Cc4ccccc4O3)c(C)o2)cc1,> 10000,> 10000,2758,,,,,ChemBridge,48955575
5b,ZINC000012762043,CO[C@@H]1CCCN(Cc2nc(-c3cccc(Oc4ccccc4)c3)oc2C)C1,> 10000,> 10000,3265,,,,,ChemBridge,40093304
5c,ZINC000012713689,COc1ccc(-c2nc(CN(C)C[C@@H]3Cc4ccccc4O3)c(C)o2)cc1C,> 10000,6787,> 10000,,,,,ChemBridge,58985298
5d,ZINC000012756473,Cc1oc(-c2cccc(F)c2F)nc1CN(C)C[C@@H]1Cc2ccccc2O1,2033,> 10000,> 10000,,,,,ChemBridge,39316735
5e,ZINC000019113259,Cc1ccc(-c2nc(CN(C)C[C@@H]3Cc4ccccc4O3)c(C)o2)s1,4554,> 10000,> 10000,,,,,ChemBridge,11770919
5f,ZINC000067654601,Cc1oc(-c2ccc3ccccc3c2)nc1CN1CCO[C@H](CCN)C1,934,1522,1866,,,,,ChemBridge,26497705
5g,ZINC000019837132,Cc1oc(-c2ccco2)nc1CN1CCN([C@@H]2CCc3ccccc3C2)CC1,53,1245,125,,,,,ChemBridge,16212909
6,ZINC000019372191,O=C(CCN1CCN(Cc2ccccc2)CC1)Nc1nccs1,>10000,>10000,0.8,,,,,Vitas,STK757185
7,ZINC000063651822,Cc1ccc([C@@H](O)CN2CCN(c3ncccc3C#N)CC2)cc1C,4476,>10000,2103,,,,,Enamine-REAL, Z851308604
8,ZINC000024882708,CC(=O)N(Cc1cccnc1)C1CCN(CCc2ccccn2)CC1,>10000,>10000,2096,,,,,Peakdale,1012335
9,ZINC000064402001,c1ccc(-c2nc(CN3CCCN(c4nccs4)CC3)co2)cc1,3324,3231,19,,,,,Enamine, Z851414234
10,ZINC000000036656,CCOC(=O)c1c(CNC(C)C)oc2ccc(OC)cc12,>10000,>10000,6500,,,,,Scientific Exchange, POD_04/0265
11,ZINC000020533469,CCN(CC)CC1=C/C(=N\O)c2cccnc2C1=O,>10000,>10000,>10000,,,,,Vitas-M, STK865890
12,ZINC000058355688,N#Cc1c(CN2CCN(CCc3ccccc3)CC2)cn2ccccc12,59,1821,35,,,,,Enamine, T6858734
13,ZINC000095353037,COc1cccc(CNCc2nc(-c3ccccc3)cs2)c1OC,6176,>10000,6653,,,,,Enamine,Z2241962440
14,ZINC000032080342,CN(C)Cc1cccc(CN/C=C2/C(=O)NC(=O)c3ccccc32)c1,2500,7881,>10000,,,,,Enamine-REAL,Z365094382
15,ZINC000012659717,O[C@@H](COCc1cccs1)CN1CCN(c2ccccn2)CC1,>10000,5320,356,,,,,Enamine, T0515-9122
16,ZINC000019781839,c1cncc(CN2CCN(Cc3c[nH]c4ccccc34)CC2)c1,7461,>10000,425,,,,,TimTec,ST042066
17,ZINC000055253816,Fc1cccc(CN2CCN(Cc3ccc(-c4ccn[nH]4)o3)CC2)c1,8541,>10000,5920,,,,,ChemBridge,57435167
18,ZINC000012199739,CN1CCC[C@H]1C(=O)Nc1cccc(-n2cccn2)c1,5596,>10000,>10000,,,,,ChemBridge,24957430
19,ZINC000063994913,CCN(CCc1ccccn1)Cc1csc(C2CCCC2)n1,793,5947,>10000,,,,,Enamine, Z929819188
19a,ZINC000044917935,CC(C)(C)c1nc(CN2CCN(Cc3ccccn3)CC2)cs1,> 10000,> 10000,1191,,,,,Enamine,Z382758186
19b,ZINC000069897074,CC(C)c1nc(CN2CC[C@H](c3ccccc3)C2)cs1,282,3129,322,,,,,Enamine,Z940689714
19c,ZINC000069894510,CCCc1nc(CN2CC[C@H](c3ccccc3)C2)cs1,423,5044,310,,,,,Enamine,Z940690644
20,ZINC000024882377,COCCN(C(C)=O)C1CCN(CCc2cccs2)CC1,>10000,>10000,185,,,,,Peakdale,1012293
21,ZINC000053561601,C[C@H](CNc1cncc(Cl)n1)N1CCN(c2ccccc2)CC1,55,334,1144,,,,,Enamine-REAL, Z805404220
21a,ZINC000066468290,Fc1ccccc1N1CCN(CCCNc2cncc(Cl)n2)CC1,99,37,134,,,,,Enamine – REAL,Z1159140604
21b,ZINC000053573655,Clc1cncc(NCCCCN2CCN(c3ccccc3)CC2)n1,136,53,32,,,,,Enamine – REAL,Z805413104
21c,ZINC000064905944,Clc1cncc(NCCCN2CCN(c3ccccc3)CC2)n1,29,2187,40,,,,,Enamine – REAL,Z805401784
21d,ZINC000053558688,Cc1cccc(N2CCN(CCNc3cncc(Cl)n3)CC2)c1,> 10000,> 10000,2455,,,,,Enamine – REAL,Z805400530
21e,ZINC000053560428,Fc1ccc(N2CCN(CCNc3cncc(Cl)n3)CC2)cc1,102,3420,302,,,,,Enamine – REAL,Z805402794
22,ZINC000063381324,C#CCN(Cc1csc(CCC)n1)Cc1ccco1,4124,>10000,>10000,,,,,Enamine, Z915008612
23,ZINC000019791225,Cc1ccn(CCN2CCC(Cc3ccccc3F)CC2)n1,334,2233,280,,,,,ChemBridge,60791814
24,ZINC000058138264,O=C(c1cc(Cl)cc(Cl)c1)N1CCN(C[C@@H]2CCCO2)CC1,>10000,>10000,10000,,,,,Enamine-REAL,Z32809729
25,ZINC000025409567,C[C@H]1CN(CCCNC(=O)CN2CCc3ccccc3C2)C[C@@H](C)O1,3430,3195,>10000,,,,,Enamine,Z265447104
26,ZINC000015076127,CCCc1noc(CN2CCC[C@H](C(=O)c3ccccn3)C2)n1,>10000,>10000,>10000,,,,,ChemBridge,97103317
27,ZINC000033028377,O=C(Cc1ccccc1F)N1CCN(C[C@H]2CCCO2)CC1,>10000,>10000,>10000,,,,,Enamine,T6294578
28,ZINC000057885859,Clc1cccc(Cl)c1CN1CCN(C[C@@H]2CCCO2)CC1,>10000,8774,>10000,,,,,Enamine,Z382743072
29,ZINC000048235265,COc1ccc([C@H](O)CN2CCN(Cc3cc(C)no3)CC2)cc1,>10000,8429,>10000,,,,,FCH Group,FCG641894779
30,ZINC000072268948,O=C(C[C@H]1C=CCC1)N1CCN([C@H]2CCC[C@H]2O)CC1,>10000,>10000,>10000,,,,,Enamine,Z1143001626
31,ZINC000071880639,Cc1cc(C)n(C2CN(CCCc3nc(-c4ccccc4)no3)C2)n1,3654,5596,2683,,,,,Enamine,Z1142780328
32,ZINC000095946704,COCCNC(=O)CN1CCN(c2cc(C)cc3ncnn23)CC1,>10000,>10000,>10000,,,,,Enamine,Z196140812
33,ZINC000065589455,Cc1ccc(OC[C@H](O)CN2CCC(Cn3cccn3)CC2)cc1,808,>10000,81,27168,,,,Chembridge,94233349
34,ZINC000070007764,Cc1cc(NC(=O)CCN2CCN([C@@H](C)c3cccnc3)CC2)no1,>10000,8404,1706,,,,,Enamine-REAL,Z1230399762
35,ZINC000065255278,CCOc1ccc([C@H](O)CN2CCN(c3ccccc3F)CC2)cc1,2268,1996,718,,,,,Vitas,STL131099
36,ZINC000069413743,N#Cc1ccc(OC[C@H](O)CN2CCC(Cn3cccn3)CC2)cc1,>10000,6442,1271,,,,,Enamine,Z1139486369
37,ZINC000069777259,Cc1cnn(CCCCCN2CCN(c3cc(C#N)ccn3)CC2)c1,951,>10000,182,,,,,Enamine-REAL,Z1127174159
38,ZINC000067817126,O=C(CO)NC[C@H]1CCN(Cc2csc(-c3ccccc3)n2)C1,4049,4918,2562,,,,,Chembridge,45543729
39,ZINC000068048611,O[C@@H](COC[C@@H]1CCCO1)CN1CCN(c2ccccc2F)CC1,1443,7745,4241,,,,,Enamine-REAL, Z31372773
40,ZINC000029712010,Cc1cc(NC(=O)C2CCN(CCOc3cccc(F)c3)CC2)no1,1970,>10000,1003,,,,,Enamine-REAL,Z399519214
41,ZINC000019148370,Cc1cc(CCN2CCC([C@@H](O)c3cccs3)CC2)on1,1076,>10000,>10000,,,,,Chembridge,45505064
42,ZINC000063770987,Cc1cccc(N2CCN(CCCNC(=O)c3cn[nH]c3C)CC2)c1,33,1606,44,27181,,,,Enamine-REAL, Z845572424
43,ZINC000053420081,CC(C)(C)OC[C@H](O)CN1CCN(Cc2ccc(Cl)s2)CC1,1561,>10000,271,,,,,Enamine-REAL, Z169282432
44,ZINC000032768642,N#Cc1ccc(OC[C@H](O)CN2CCN(C[C@@H]3CCCO3)CC2)cc1,>10000,>10000,6792,,,,,Enamine-REAL,Z168956824
45,ZINC000055307836,C=CCN(Cc1ccc(C)s1)Cc1[nH]cnc1C,6580,>10000,4709,,,,,Chembridge,66860084
46,ZINC000072253360,Cc1cccc(OCCN2CCN(C[C@@H]3CN(C)CCO3)C[C@@H]2C)c1,>10000,>10000,>10000,,,,,Enamine-REAL,Z1139488231
47,ZINC000069896206,COC[C@@H](C)N1CCN(c2cccc(F)c2C#N)CC1,3474,6912,1110,,,,,Enamine-REAL,Z1127123838
48,ZINC000053420088,CC(C)(C)OC[C@H](O)CN1CCN(Cc2cccs2)CC1,8698,>10000,6540,,,,,Enamine-REAL ,Z169297366
49,ZINC000022594095,CN1CCN(CCCNC(=O)c2cc(=O)c3ccccc3[nH]2)CC1, > 10000,3683, > 10000,,,,,Aldrich,R736341
50,ZINC000040541020,Cc1ccc(-c2cc(C(=O)NCCCCN3CCOCC3)n[nH]2)s1,5434, > 10000, > 10000,,,,,Enamine,Z435154232
51,ZINC000065607647,CN1CCN(c2ccccc2CNC(=O)c2ccccc2Cl)CC1, > 10000, > 10000, > 10000,,,,,Enamine,Z1118792946
52,ZINC000048355639,CC(=O)N1CCc2cc(C(=O)NCCCN3CCN(C)CC3)ccc21, > 10000, > 10000, > 10000,,,,,Enamine-REAL,Z236844394
53,ZINC000042752112,CN1CCN(CCCCNC(=O)c2cn3ccccc3n2)CC1, > 10000, > 10000, > 10000,,,,,Enamine-REAL,Z404936834
54,ZINC000041443127,CCN1CCN(CCCNC(=O)c2ccc(F)cc2Cl)CC1, > 10000, > 10000, > 10000,,,,,Enamine-REAL,Z405829664
55,ZINC000019831604,Clc1ccccc1OCCCCN1CCNCC1, > 10000, > 10000, > 10000,,,,,ChemBridge,7019591
101,ZINC000068408255,CN(Cc1cnn(C)c1)C(=O)NCCN1Cc2ccccc2C1,,,,14400,3040,,,Enamine,Z910339520
102,ZINC000044913867,Nc1nc(Cl)cc(NC[C@@H](O)CN2CCc3ccccc3C2)n1,,,,2930,10200,,,Enamine,Z368555620
103,ZINC000068387316,CNC(=O)C1(C(=O)NCC(C)(C)N[C@@H](C)c2ccccc2)CC1,,,,4670,> 100000,,,Enamine-REAL,Z1167720886
104,ZINC000068570285,COCCN1C[C@@H](C(=O)NCc2cn3c(C)cccc3n2)CC1=O,,,,> 100000,> 100000,,,Enamine,Z1168079331
105,ZINC000068255712,COCc1cccc(C(=O)NCCN2Cc3ccccc3C2)c1,,,,> 100000,> 100000,,,Enamine,Z908535264
106,ZINC000043714067,CN(C)[C@H](CNC(=O)Nc1ccc(C(N)=O)cc1)c1cccs1,,,,1810,478,17000,5210,Enamine-REAL,Z858151114
107,ZINC000053629583,O=C(NCCc1c[nH]cn1)[C@H]1Sc2ccccc2[C@H]1Cl,,,,> 100000,> 100000,,,Vitas,STL174439
108,ZINC000045076626,O=C(NCCN1CCc2ccccc2C1)c1ccc(O)c(Cl)c1,,,,> 100000,1290,,,Enamine,Z333694726
109,ZINC000055359151,NC(=O)CCn1cc(CN[C@@H]2CCOC2)c2ccccc21,,,,>100000,>100000,,,ChemBridge,78794870
110,ZINC000069181132,CN(C)[C@H](CNC(=O)c1c[nH]nc1-c1ccccc1)c1cccs1,,,,10500,2470,,,Enamine,Z252289744
111,ZINC000069067765,C[C@H](c1ccco1)N(C)CC(=O)N1CCC(C(N)=O)CC1,,,,> 100000,8690,,,Enamine,Z921774742
112,ZINC000067983399,C[C@@H](Cn1cncn1)NC1CCN(Cc2cccc(O)c2)CC1,,,,> 100000,> 100000,,,ChemBridge,98214881
113,ZINC000067847468,Cc1ccc2nc(CNCc3nnc4n3CCCCC4)[nH]c2c1C,,,,3140,6920,,,ChemBridge,49665609
114,ZINC000047872495,CN(C)[C@H](CNC(=O)C1CCN(C(N)=O)CC1)c1cccs1,,,,2690,2430,,12300,Enamine,Z220792438
115,ZINC000069597222,NS(=O)(=O)c1ccc(OCCN2CCc3cncnc3C2)cc1,,,,> 100000,> 100000,,,Enamine-REAL,Z1139230237
116,ZINC000058265334,CN(Cc1ccccc1)C(=O)CN1CCC(c2cc[nH]n2)CC1,,,,> 100000,> 100000,,,Enamine,Z989735496
117,ZINC000066939732,NC(=O)[C@H](NC1CCN(Cc2ccccn2)CC1)c1ccc(F)cc1,,,,> 100000,45700,,,Enamine,Z1070879580
118,ZINC000069532007,CC(=O)N[C@H](CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1C)c1ccccc1,,,,> 100000,> 100000,,,Enamine-REAL,Z1139330092
119,ZINC000025423862,C[C@H](C(=O)N1CCC[C@@H](C(N)=O)C1)N1CCN(c2ccccc2)CC1,,,,> 100000,> 100000,,,Enamine,Z265471210
120,ZINC000048345561,NC(=O)c1ccc(N2CCCN(Cc3ccc(F)cc3)CC2)nc1,,,,11100,5700,,,Enamine-REAL,Z219347482
121,ZINC000054119195,Cc1ccc2nc(CNC(=O)c3c[nH]c4ccccc4c3=O)cn2c1,,,,> 100000,> 100000,,,Enamine,Z806546674
122,ZINC000052469366,Nc1nc(Cl)cc(NC2CCN(Cc3ccccc3F)CC2)n1,,,,5560,> 100000,,,Enamine,Z646344534
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