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CompoundTarget IDProtein nameProtein familyGene symbolGene IDOrganismScoreRank

[1] Untitled

Original SMILES:
O=C(NCC1CC1)NC2=CC(NC3=CC=CC(N(C)C)=C3)=CC(C4=CN(C(C)C)N=C4)=C2

Prepared SMILES:
O=C(Nc1cc(Nc2cccc(c2)N(C)C)cc(c1)c1cnn(c1)C(C)C)NCC1CC1

Q136395-hydroxytryptamine receptor 4 (5-HT-4) (5-HT4) (Serotonin receptor 4)G-protein coupled receptor 1 familyHTR43360;Homo sapiens (Human)3.893361
P32239Gastrin/cholecystokinin type B receptor (CCK-B receptor) (CCK-BR) (Cholecystokinin-2 receptor) (CCK2-R)G-protein coupled receptor 1 familyCCKBR887;Homo sapiens (Human)3.598552
P14416D(2) dopamine receptor (Dopamine D2 receptor)G-protein coupled receptor 1 familyDRD21813;Homo sapiens (Human)3.307533
P49286Melatonin receptor type 1B (Mel-1B-R) (Mel1b receptor)G-protein coupled receptor 1 familyMTNR1B4544;Homo sapiens (Human)3.270824
P24863Cyclin-C (SRB11 homolog) (hSRB11)Cyclin family, Cyclin C subfamilyCCNC892;Homo sapiens (Human)3.03945
P08581Hepatocyte growth factor receptor (HGF receptor) (EC 2.7.10.1) (HGF/SF receptor) ...Protein kinase superfamily, Tyr protein kinase familyMET4233;Homo sapiens (Human)3.019956
P35968Vascular endothelial growth factor receptor 2 (VEGFR-2) (EC 2.7.10.1) (Fetal ...Protein kinase superfamily, Tyr protein kinase family, CSF-1/PDGF receptor subfamilyKDR3791;Homo sapiens (Human)2.769457
Q15910Histone-lysine N-methyltransferase EZH2 (EC 2.1.1.43) (ENX-1) (Enhancer of zeste homolog ...Class V-like SAM-binding methyltransferase superfamily, Histone-lysine methyltransferase family, EZ subfamilyEZH22146;Homo sapiens (Human)2.63268
Q15761Neuropeptide Y receptor type 5 (NPY5-R) (NPY-Y5 receptor) (NPYY5-R) (Y5 ...G-protein coupled receptor 1 familyNPY5R4889;Homo sapiens (Human)2.629599
P48039Melatonin receptor type 1A (Mel-1A-R) (Mel1a receptor)G-protein coupled receptor 1 familyMTNR1A4543;Homo sapiens (Human)2.5957710
P366397,8-dihydro-8-oxoguanine triphosphatase (EC 3.6.1.55) (2-hydroxy-dATP diphosphatase) (EC 3.6.1.56) (8-oxo-dGTPase) (Nucleoside ...Nudix hydrolase familyNUDT14521;Homo sapiens (Human)2.5955611
P19099Cytochrome P450 11B2, mitochondrial (Aldosterone synthase) (ALDOS) (EC 1.14.15.4) (EC ...Cytochrome P450 familyCYP11B21585;Homo sapiens (Human)2.466812
O43570Carbonic anhydrase 12 (EC 4.2.1.1) (Carbonate dehydratase XII) (Carbonic anhydrase ...Alpha-carbonic anhydrase familyCA12771;Homo sapiens (Human)2.4502213
P42336Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PI3-kinase subunit alpha) ...PI3/PI4-kinase familyPIK3CA5290;Homo sapiens (Human)2.3786914
O00519Fatty-acid amide hydrolase 1 (EC 3.5.1.99) (Anandamide amidohydrolase 1) (Oleamide ...Amidase familyFAAH2166;Homo sapiens (Human)2.3496715
P48736Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (PI3-kinase subunit gamma) ...PI3/PI4-kinase familyPIK3CG5294;Homo sapiens (Human)2.3350116
P11511Aromatase (EC 1.14.14.14) (CYPXIX) (Cytochrome P-450AROM) (Cytochrome P450 19A1) (Estrogen ...Cytochrome P450 familyCYP19A11588;Homo sapiens (Human)2.2893517
P05067Amyloid-beta precursor protein (APP) (ABPP) (APPI) (Alzheimer disease amyloid protein) ...APP familyAPP351;Homo sapiens (Human)2.2613818
P282235-hydroxytryptamine receptor 2A (5-HT-2) (5-HT-2A) (Serotonin receptor 2A)G-protein coupled receptor 1 familyHTR2A3356;Homo sapiens (Human)2.1936419
Q9Y5N1Histamine H3 receptor (H3R) (HH3R) (G-protein coupled receptor 97)G-protein coupled receptor 1 familyHRH311255;Homo sapiens (Human)2.1879420
P35372Mu-type opioid receptor (M-OR-1) (MOR-1) (Mu opiate receptor) (Mu opioid ...G-protein coupled receptor 1 familyOPRM14988;Homo sapiens (Human)2.1839721
Q16790Carbonic anhydrase 9 (EC 4.2.1.1) (Carbonate dehydratase IX) (Carbonic anhydrase ...Alpha-carbonic anhydrase familyCA9768;Homo sapiens (Human)2.1799422
P15056Serine/threonine-protein kinase B-raf (EC 2.7.11.1) (Proto-oncogene B-Raf) (p94) (v-Raf murine ...Protein kinase superfamily, TKL Ser/Thr protein kinase family, RAF subfamilyBRAF673;Homo sapiens (Human)2.1422923
O00329Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (PI3-kinase subunit delta) ...PI3/PI4-kinase familyPIK3CD5293;Homo sapiens (Human)2.1150924
Q8NER1Transient receptor potential cation channel subfamily V member 1 (TrpV1) ...Transient receptor (TC 1.A.4) family, TrpV subfamily, TRPV1 sub-subfamilyTRPV17442;Homo sapiens (Human)2.0488625
P34913Bifunctional epoxide hydrolase 2 [Includes: Cytosolic epoxide hydrolase 2 (CEH) ...AB hydrolase superfamily, Epoxide hydrolase familyEPHX22053;Homo sapiens (Human)2.0340426
Q13547Histone deacetylase 1 (HD1) (EC 3.5.1.98)Histone deacetylase family, HD type 1 subfamilyHDAC13065;Homo sapiens (Human)2.0069627
P04792Heat shock protein beta-1 (HspB1) (28 kDa heat shock protein) ...Small heat shock protein (HSP20) familyHSPB13315;Homo sapiens (Human)1.9905628
P41594Metabotropic glutamate receptor 5 (mGluR5)G-protein coupled receptor 3 familyGRM52915;Homo sapiens (Human)1.9891729
O14965Aurora kinase A (EC 2.7.11.1) (Aurora 2) (Aurora/IPL1-related kinase 1) ...Protein kinase superfamily, Ser/Thr protein kinase family, Aurora subfamilyAURKA6790;Homo sapiens (Human)1.8894730
P41145Kappa-type opioid receptor (K-OR-1) (KOR-1)G-protein coupled receptor 1 familyOPRK14986;Homo sapiens (Human)1.8449731
Q9UBN7Histone deacetylase 6 (HD6) (EC 3.5.1.98)Histone deacetylase family, HD type 2 subfamilyHDAC610013;Homo sapiens (Human)1.8403532
P35462D(3) dopamine receptor (Dopamine D3 receptor)G-protein coupled receptor 1 familyDRD31814;Homo sapiens (Human)1.8395333
O43613Orexin receptor type 1 (Ox-1-R) (Ox1-R) (Ox1R) (Hypocretin receptor type ...G-protein coupled receptor 1 familyHCRTR13061;Homo sapiens (Human)1.8306234
P56704Protein Wnt-3aWnt familyWNT3A89780;Homo sapiens (Human)1.7988335
P09960Leukotriene A-4 hydrolase (LTA-4 hydrolase) (EC 3.3.2.6) (Leukotriene A(4) hydrolase)Peptidase M1 familyLTA4H4048;Homo sapiens (Human)1.7973236
P00533Epidermal growth factor receptor (EC 2.7.10.1) (Proto-oncogene c-ErbB-1) (Receptor tyrosine-protein ...Protein kinase superfamily, Tyr protein kinase family, EGF receptor subfamilyEGFR1956;Homo sapiens (Human)1.7637137
P25025C-X-C chemokine receptor type 2 (CXC-R2) (CXCR-2) (CDw128b) (GRO/MGSA receptor) ...G-protein coupled receptor 1 familyCXCR23579;Homo sapiens (Human)1.7142138
P42338Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (PI3-kinase subunit beta) ...PI3/PI4-kinase familyPIK3CB5291;Homo sapiens (Human)1.6983339
O95180Voltage-dependent T-type calcium channel subunit alpha-1H (Low-voltage-activated calcium channel alpha1 ...Calcium channel alpha-1 subunit (TC 1.A.1.11) family, CACNA1H subfamilyCACNA1H8912;Homo sapiens (Human)1.6962740
Q02127Dihydroorotate dehydrogenase (quinone), mitochondrial (DHOdehase) (EC 1.3.5.2) (Dihydroorotate oxidase)Dihydroorotate dehydrogenase family, Type 2 subfamilyDHODH1723;Homo sapiens (Human)1.6835541
P089085-hydroxytryptamine receptor 1A (5-HT-1A) (5-HT1A) (G-21) (Serotonin receptor 1A)G-protein coupled receptor 1 family, 5-hydroxytryptamine receptor subfamily, HTR1A sub-subfamilyHTR1A3350;Homo sapiens (Human)1.6687742
Q06187Tyrosine-protein kinase BTK (EC 2.7.10.2) (Agammaglobulinemia tyrosine kinase) (ATK) (B-cell ...Protein kinase superfamily, Tyr protein kinase family, TEC subfamilyBTK695;Homo sapiens (Human)1.6572443
P460985-hydroxytryptamine receptor 3A (5-HT3-A) (5-HT3A) (5-hydroxytryptamine receptor 3) (5-HT-3) (5-HT3R) ...Ligand-gated ion channel (TC 1.A.9) family, 5-hydroxytryptamine receptor (TC 1.A.9.2) ...HTR3A3359;Homo sapiens (Human)1.6549544
P04626Receptor tyrosine-protein kinase erbB-2 (EC 2.7.10.1) (Metastatic lymph node gene ...Protein kinase superfamily, Tyr protein kinase family, EGF receptor subfamilyERBB22064;Homo sapiens (Human)1.6510845
P00915Carbonic anhydrase 1 (EC 4.2.1.1) (Carbonate dehydratase I) (Carbonic anhydrase ...Alpha-carbonic anhydrase familyCA1759;Homo sapiens (Human)1.6359146
Q99705Melanin-concentrating hormone receptor 1 (MCH receptor 1) (MCH-R1) (MCHR-1) (G-protein ...G-protein coupled receptor 1 familyMCHR12847;Homo sapiens (Human)1.633647
P25098Beta-adrenergic receptor kinase 1 (Beta-ARK-1) (EC 2.7.11.15) (G-protein coupled receptor ...Protein kinase superfamily, AGC Ser/Thr protein kinase family, GPRK subfamilyGRK2156;Homo sapiens (Human)1.610248
Q9UM73ALK tyrosine kinase receptor (EC 2.7.10.1) (Anaplastic lymphoma kinase) (CD ...Protein kinase superfamily, Tyr protein kinase family, Insulin receptor subfamilyALK238;Homo sapiens (Human)1.5974649
P42345Serine/threonine-protein kinase mTOR (EC 2.7.11.1) (FK506-binding protein 12-rapamycin complex-associated protein ...PI3/PI4-kinase familyMTOR2475;Homo sapiens (Human)1.5754550

Job Information

Job IDSubmitted datePrediction typeMethodNetworkMolecular fingerprintOther parameter(s)Score matrix
194782025-11-27
15:36:11		Target proteinsWeighted Substructure-Drug-Target Network-Based Inference (wSDTNBI)Global drug-target interaction (DTI) network (version 2020)Morgan fingerprint, similar to FCFP_4 Downloadα = 0.4, β = 0.2, γ = -0.5, k = 2, Top 50Download

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