lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc(CCc2nc3ccccc3s2)c(O)nc1C
InChIKey: LZQXQNZBXMSGAI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (RT)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 298.41, ALogP 4.05, HBA 4, HBD 1, PSA 46.01, QED 0.79
Compound (SMILES): CN1CCN(C(=O)n2cc(C(=O)c3ccn4c3CS[C@@H]4c3cccnc3)c3ccc(-c4ccc(F)cc4)cc32)CC1
InChIKey: QHUHHKMQSQGZPW-WJOKGBTCSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding affinity for platelet activating factor receptor using [3H]PAF in rabbit platelet membranes
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 565.67, ALogP 5.88, HBA 7, HBD 0, PSA 63.37, QED 0.25
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C/c4cccc(F)c4)CC3)[C@@H]1CO2
InChIKey: WNCGPEYSCDVJNB-UHRPABQZSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity to the human alpha-2A adrenergic receptor
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 467.54, ALogP 3.29, HBA 7, HBD 0, PSA 55.76, QED 0.62
Compound (SMILES): COc1ccc(-c2sccc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: NDYAJSQDIBXWKL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Compound was evaluated for inhibitory activity against ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 344.46, ALogP 4.49, HBA 4, HBD 0, PSA 43.37, QED 0.7
Compound (SMILES): Cc1ccc(-c2sccc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: HTFWJZUQUXDWIC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 328.46, ALogP 4.79, HBA 3, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
InChIKey: RBSLTMXDXGLXQQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against mitochondrial DBI complex (peripheral benzodiazepine receptor) using primary cultures of glial cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 403.35, ALogP 6.33, HBA 1, HBD 1, PSA 36.1, QED 0.49
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)[nH]c2cc(F)ccc12
InChIKey: RJMKJOKJEILRGD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against mitochondrial DBI complex (peripheral benzodiazepine receptor) using primary cultures of glial cells
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 352.45, ALogP 5.17, HBA 1, HBD 1, PSA 36.1, QED 0.63
Compound (SMILES): COc1cccc2[nH]c(CNC(C)=O)cc12
InChIKey: CGDCGWOJLFRNME-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity was measured against cloned human Melatonin receptor type 1A subtype stably expressed in rat fibroblasts NIH3T3 cells
Measurement: Ki = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 218.26, ALogP 1.81, HBA 2, HBD 2, PSA 54.12, QED 0.83
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C/c4ccc(F)cc4)CC3)[C@@H]1CO2
InChIKey: CVKQUGPVDVFRAT-SKBIIQSFSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity to the human alpha-2A adrenergic receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 467.54, ALogP 3.29, HBA 7, HBD 0, PSA 55.76, QED 0.62
Compound (SMILES): COc1cc(N/C(=N/c2ccc(C)cc2)NC#N)ccc1-c1cnco1
InChIKey: IWHBVVTWXLBVHX-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: In vitro inhibition of Inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 347.38, ALogP 3.83, HBA 5, HBD 2, PSA 95.47, QED 0.32
Compound (SMILES): COc1cc(NC(=N)NC#N)ccc1-c1cnco1
InChIKey: BGAKHPPYQJETBV-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: In vitro inhibition of Inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 257.25, ALogP 1.77, HBA 5, HBD 3, PSA 106.96, QED 0.33
Compound (SMILES): CCc1cc(NCc2nc3ccccc3[nH]2)c(O)nc1C
InChIKey: LLLZHKVKPADXOE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (RT)
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 282.35, ALogP 3.15, HBA 4, HBD 3, PSA 73.83, QED 0.69
Compound (SMILES): CCc1cc(NCc2nc3ccccc3o2)c(O)nc1C
InChIKey: HXVYWXSMFWAGFQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (RT)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 283.33, ALogP 3.41, HBA 5, HBD 2, PSA 71.18, QED 0.77
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)n(C)c2ccccc12
InChIKey: WQLGFMXECKHUAW-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against mitochondrial DBI complex (peripheral benzodiazepine receptor) using primary cultures of glial cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 382.94, ALogP 5.69, HBA 2, HBD 0, PSA 25.24, QED 0.51
Compound (SMILES): CCCN(CCC)C(=O)/C=C/c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
InChIKey: ODCXRSGXZAXDFE-BUHFOSPRSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against mitochondrial DBI complex (peripheral benzodiazepine receptor) using primary cultures of glial cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 380.92, ALogP 6.15, HBA 1, HBD 1, PSA 36.1, QED 0.49
Compound (SMILES): Cn1c(O)nc2nc3ccccc3cc21
InChIKey: PAFMJYHJVIDVQK-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cGMP hydrolysis by human platelet phosphodiesterase
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 199.21, ALogP 1.83, HBA 4, HBD 1, PSA 50.94, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc([N+](=O)[O-])sc2-c2ccc(F)cc2)cc1
InChIKey: LOSPPOPSQTVSGF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.42, ALogP 4.53, HBA 5, HBD 0, PSA 77.28, QED 0.49
Compound (SMILES): CC(C)OC(=O)c1cc2c3ccccc3nc(O)n2n1
InChIKey: ITANMXGECUREGH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 271.28, ALogP 2.15, HBA 6, HBD 1, PSA 76.72, QED 0.72
Compound (SMILES): COC(=O)c1cc2c3ccccc3nc(O)n2n1
InChIKey: POSVFGZYZQNLOD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 243.22, ALogP 1.37, HBA 6, HBD 1, PSA 76.72, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4cccc(F)c4)CC3)[C@@H]1CO2
InChIKey: JCJVFLLBDXJJPW-QJOHKBMMSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity to the human alpha-2A adrenergic receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 481.57, ALogP 3.68, HBA 7, HBD 0, PSA 55.76, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4cc(F)ccc4F)CC3)[C@@H]1CO2
InChIKey: NDIXVNRNAFQAJZ-HNQXZTCOSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity to the human alpha-2A adrenergic receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 499.56, ALogP 3.81, HBA 7, HBD 0, PSA 55.76, QED 0.58
Compound (SMILES): N#C[C@@H]1CCCCN1C(=O)[C@@H](N)CCN
InChIKey: QDTZVUPUBDCGCD-IUCAKERBSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 210.28, ALogP -0.43, HBA 4, HBD 2, PSA 96.14, QED 0.66
Compound (SMILES): N[C@@H](CCNCc1ccccc1)C(=O)N1CCCCC1
InChIKey: IYWREIXDOWSXJB-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 275.4, ALogP 1.51, HBA 3, HBD 2, PSA 58.36, QED 0.77
Compound (SMILES): Cc1ccc2nc3nc(O)n(C)c3cc2c1C
InChIKey: PJRUEHQERHHYKI-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cGMP hydrolysis by human platelet phosphodiesterase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 227.27, ALogP 2.44, HBA 4, HBD 1, PSA 50.94, QED 0.64
Compound (SMILES): COc1ccc2nc3nc(O)n(C)c3cc2c1
InChIKey: RXZNLEUDXVTIQC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cGMP hydrolysis by human platelet phosphodiesterase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 229.24, ALogP 1.84, HBA 5, HBD 1, PSA 60.17, QED 0.69
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C/c4ccc(Cl)cc4)CC3)[C@@H]1CO2
InChIKey: HJACXCAXDLNLEL-SKBIIQSFSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity to the human alpha-2A adrenergic receptor
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 484, ALogP 3.8, HBA 7, HBD 0, PSA 55.76, QED 0.6
Compound (SMILES): CN1CC(c2ccccc2)=C(c2ccc(S(C)(=O)=O)cc2)O1
InChIKey: SMUKUMHSWWRYQH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.39, ALogP 2.84, HBA 4, HBD 0, PSA 46.61, QED 0.87
Compound (SMILES): CC1C(c2ccccc2)=C(c2ccc(S(C)(=O)=O)cc2)ON1C
InChIKey: WHDGULRDPVFQTJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against Prostaglandin G/H synthase 2
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 329.42, ALogP 3.22, HBA 4, HBD 0, PSA 46.61, QED 0.87
Compound (SMILES): N[C@@H](CCNCc1ccc(Cl)cc1)C(=O)N1CCCC(O)C1
InChIKey: QRDHLNWJKJQYTK-LOACHALJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 325.84, ALogP 1.13, HBA 4, HBD 3, PSA 78.59, QED 0.69
Compound (SMILES): c1ccc(-c2[nH]c3ccccc3c2CC2=NCCN2)cc1
InChIKey: XDYOPVVRKUWOSP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 275.36, ALogP 3.38, HBA 2, HBD 2, PSA 40.18, QED 0.76
Compound (SMILES): N#CC1CCCCN1C(=O)[C@@H](N)CCNCc1ccc(Cl)cc1
InChIKey: BVDDYIAHKIERDK-LYKKTTPLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 334.85, ALogP 2.05, HBA 4, HBD 2, PSA 82.15, QED 0.78
Compound (SMILES): COc1ccc2cc(CCNC(C)=O)[nH]c2c1
InChIKey: GAJKSLSASXZQFI-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity was measured against cloned human Melatonin receptor type 1A subtype stably expressed in rat fibroblasts NIH3T3 cells
Measurement: Ki = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 232.28, ALogP 1.86, HBA 2, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): COc1cccc2cc(CCNC(C)=O)[nH]c12
InChIKey: MQZIBLKFDCRRIX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards melatonin receptor type 1B stably expressed in NIH3T3 rat fibroblast cells using 2-[125I]iodomelatonin
Measurement: Ki = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 232.28, ALogP 1.86, HBA 2, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=C1CNc2cc(CN3C(=O)N(Cc4ccc5c(c4)NCC(=O)N5)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)ccc2N1
InChIKey: QRXGOSNRQWIGMH-VPZGHRDASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was evaluated against HIV protease
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 646.75, ALogP 3.8, HBA 7, HBD 6, PSA 146.27, QED 0.17
Compound (SMILES): O=C1N(Cc2ccc3nc(O)cnc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2nc(O)cnc2c1
InChIKey: VLOWEFJUZCVELO-VPZGHRDASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was evaluated against HIV protease
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 642.72, ALogP 4.37, HBA 9, HBD 4, PSA 156.03, QED 0.19
Compound (SMILES): O=C1N(Cc2ccc3oc(O)nc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2oc(O)nc2c1
InChIKey: OYVXBGZETRWJBN-CKROWEISSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was evaluated against HIV protease
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 620.66, ALogP 4.76, HBA 9, HBD 4, PSA 156.53, QED 0.19
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4ccc(F)cc4)CC3)[C@@H]1CO2
InChIKey: UCNOTTVNPRSTFW-XSFNXXSESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from rat DAT
Measurement: Ki = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 481.57, ALogP 3.68, HBA 7, HBD 0, PSA 55.76, QED 0.6
Compound (SMILES): NCCCC[C@H](NC(=O)CN(Cc1ccccc1)C(=O)CCc1ccccc1)B(O)O
InChIKey: URKMPCVXBJBNFU-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of thrombin.
Measurement: Ki = 4.68 nM (pChEMBL 8.329999923706055)
Descriptors: MW 425.34
Compound (SMILES): NCCCC[C@H](NC(=O)CN(C(=O)CCc1ccccc1)c1ccccc1)B(O)O
InChIKey: NZEDSGTYZINZBH-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of thrombin.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 411.31
Compound (SMILES): N[C@@H](CCNCc1ccccc1Cl)C(=O)N1CCCCC1
InChIKey: GPQBMFDSSGZUOZ-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 309.84, ALogP 2.16, HBA 3, HBD 2, PSA 58.36, QED 0.79
Compound (SMILES): N[C@@H](CCNCc1ccc(Cl)cc1)C(=O)N1CCCCC1
InChIKey: DNVZYSMOLXCOLY-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 309.84, ALogP 2.16, HBA 3, HBD 2, PSA 58.36, QED 0.79
Compound (SMILES): CCc1cc(NCc2cc3ccccc3o2)c(O)nc1C
InChIKey: QTDHSVQLRCNIKE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (RT)
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 282.34, ALogP 4.02, HBA 4, HBD 2, PSA 58.29, QED 0.76
Compound (SMILES): CN(CC(=O)N[C@@H](CCCN=C(N)N)B(O)O)C(=O)CCc1ccccc1
InChIKey: KZVJNASRNCDNTJ-AWEZNQCLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of thrombin.
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 377.25
Compound (SMILES): CN(CC(=O)N[C@@H](CCC/N=C\N)B(O)O)C(=O)CCc1ccccc1
InChIKey: BNQKKJULGXDFIQ-HNNXBMFYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of thrombin.
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 362.24
Compound (SMILES): CN(CC(=O)N[C@@H](CCCCN)B(O)O)C(=O)c1ccccc1
InChIKey: KQLFOHCZQOSLFS-ZDUSSCGKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of thrombin.
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 321.19
Compound (SMILES): Oc1nc2cc3ccccc3cc2[nH]1
InChIKey: HUOPXZLFTBYAML-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cGMP hydrolysis by human platelet phosphodiesterase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 184.2, ALogP 2.42, HBA 2, HBD 2, PSA 48.91, QED 0.56
Compound (SMILES): CCCN(CCC)C(=O)Cc1cn(Cc2ccc(Br)cc2)c2ccccc12
InChIKey: NMCZGTZUYQITBV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against mitochondrial DBI complex (peripheral benzodiazepine receptor) using primary cultures of glial cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 427.39, ALogP 5.64, HBA 2, HBD 0, PSA 25.24, QED 0.46
Compound (SMILES): N[C@@H](CCNCc1ccc(OCc2ccccc2)cc1)C(=O)N1CCCCC1
InChIKey: XMSUGULXHOJTAJ-QFIPXVFZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 381.52, ALogP 3.09, HBA 4, HBD 2, PSA 67.59, QED 0.66
Compound (SMILES): COc1ccccc1/C=C(\C)CN1CCN(C[C@@H]2ON=C3c4cc(OC)c(OC)cc4OC[C@H]32)CC1
InChIKey: PYXVPLGVUNHGEJ-VKAKAFFBSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity to the human alpha-2A adrenergic receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 493.6, ALogP 3.55, HBA 8, HBD 0, PSA 64.99, QED 0.56
Compound (SMILES): N#CC1CCCCN1C(=O)[C@@H](N)CCNCc1ccccc1
InChIKey: NXQOKRRIZIIWNR-LYKKTTPLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 300.41, ALogP 1.4, HBA 4, HBD 2, PSA 82.15, QED 0.78
Compound (SMILES): N[C@@H](CCNCc1ccc(Cl)cc1)C(=O)N1CC=CCC1
InChIKey: AIOHJGSPWFLIAI-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 307.83, ALogP 1.94, HBA 3, HBD 2, PSA 58.36, QED 0.62
Compound (SMILES): CCc1cc(CCc2nc3c(Cl)ccc(Cl)c3o2)c(O)nc1C
InChIKey: AFMYOEOCOWXZLE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 351.23, ALogP 4.89, HBA 4, HBD 1, PSA 59.15, QED 0.73
Compound (SMILES): NCCCC[C@H](NC(=O)CN(CCc1ccccc1)C(=O)CCc1ccccc1)B(O)O
InChIKey: FVEMXCSGNPVPIT-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of thrombin.
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 439.37
Compound (SMILES): CCc1cc(CCc2nc3c(C)ccc(C)c3o2)c(O)nc1C
InChIKey: XKSPCHATHZHOGY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 310.4, ALogP 4.2, HBA 4, HBD 1, PSA 59.15, QED 0.78
Compound (SMILES): Cn1cc2c(n1)-c1ccccc1CCC2
InChIKey: VZBSCJMQSAJULG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine receptor D2 was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 198.27, ALogP 2.58, HBA 2, HBD 0, PSA 17.82, QED 0.64
Compound (SMILES): Cc1sc(C)c2c1CCCc1nnc(C)n1-2
InChIKey: PCBQMQXSDSZDCB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine receptor D2 was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 233.34, ALogP 2.74, HBA 4, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): Cc1sc(C)c2c1CCCc1nncn1-2
InChIKey: HNTQDXMQRZDTPP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine receptor D2 was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 219.31, ALogP 2.43, HBA 4, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): Cc1sc(C)c2c1CCCc1nccn1-2
InChIKey: VBPCEMPPAWIIEA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine receptor D2 was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 218.32, ALogP 3.04, HBA 3, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): CCc1cc(NCc2ccc3ccccc3c2)c(O)nc1C
InChIKey: PYCFOMVUDZAQSS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 292.38, ALogP 4.42, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): CCCCCCN(C)C(=O)Cc1c(-c2ccc(F)cc2)[nH]c2ccccc12
InChIKey: WRSQKPUDJVYVLQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against mitochondrial DBI complex (peripheral benzodiazepine receptor) using primary cultures of glial cells
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 366.48, ALogP 5.56, HBA 1, HBD 1, PSA 36.1, QED 0.52
Compound (SMILES): CCCCCCCCN(CCCCCCCC)C(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: HKSMNPQTEDWZTO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against mitochondrial DBI complex (peripheral benzodiazepine receptor) using primary cultures of glial cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 474.73, ALogP 8.93, HBA 1, HBD 1, PSA 36.1, QED 0.19
Compound (SMILES): COc1cccc2c1cc(CCNC(=O)C1CCC1)n2-c1ccccc1
InChIKey: BWEXMUGOWBSZPR-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards melatonin receptor type 1A stably expressed in NIH3T3 rat fibroblast cells using 2-[125I]iodomelatonin (100 pM) as radioligand
Measurement: Ki = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 348.45, ALogP 4.1, HBA 3, HBD 1, PSA 43.26, QED 0.73
Compound (SMILES): COc1cccc2c1cc(CCNC(=O)C1CC1)n2-c1ccccc1
InChIKey: YNPLPFCIKOEQCH-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards melatonin receptor type 1A stably expressed in NIH3T3 rat fibroblast cells using 2-[125I]iodomelatonin (100 pM) as radioligand
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 334.42, ALogP 3.71, HBA 3, HBD 1, PSA 43.26, QED 0.75
Compound (SMILES): CS[C@H](C)CN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: AVARGYDBMBNCKN-OBQMCUGOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 305.49, ALogP 3.67, HBA 3, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2CCCN(Cc3ncc[nH]3)[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: HBAPMWYWEYPKLS-UNMCSNQZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125 I]-Tyr8 SP from the cloned human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 483.46, ALogP 6.37, HBA 3, HBD 1, PSA 41.15, QED 0.41
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4ccco4)CC3)[C@@H]1CO2
InChIKey: KSQAWHREGPMSBF-FJEUJEQTSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity to the human alpha-2A adrenergic receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 453.54, ALogP 3.13, HBA 8, HBD 0, PSA 68.9, QED 0.64
Compound (SMILES): COc1ccc(-c2cscc2-c2ccc(S(C)(=O)=O)cc2)cc1F
InChIKey: KKVZAQDXNZBKJV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.45, ALogP 4.63, HBA 4, HBD 0, PSA 43.37, QED 0.68
Compound (SMILES): O=C1N(Cc2ccc3scnc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2scnc2c1
InChIKey: OGEBUZKASHQBLL-LQKJHIRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was evaluated against HIV protease
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 620.8, ALogP 6.29, HBA 7, HBD 2, PSA 89.79, QED 0.21
Compound (SMILES): Cc1ccc2nc3nc(O)n(C)c3cc2c1
InChIKey: OGGMUYJRABMJGV-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cGMP hydrolysis by human platelet phosphodiesterase
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 213.24, ALogP 2.14, HBA 4, HBD 1, PSA 50.94, QED 0.62
Compound (SMILES): Cc1cccc2nc3nc(O)n(C)c3cc12
InChIKey: YEZYOQWGSQOGIH-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cGMP hydrolysis by human platelet phosphodiesterase
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 213.24, ALogP 2.14, HBA 4, HBD 1, PSA 50.94, QED 0.62
Compound (SMILES): Cc1ccc(C)c2c1CCCc1c[nH]nc1-2
InChIKey: QYEZKUFIWYOLBR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine receptor D2 was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 212.3, ALogP 3.18, HBA 1, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2CCCN(Cc3cocn3)[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: FNWYNXVBSUEUGT-VXKWHMMOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125 I]-Tyr8 SP from the cloned human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 484.44, ALogP 6.63, HBA 4, HBD 0, PSA 38.5, QED 0.37
Compound (SMILES): CC1CCN(C(=O)[C@@H](N)CCNCc2ccc(Cl)cc2)CC1
InChIKey: AEKARRVRNOFTQD-INIZCTEOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 323.87, ALogP 2.41, HBA 3, HBD 2, PSA 58.36, QED 0.79
Compound (SMILES): Nc1nc(-c2cnn(CCO)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UPCODELBAZVMLR-ORXWAGORSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Receptor binding affinity for the adenosine A2A receptor was determined using [3H]ZM-241385 as a radioligand in rat
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 377.36, ALogP -2.12, HBA 12, HBD 5, PSA 177.59, QED 0.33
Compound (SMILES): Oc1nc2ccccc2c2cc(-c3ccco3)nn12
InChIKey: HWHAANIZIAJOCF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Activity at human adenosine A3 receptor transfected in CHO cells assessed as Cl-IB-MECA-inhibited cAMP accumulation by scintillation counting
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 251.25, ALogP 2.85, HBA 5, HBD 1, PSA 63.56, QED 0.56
Compound (SMILES): Cc1ccc(-c2cc3c4ccccc4nc(O)n3n2)cc1
InChIKey: MEMISOHEHYPPHH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Activity at human adenosine A3 receptor transfected in CHO cells assessed as Cl-IB-MECA-inhibited cAMP accumulation by scintillation counting
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 275.31, ALogP 3.56, HBA 4, HBD 1, PSA 50.42, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4cccs4)CC3)[C@@H]1CO2
InChIKey: JPNJJWFOEQLLSP-FJEUJEQTSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity to the human alpha-2A adrenergic receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 469.61, ALogP 3.6, HBA 8, HBD 0, PSA 55.76, QED 0.62
Compound (SMILES): CS[C@H](C)CN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2C
InChIKey: AVARGYDBMBNCKN-HLNSBACISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 305.49, ALogP 3.67, HBA 3, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CS[C@@H](C)CN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: AVARGYDBMBNCKN-UHIXZJCNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 305.49, ALogP 3.67, HBA 3, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CCCC/C=C/c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: CGSZRCYBQDADPV-KBMGPZOWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor of rat brain
Measurement: Ki = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 349.39, ALogP 0.22, HBA 9, HBD 4, PSA 139.54, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Cl)cc(Cl)c1O
InChIKey: USFZGCVGLNMJPL-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Onchocerca volvulus
UniProt: Q25615
Assay: Inhibition of Onchocerca volvulus L3 larvae chitinase using 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as a profluorescent substrate after 10 mins by fluorometric analysis
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 316.57, ALogP 4.6, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): O=C1NC2=Nc3ccc(F)cc3CC2N1
InChIKey: FKRHLCFSSUEWAV-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cGMP hydrolysis by human platelet phosphodiesterase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 205.19, ALogP 1.09, HBA 2, HBD 2, PSA 53.49, QED 0.65
Compound (SMILES): CC1=CCC[C@H]2[C@](C)(CC3=C(O)C(O)=C/C(=N\[C@@H](CO)C(=O)O)C3=O)[C@H](C)CC[C@]12C
InChIKey: LHOWILSQNXXRJG-ZDDJTSROSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 431.53, ALogP 3.9, HBA 6, HBD 4, PSA 127.42, QED 0.39
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2CCCN(Cc3nnco3)[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: PUZPEGOFQQRVMW-FPOVZHCZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125 I]-Tyr8 SP from the cloned human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 485.43, ALogP 6.03, HBA 5, HBD 0, PSA 51.39, QED 0.4
Compound (SMILES): CN(C)C(=O)Cn1cc(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cn1
InChIKey: QYLZGQFVJRXRPQ-DMEFTLKTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Receptor binding affinity for the adenosine A2A receptor was determined using [3H]ZM-241385 as a radioligand in rat
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 418.41, ALogP -2.03, HBA 12, HBD 4, PSA 177.67, QED 0.36
Compound (SMILES): CC1CCCN(C(=O)[C@@H](N)CCNCc2ccc(Cl)cc2)C1
InChIKey: BZGBSWOLJKCNGN-VYIIXAMBSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 323.87, ALogP 2.41, HBA 3, HBD 2, PSA 58.36, QED 0.79
Compound (SMILES): CC1CCCCN1C(=O)[C@@H](N)CCNCc1ccc(Cl)cc1
InChIKey: POOPGRHMUPMLQW-VYIIXAMBSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 323.87, ALogP 2.55, HBA 3, HBD 2, PSA 58.36, QED 0.79
Compound (SMILES): Oc1nc2ccccc2c2cc(-c3ccc(Cl)cc3)nn12
InChIKey: CFUWHFKZWKUELV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Activity at human adenosine A3 receptor transfected in CHO cells assessed as Cl-IB-MECA-inhibited cAMP accumulation by scintillation counting
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 295.73, ALogP 3.91, HBA 4, HBD 1, PSA 50.42, QED 0.58
Compound (SMILES): CN(CC(=O)N[C@@H](CCCCN)B(O)O)C(=O)CCc1ccccc1
InChIKey: RIUCWNRPWWTWOU-HNNXBMFYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of thrombin.
Measurement: Ki = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 349.24
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)CN(C)C(=O)CCc1ccccc1)B(O)O
InChIKey: SKYLWGMFRJDRGN-HNNXBMFYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of thrombin.
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 391.28
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCc1ccccc1)B(O)O
InChIKey: UOMOHVALINFUIP-IRXDYDNUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of thrombin.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 375.28
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4ccsc4)CC3)[C@@H]1CO2
InChIKey: IPLOTOHAAAUTMK-UDUWVDIRSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity to the human alpha-2A adrenergic receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 469.61, ALogP 3.6, HBA 8, HBD 0, PSA 55.76, QED 0.62
Compound (SMILES): CO[C@@H](C)CN1CC[C@@]2(C)c3ccc(O)cc3C[C@@H]1C2(C)C
InChIKey: QPWYZQIIZHEABR-IRWQIABSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 303.45, ALogP 3.34, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CC(C)(CCCC/C=C(\c1ccccc1)c1cccnc1)C(=O)O
InChIKey: COXWJDIIGQLOLY-CPNJWEJPSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 323.44, ALogP 5.18, HBA 2, HBD 1, PSA 50.19, QED 0.68
Compound (SMILES): O=C(CC(O)C(=O)O)c1cccc(F)c1
InChIKey: SFWCQBYQQBNAPI-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat liver KYN 3-OHase.
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 212.18, ALogP 0.84, HBA 3, HBD 2, PSA 74.6, QED 0.73
Compound (SMILES): CNC(=O)Cn1cc(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cn1
InChIKey: PKCCDHLPYXYKMT-LKGUXBDMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Receptor binding affinity for the adenosine A2A receptor was determined using [3H]ZM-241385 as a radioligand in rat
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 404.39, ALogP -2.37, HBA 12, HBD 5, PSA 186.46, QED 0.31
Compound (SMILES): Nc1nc(-c2cnn(CC(=O)O)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ULAYZWXYKFTLCQ-YPKZDWGUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Receptor binding affinity for the adenosine A2A receptor was determined using [3H]ZM-241385 as a radioligand in rat
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 391.34, ALogP -2.03, HBA 12, HBD 5, PSA 194.66, QED 0.32
Compound (SMILES): CC(C)(C)c1ccc(Cn2cc(-c3nc(N)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)cn2)cc1
InChIKey: LXIJGOPVTSVKPS-DYVMYPEFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Receptor binding affinity for the adenosine A2A receptor was determined using [3H]ZM-241385 as a radioligand in rat
Measurement: Ki = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 479.54, ALogP 1.23, HBA 11, HBD 4, PSA 157.36, QED 0.33
Compound (SMILES): NCC[C@H](NC1CCNCC1)C(=O)N1CCCCC1
InChIKey: ORGHXVLFNPGGND-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 268.4, ALogP 0.06, HBA 4, HBD 3, PSA 70.39, QED 0.66
Compound (SMILES): CCCNC(=O)Cn1cc(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cn1
InChIKey: OZGYAOUFRAIHMJ-OXQGGJHDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Receptor binding affinity for the adenosine A2A receptor was determined using [3H]ZM-241385 as a radioligand in rat
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 432.44, ALogP -1.59, HBA 12, HBD 5, PSA 186.46, QED 0.29
Compound (SMILES): O=C(O)CCCCC=C(c1cccnc1)c1cccnc1
InChIKey: FJUPCQKEKHNTAH-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 282.34, ALogP 3.55, HBA 3, HBD 1, PSA 63.08, QED 0.79
Compound (SMILES): O=C(O)CCCC/C=C(/c1cccnc1)c1cc2ccccc2s1
InChIKey: CMHQXOFOKHAHJS-MFOYZWKCSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 337.44, ALogP 5.37, HBA 3, HBD 1, PSA 50.19, QED 0.59
Compound (SMILES): O=C(O)CCCC/C=C(\c1cccnc1)c1ccsc1
InChIKey: AUHWGTZWSCJFAG-GIDUJCDVSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 287.38, ALogP 4.22, HBA 3, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): O=C(O)CCCC/C=C(\c1cccnc1)c1cccs1
InChIKey: XEUQGTFZOOPJDM-VGOFMYFVSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 287.38, ALogP 4.22, HBA 3, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4cccnc4)CC3)[C@@H]1CO2
InChIKey: GEBHRBBICJPJRU-BFAOIYKGSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity to the human alpha-2A adrenergic receptor
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 464.57, ALogP 2.93, HBA 8, HBD 0, PSA 68.65, QED 0.62
Compound (SMILES): CNC(CC(=O)O)C(=O)O
InChIKey: HOKKHZGPKSLGJE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 147.13, ALogP -0.87, HBA 3, HBD 3, PSA 86.63, QED 0.48
Compound (SMILES): O=C(O)c1ccc([N+](=O)[O-])cc1
InChIKey: OTLNPYWUJOZPPA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 167.12, ALogP 1.29, HBA 3, HBD 1, PSA 80.44, QED 0.53
Compound (SMILES): O=C(O)c1ccc(I)cc1
InChIKey: GHICCUXQJBDNRN-UHFFFAOYSA-N
Target: Thiopurine S-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P51580
Assay: Inhibition of purified human kidney thiopurine methyltransferase (TPMT)
Measurement: IC50 = 75857.76 nM (pChEMBL 4.119999885559082)
Descriptors: MW 248.02, ALogP 1.99, HBA 1, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): O=C(O)CCCC/C=C(/CCCc1ccccc1)c1cccnc1
InChIKey: BHKRJDURAJRUDD-UNOMPAQXSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 323.44, ALogP 5.13, HBA 2, HBD 1, PSA 50.19, QED 0.62
Compound (SMILES): CCCCCC/C(=C/CCCCC(=O)O)c1cccnc1
InChIKey: FVTLFDUBJIJAPV-WJDWOHSUSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 289.42, ALogP 5.08, HBA 2, HBD 1, PSA 50.19, QED 0.58
Compound (SMILES): Oc1nc2ccccc2c2cc(-c3ccccn3)nn12
InChIKey: YUDPHONPFGCUGC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 262.27, ALogP 2.65, HBA 5, HBD 1, PSA 63.31, QED 0.57
Compound (SMILES): Oc1nc2ccccc2c2cc(-c3ccccc3F)nn12
InChIKey: RWQWHTSEHUHHAD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 279.27, ALogP 3.39, HBA 4, HBD 1, PSA 50.42, QED 0.58
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)N[C@@H](CC(C)C)C(=O)O)cc2)cc1)C(C)CC
InChIKey: ZJHMLSNKVGQEQU-WEPSTKNBSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro concentration required for inhibition of Plasmodium falciparum plasmepsin-2
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 696.89, ALogP 5.05, HBA 7, HBD 6, PSA 183.16, QED 0.1
Compound (SMILES): COc1cc(NC(C)CCCNC(=O)[C@@H](N)CCCCN)c2ncccc2c1
InChIKey: GVHGVTLGBAHIPI-PKHIMPSTSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro concentration required for inhibition of Plasmodium falciparum plasmepsin-2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 387.53, ALogP 2.4, HBA 6, HBD 4, PSA 115.29, QED 0.42
Compound (SMILES): O=C(O)CCCC/C=C(\c1cccnc1)c1cccc2ccccc12
InChIKey: ZGASGOVOVSAMRD-RGVLZGJSSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 331.42, ALogP 5.31, HBA 2, HBD 1, PSA 50.19, QED 0.6
Compound (SMILES): CC(C)(CCCC/C=C(\c1cccnc1)c1cccs1)C(=O)O
InChIKey: OIDZFKHFAZUXHF-CXUHLZMHSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 329.47, ALogP 5.25, HBA 3, HBD 1, PSA 50.19, QED 0.67
Compound (SMILES): CC(C)(CCC/C=C(\c1cccnc1)c1cccs1)C(=O)O
InChIKey: GHLGYKHZQGQNMQ-OVCLIPMQSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 315.44, ALogP 4.86, HBA 3, HBD 1, PSA 50.19, QED 0.74
Compound (SMILES): CCNC(=O)Cn1cc(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cn1
InChIKey: FVZQVLRTPRQURY-DMEFTLKTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Receptor binding affinity for the adenosine A2A receptor was determined using [3H]ZM-241385 as a radioligand in rat
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 418.41, ALogP -1.98, HBA 12, HBD 5, PSA 186.46, QED 0.3
Compound (SMILES): Cc1ccsc1/C(=C/CCCCC(=O)O)c1cccnc1
InChIKey: ZUOGVOHCVJKIRA-VIZOYTHASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against thromboxane B2 formation (TXA2 synthase) by incubating prostaglandin H2 (PGH-2) with horse platelet microsomes
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 301.41, ALogP 4.53, HBA 3, HBD 1, PSA 50.19, QED 0.76
Compound (SMILES): CO[C@@H](C)CN1CC[C@]2(C)c3ccc(O)cc3C[C@H]1C2(C)C
InChIKey: QPWYZQIIZHEABR-SOVGHPHASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 303.45, ALogP 3.34, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): Cc1oc(C)c2c1CCCc1c[nH]nc1-2
InChIKey: LEPIICHYCCQEEY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 202.26, ALogP 2.78, HBA 2, HBD 1, PSA 41.82, QED 0.71
Compound (SMILES): Cc1sc(C)c2c1CCCc1cnn(-c3ccccc3)c1-2
InChIKey: DEBJKZVBXLWEAQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine receptor D2 was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 294.42, ALogP 4.71, HBA 3, HBD 0, PSA 17.82, QED 0.64