lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC3CCCC3)cc1)n2CCC(C)C
InChIKey: NILJSCAJHVULQP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 461.65, ALogP 6.48, HBA 4, HBD 0, PSA 47.36, QED 0.35
Compound (SMILES): CN(CC(=O)N(C)C(CN1CCOCC1)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: ALINQGUROWXGAJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 512.48, ALogP 5.63, HBA 4, HBD 0, PSA 36.02, QED 0.39
Compound (SMILES): CN(C(=O)CN1C(=O)COc2cc(Cl)c(Cl)cc21)C(CN1CCOCC1)c1ccc(-c2ccccc2)cc1
InChIKey: ODYPAHVIPOBHBB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 554.47, ALogP 4.92, HBA 5, HBD 0, PSA 62.32, QED 0.42
Compound (SMILES): CN(C(=O)CN1C(=O)COc2cc(Cl)c(Cl)cc21)[C@@H](CN1CCOCC1)c1ccc(-c2ccccc2)cc1
InChIKey: ODYPAHVIPOBHBB-SANMLTNESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 554.47, ALogP 4.92, HBA 5, HBD 0, PSA 62.32, QED 0.42
Compound (SMILES): COc1cc(C2=C(c3cn(COCc4ccccc4)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: PRGQUWCDXPFMCG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant ERBB2
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 484.55, ALogP 4.88, HBA 6, HBD 1, PSA 70.95, QED 0.37
Compound (SMILES): COc1cc(C2=C(c3cn(CC4COC(C)(C)O4)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: CCYHKZZXNPUQDU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human recombinant SAK
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 478.55, ALogP 3.86, HBA 7, HBD 1, PSA 80.18, QED 0.56
Compound (SMILES): COc1cc(C2=C(c3cn(CC(O)CO)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: XEPJRQDBXHUPBR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 438.48, ALogP 2.06, HBA 7, HBD 3, PSA 102.18, QED 0.5
Compound (SMILES): COc1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2)cc(OC)c1OC
InChIKey: DUPIINAVKMGMHG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Aurora B
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 378.43, ALogP 3.24, HBA 5, HBD 1, PSA 61.72, QED 0.74
Compound (SMILES): COC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: UKHFPVCOXBJPIN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 226.24, ALogP 2.5, HBA 3, HBD 1, PSA 54.98, QED 0.65
Compound (SMILES): c1ccc2oc(C34CNCC3C4)cc2c1
InChIKey: FRXUZFQLSGFGPV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake at cloned DAT in rat brain synaptosome
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 199.25, ALogP 2.29, HBA 2, HBD 1, PSA 25.17, QED 0.76
Compound (SMILES): c1ccc2sc(C34CNCC3C4)cc2c1
InChIKey: LRFFANZEULSABR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake at cloned DAT in rat brain synaptosome
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 215.32, ALogP 2.76, HBA 2, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): c1ccc2c(C34CNCC3C4)csc2c1
InChIKey: CVKIZIXEUIAXRN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake at cloned DAT in rat brain synaptosome
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 215.32, ALogP 2.76, HBA 2, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): c1csc(C23CNCC2C3)c1
InChIKey: DMILNTFRFSJCOO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake at cloned DAT in rat brain synaptosome
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 165.26, ALogP 1.61, HBA 2, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): c1csc([C@@]23CNC[C@@H]2C3)c1
InChIKey: DMILNTFRFSJCOO-CBAPKCEASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake at cloned DAT in rat brain synaptosome
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 165.26, ALogP 1.61, HBA 2, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): c1csc([C@]23CNC[C@H]2C3)c1
InChIKey: DMILNTFRFSJCOO-VXNVDRBHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake at cloned DAT in rat brain synaptosome
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 165.26, ALogP 1.61, HBA 2, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): C[C@H]1NC[C@@]2(c3cccs3)C[C@@H]12
InChIKey: BQORSRVGJSQEKY-WEDXCCLWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake at cloned DAT in rat brain synaptosome
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 179.29, ALogP 2, HBA 2, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): C[C@@H]1NC[C@@]2(c3cccs3)C[C@@H]12
InChIKey: BQORSRVGJSQEKY-NRPADANISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake at cloned DAT in rat brain synaptosome
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 179.29, ALogP 2, HBA 2, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): O=C1NCC2CC12c1cccs1
InChIKey: OYWJYCLEIGSRLU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake at cloned DAT in rat brain synaptosome
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 179.24, ALogP 1.14, HBA 2, HBD 1, PSA 29.1, QED 0.69
Compound (SMILES): Clc1ccc([C@@]23CNC[C@@H]2C3)s1
InChIKey: PVSAJDIADUWXDF-RCOVLWMOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake at cloned DAT in rat brain synaptosome
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 199.71, ALogP 2.26, HBA 2, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC(F)(F)F)cc1)n2CCC(C)C
InChIKey: KXGVTPXLSYNNLX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 461.53, ALogP 6.05, HBA 4, HBD 0, PSA 47.36, QED 0.39
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OCC(F)(F)F)cc1)n2CCC(C)C
InChIKey: ICKZPCHRKFZOMO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 475.56, ALogP 6.1, HBA 4, HBD 0, PSA 47.36, QED 0.36
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OCC3CC3)cc1)n2CCC(C)C
InChIKey: CXNZYHMSULMVGD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 447.62, ALogP 5.94, HBA 4, HBD 0, PSA 47.36, QED 0.37
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(Oc3ccccc3)cc1)n2CCC(C)C
InChIKey: DMGGKBSTBHLNPI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 469.63, ALogP 6.95, HBA 4, HBD 0, PSA 47.36, QED 0.25
Compound (SMILES): CN(C(=O)CN1C(=O)COc2cc(Cl)c(Cl)cc21)[C@H](CN1CCOCC1)c1ccc(-c2ccccc2)cc1
InChIKey: ODYPAHVIPOBHBB-AREMUKBSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 554.47, ALogP 4.92, HBA 5, HBD 0, PSA 62.32, QED 0.42
Compound (SMILES): CNC(=O)c1cccc(-c2ccc(C(CN3CCOCC3)N(C)C(=O)Cn3c(=O)cnc4cc(C)c(C)cc43)cc2)c1
InChIKey: DWAGGUQJLSNEEU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 567.69, ALogP 3.57, HBA 7, HBD 1, PSA 96.77, QED 0.35
Compound (SMILES): COCCN(CC(=O)N(C)C(CN1CCCC1)c1ccc(-c2ccc(C(N)=O)cc2)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: GWRZMVNMDPUMHU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 583.56, ALogP 5.51, HBA 5, HBD 1, PSA 79.11, QED 0.3
Compound (SMILES): CN(C(=O)CN(CC#N)c1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1ccc(-c2cccc(C(N)=O)c2)cc1
InChIKey: WOLXSMOIVRMEIL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 564.52, ALogP 5.38, HBA 5, HBD 1, PSA 93.67, QED 0.33
Compound (SMILES): CNC(=O)c1cccc(-c2ccc(C(CN3CCOCC3)N(C)C(=O)Cn3c(=O)cnc4cc(Cl)c(Cl)cc43)cc2)c1
InChIKey: VVSAPIDRRVMKFJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 608.53, ALogP 4.26, HBA 7, HBD 1, PSA 96.77, QED 0.32
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(C(CN3CCOCC3)N(C)C(=O)CN3C(=O)COc4cc(C)c(C)cc43)cc2)cc1
InChIKey: BEKQKLIWZQJREN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 570.69, ALogP 4.19, HBA 6, HBD 1, PSA 91.42, QED 0.44
Compound (SMILES): NC1=N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO
InChIKey: CFMYXEVWODSLAX-QOZOJKKESA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of voltage-gated Na channel 1.8 (unknown origin)
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 319.27, ALogP -5.52, HBA 11, HBD 8, PSA 190.25, QED 0.23
Compound (SMILES): COc1ccc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2)cc1
InChIKey: XIOUIJRUBUIKSA-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Aurora B
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 304.35, ALogP 3.22, HBA 2, HBD 2, PSA 54.12, QED 0.78
Compound (SMILES): COc1ccc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2)cc1
InChIKey: OFLIHYXEJVKHNC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 318.38, ALogP 3.23, HBA 3, HBD 1, PSA 43.26, QED 0.81
Compound (SMILES): COCc1c(C(=O)OC(C)C)ncc2[nH]c3ccc(OCc4ccccc4)cc3c12
InChIKey: RLFKILXOLJVUNF-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Binding affinity to human recombinant GABAA alpha1 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 404.47, ALogP 5.01, HBA 5, HBD 1, PSA 73.44, QED 0.44
Compound (SMILES): CCOc1cc2c(cn1)[nH]c1ccccc12
InChIKey: FNNPSIGQQWCKKB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Binding affinity to GABAA alpha-1-beta-2-gamma-2 receptor
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 212.25, ALogP 3.11, HBA 2, HBD 1, PSA 37.91, QED 0.71
Compound (SMILES): CCOC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: KOVRZNUMIKACTB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 240.26, ALogP 2.89, HBA 3, HBD 1, PSA 54.98, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: FVFFDKKTXYVCCW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Binding affinity to human recombinant GABAA alpha3 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 268.32, ALogP 3.67, HBA 3, HBD 1, PSA 54.98, QED 0.68
Compound (SMILES): CCCOc1cc2c(cn1)[nH]c1ccccc12
InChIKey: LPAODQAWVMEXKR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor
Measurement: Kd = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 226.28, ALogP 3.5, HBA 2, HBD 1, PSA 37.91, QED 0.74
Compound (SMILES): Clc1ccc([C@]23CNC[C@H]2C3)s1
InChIKey: PVSAJDIADUWXDF-HZGVNTEJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake at cloned DAT in rat brain synaptosome
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 199.71, ALogP 2.26, HBA 2, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): Brc1ccc(C23CNCC2C3)s1
InChIKey: LSOGATNRWAQFDS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake at cloned DAT in rat brain synaptosome
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 244.16, ALogP 2.37, HBA 2, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): Clc1cc(Cl)c(C23CNCC2C3)s1
InChIKey: CSGVNYGGRSSQOB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake at cloned DAT in rat brain synaptosome
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 234.15, ALogP 2.92, HBA 2, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): Cc1csc(C23CNCC2C3)c1
InChIKey: ZMLGMGRMDXTQCV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake at cloned DAT in rat brain synaptosome
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 179.29, ALogP 1.92, HBA 2, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): FC(F)(F)c1ccc(C23CNCC2C3)s1
InChIKey: CRMGHEJTXVVOGH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake at cloned DAT in rat brain synaptosome
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 233.26, ALogP 2.63, HBA 2, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): Brc1ccc([C@@]23CNC[C@@H]2C3)s1
InChIKey: LSOGATNRWAQFDS-RCOVLWMOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake at cloned DAT in rat brain synaptosome
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 244.16, ALogP 2.37, HBA 2, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): c1cc([C@@]23CNC[C@@H]2C3)cs1
InChIKey: PGFKJKVDCBANAD-DTWKUNHWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake at cloned DAT in rat brain synaptosome
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 165.26, ALogP 1.61, HBA 2, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): c1cc2c(cc1[C@@]13CNC[C@@H]1C3)CCO2
InChIKey: YFLOOUXSBOBGEV-WCQYABFASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake at cloned DAT in rat brain synaptosome
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 201.27, ALogP 1.48, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): c1cc2c(cc1[C@@]13CNC[C@@H]1C3)CCC2
InChIKey: JZZRHFYNTMGOKH-UONOGXRCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake at cloned DAT in rat brain synaptosome
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 199.3, ALogP 2.04, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): Fc1ccc([C@]23CNC[C@H]2C3)s1
InChIKey: RVRPCMWCFJXWDX-HZGVNTEJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake at cloned DAT in rat brain synaptosome
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 183.25, ALogP 1.75, HBA 2, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): CCNC(=O)c1ccc2c(c1)nc(Cc1ccc(OCC)cc1)n2CC1CC1
InChIKey: IKMYJSYOOYHKEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 377.49, ALogP 4.19, HBA 4, HBD 1, PSA 56.15, QED 0.64
Compound (SMILES): CCCN(C)C(=O)c1ccc2c(c1)nc(Cc1ccc(OCC)cc1)n2CC1CC1
InChIKey: UZTVZGCDXDFBLL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 405.54, ALogP 4.92, HBA 4, HBD 0, PSA 47.36, QED 0.51
Compound (SMILES): CCCN(CCC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OCC)cc1)n2CC1CC1
InChIKey: UHBSARAUJNXBCJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 433.6, ALogP 5.7, HBA 4, HBD 0, PSA 47.36, QED 0.39
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N4CCCC4)ccc3n2CC2CC2)cc1
InChIKey: LAGLSJWXLIXNEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 403.53, ALogP 4.67, HBA 4, HBD 0, PSA 47.36, QED 0.58
Compound (SMILES): COc1cccc(-c2ccc(C(CN3CCOCC3)N(C)C(=O)CN3C(=O)COc4cc(Cl)c(Cl)cc43)cc2)c1
InChIKey: XFWGEKHPBVFSFW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 584.5, ALogP 4.93, HBA 6, HBD 0, PSA 71.55, QED 0.37
Compound (SMILES): COc1ccc(-n2nc3c4ccccc4[nH]cc-3c2=O)cc1
InChIKey: KSKRJZMRHSNRBX-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Positive allosteric modulation of rat recombinant GABAA alpha6beta3alpha6-gamma2beta3 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 291.31, ALogP 2.83, HBA 4, HBD 1, PSA 59.91, QED 0.62
Compound (SMILES): Fc1ccc2sc([C@]34CNC[C@H]3C4)cc2c1
InChIKey: CFWHOTMOLFXUOB-NOZJJQNGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake at cloned DAT in rat brain synaptosome
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 233.31, ALogP 2.9, HBA 2, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): Clc1ccc(C23CNCC2C3)s1
InChIKey: PVSAJDIADUWXDF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake at cloned DAT in rat brain synaptosome
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 199.71, ALogP 2.26, HBA 2, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): Cc1ccc(C23CNCC2C3)cc1
InChIKey: OFYVIGTWSQPCLF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to NET (unknown origin)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 173.26, ALogP 1.86, HBA 1, HBD 1, PSA 12.03, QED 0.68
Compound (SMILES): CCc1ccc(-c2nc3c(N4CCN(CCOc5cccc6nc(C(F)(F)F)[nH]c56)CC4)cccc3[nH]2)cc1
InChIKey: QHVQCMAHEGNPBI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)LHRH from human recombinant GnRH receptor
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 534.59, ALogP 5.89, HBA 5, HBD 2, PSA 73.07, QED 0.27
Compound (SMILES): CCc1ccc(-c2nc3c(N4CCN(CCOc5cccc6[nH]c(=S)[nH]c56)CC4)cccc3[nH]2)cc1
InChIKey: URTUULKRXQMCJT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)LHRH from human recombinant GnRH receptor
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 498.66, ALogP 5.53, HBA 5, HBD 3, PSA 75.97, QED 0.26
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N4CCCCC4)ccc3n2CC2CC2)cc1
InChIKey: PMJHXDFPKIOWGP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 417.55, ALogP 5.06, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(C)C4CCCCC4)ccc3n2CC2CC2)cc1
InChIKey: WCXIQMXHYGYQBH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 445.61, ALogP 5.84, HBA 4, HBD 0, PSA 47.36, QED 0.44
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC(F)(F)F)CC(F)(F)F)ccc3n2CC2CC2)cc1
InChIKey: NIKRJWCSBDCYRW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 513.48, ALogP 6, HBA 4, HBD 0, PSA 47.36, QED 0.33
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CC2CC2)nc1
InChIKey: RJYQAFGYQJXSBT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 406.53, ALogP 4.31, HBA 5, HBD 0, PSA 60.25, QED 0.53
Compound (SMILES): CCN1CCc2ccccc2Cc2ccc(O)cc2CC1
InChIKey: JRBGFUMWOKMSLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Antagonist activity at serotonin 5HT2A receptor assessed as effect on 5HT-induced isometric contractile force in isolated rings of pig coronary artery
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 281.4, ALogP 3.4, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): Oc1ccc2c(c1)CCNCCc1ccccc1C2
InChIKey: UVIMYNCSQBPMNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Antagonist activity at serotonin 5HT2A receptor assessed as effect on 5HT-induced isometric contractile force in isolated rings of pig coronary artery
Measurement: Kd = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 253.34, ALogP 2.67, HBA 2, HBD 2, PSA 32.26, QED 0.76
Compound (SMILES): CC(C)c1ccc(-c2nc3c(N4CCN(CCOc5cccc6nc(C(F)(F)F)[nH]c56)CC4)cccc3[nH]2)cc1
InChIKey: JBSJLJAZOOMRJT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)LHRH from human recombinant GnRH receptor
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 548.61, ALogP 6.45, HBA 5, HBD 2, PSA 73.07, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(CCOc5cccc6nc(C(F)(F)F)[nH]c56)CC4)cccc3[nH]2)cc1
InChIKey: UBUCIIFBJIRGAF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)LHRH from human recombinant GnRH receptor
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 562.64, ALogP 6.62, HBA 5, HBD 2, PSA 73.07, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=S)[nH]c56)CC4)cccc3[nH]2)cc1
InChIKey: LMDJCZQDFNSVLY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human recombinant GnRH receptor assessed as reduction in (D-Trp6)LHRH-induced myo-(1,2)-[3H]inositol production
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 496.68, ALogP 6.39, HBA 4, HBD 3, PSA 66.74, QED 0.25
Compound (SMILES): CCOc1ccc(Cc2nc3cc(N(C)C(=O)CC(C)C)ccc3n2CC2CC2)cc1
InChIKey: SZQFSERSAVXUGU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 419.57, ALogP 5.44, HBA 4, HBD 0, PSA 47.36, QED 0.46
Compound (SMILES): Nc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIKey: DTVBJIVUGSOZDZ-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 270.72, ALogP 3.43, HBA 2, HBD 2, PSA 58.88, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)[nH]c56)CC4)cccc3[nH]2)cc1
InChIKey: QGMAGELKPVCCBR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human recombinant GnRH receptor assessed as reduction in (D-Trp6)LHRH-induced myo-(1,2)-[3H]inositol production
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 480.62, ALogP 5.02, HBA 4, HBD 3, PSA 83.81, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1
InChIKey: CLQLJTQBIWNDOX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human recombinant GnRH receptor assessed as reduction in (D-Trp6)LHRH-induced myo-(1,2)-[3H]inositol production
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 508.63, ALogP 4.38, HBA 5, HBD 3, PSA 100.88, QED 0.31
Compound (SMILES): Cc1nn(-c2ccccc2)cc1CN1CCC2(CC1)OCc1ccccc12
InChIKey: NIHOPCQBRMVPHG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG in HEK293 cell membrane
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 359.47, ALogP 4.2, HBA 4, HBD 0, PSA 30.29, QED 0.7
Compound (SMILES): CCOc1ccc(Cc2nc3cc(N(C)C(=O)c4cccs4)ccc3n2CC2CC2)cc1
InChIKey: GSVIYFPRZFISQC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 445.59, ALogP 5.77, HBA 5, HBD 0, PSA 47.36, QED 0.35
Compound (SMILES): CCOc1ccc(Cc2nc3cc(N(C)C(=O)N(C)C)ccc3n2CC2CC2)cc1
InChIKey: FLQBXYKSPXEKRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 406.53, ALogP 4.55, HBA 4, HBD 0, PSA 50.6, QED 0.58
Compound (SMILES): CCOc1ccc(Cc2nc3cc(N(C)C(=O)N(CC)CC)ccc3n2CC2CC2)cc1
InChIKey: HBNYOCFTGWIISU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 434.58, ALogP 5.33, HBA 4, HBD 0, PSA 50.6, QED 0.46
Compound (SMILES): CCOc1ccc(Cc2nc3cc(N(C)C(=O)NC(C)C)ccc3n2CC2CC2)cc1
InChIKey: NLFLRMAYNFDYHX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 420.56, ALogP 4.99, HBA 4, HBD 1, PSA 59.39, QED 0.56
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2cc(O)ccc21
InChIKey: WSASXNBCJQZQMK-MXVIHJGJSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity against human GIP
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 502.62, ALogP 4.66, HBA 8, HBD 3, PSA 124.85, QED 0.35
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1
InChIKey: IFRHRAPSJRMCTF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human recombinant GnRH receptor assessed as reduction in (D-Trp6)LHRH-induced myo-(1,2)-[3H]inositol production
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 508.63, ALogP 4.38, HBA 5, HBD 3, PSA 100.88, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5c[nH]c(=O)[nH]c5=O)CC4)cccc3[nH]2)cc1
InChIKey: GCTTXJNUVGNBBQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human recombinant GnRH receptor assessed as reduction in (D-Trp6)LHRH-induced myo-(1,2)-[3H]inositol production
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 458.57, ALogP 3.23, HBA 5, HBD 3, PSA 100.88, QED 0.44
Compound (SMILES): CCn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(=O)[nH]c1=O
InChIKey: YJBAGQATRBRFBC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)LHRH from human recombinant GnRH receptor
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 486.62, ALogP 3.72, HBA 6, HBD 2, PSA 90.02, QED 0.45
Compound (SMILES): CCOc1ccc(Cc2nc3cc(N(C)C(=O)N4CCCCC4)ccc3n2CC2CC2)cc1
InChIKey: NZVPBUFTQQUWAK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 446.6, ALogP 5.48, HBA 4, HBD 0, PSA 50.6, QED 0.48
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCN(C)C)cc1
InChIKey: ROXBNNWLTLUZPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor (unknown origin)
Measurement: Ki > 4600 nM (pChEMBL 5.336999893188477)
Descriptors: MW 422.57, ALogP 4.07, HBA 5, HBD 0, PSA 50.6, QED 0.49
Compound (SMILES): O=c1c2ccccc2nc2n1CCC2
InChIKey: VARHXCYGZKSOOO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 186.21, ALogP 1.34, HBA 3, HBD 0, PSA 34.89, QED 0.62
Compound (SMILES): COc1ccc2c(c1)nc(N(Cc1ccc(C(=O)Nc3nnn[nH]3)cc1)[C@H]1CC[C@H](C(C)(C)C)CC1)n2C
InChIKey: QXZDLLBFWVISIF-MEMLXQNLSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: Binding affinity against human GLP1
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 516.65, ALogP 4.96, HBA 8, HBD 2, PSA 113.85, QED 0.36
Compound (SMILES): CCOc1ccc2c(c1)nc(N(Cc1ccc(C(=O)Nc3nnn[nH]3)cc1)[C@H]1CC[C@H](C(C)(C)C)CC1)n2C
InChIKey: UGNLDDCLOPBPBY-HZCBDIJESA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: Binding affinity against human GLP1
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 530.68, ALogP 5.35, HBA 8, HBD 2, PSA 113.85, QED 0.32
Compound (SMILES): CCCOc1ccc2c(c1)nc(N(Cc1ccc(C(=O)Nc3nnn[nH]3)cc1)[C@H]1CC[C@H](C(C)(C)C)CC1)n2C
InChIKey: XZWARNFFTTZXAA-YHBQERECSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity against human GIP
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 544.7, ALogP 5.74, HBA 8, HBD 2, PSA 113.85, QED 0.28
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2cc(OC3CCCC3)ccc21
InChIKey: JODMSXNYADHQBE-RQNOJGIXSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: Binding affinity against human GLP1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 570.74, ALogP 6.27, HBA 8, HBD 2, PSA 113.85, QED 0.26
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2cc(OCC3CCCC3)ccc21
InChIKey: KJIBSXNERLKBDV-DIVCQZSQSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity against human GIP
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 584.77, ALogP 6.52, HBA 8, HBD 2, PSA 113.85, QED 0.23
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2cc(OCc3ccccc3)ccc21
InChIKey: CWPADRJBQLPUCB-MCZWQBSQSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity against human GIP
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 592.75, ALogP 6.53, HBA 8, HBD 2, PSA 113.85, QED 0.2
Compound (SMILES): COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1
InChIKey: RXWNCPJZOCPEPQ-NVWDDTSBSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine aminopeptidase-N using Leu-pNA as substrate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.52, ALogP -0.79, HBA 11, HBD 4, PSA 160.88, QED 0.33
Compound (SMILES): Cc1nn(-c2ncccc2Cl)cc1CN1CCC2(CC1)OCc1ccccc12
InChIKey: WCFLEQVQRJVHDH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG in HEK293 cell membrane
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 394.91, ALogP 4.25, HBA 5, HBD 0, PSA 43.18, QED 0.67
Compound (SMILES): COc1ccc2nc(N(Cc3ccc(C(=O)Nc4nnn[nH]4)cc3)[C@H]3CC[C@H](C(C)(C)C)CC3)n(C)c2c1
InChIKey: ITADOTUWBBIWST-MEMLXQNLSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity against human GIP
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 516.65, ALogP 4.96, HBA 8, HBD 2, PSA 113.85, QED 0.36
Compound (SMILES): CCCOc1ccc2nc(N(Cc3ccc(C(=O)Nc4nnn[nH]4)cc3)[C@H]3CC[C@H](C(C)(C)C)CC3)n(C)c2c1
InChIKey: SCWXJXQSCXJQET-YHBQERECSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: Binding affinity against human GLP1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 544.7, ALogP 5.74, HBA 8, HBD 2, PSA 113.85, QED 0.28
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2cc(F)ccc21
InChIKey: ZLPYRVBEOUJHQC-XUTJKUGGSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity against human GIP
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.61, ALogP 5.09, HBA 7, HBD 2, PSA 104.62, QED 0.38
Compound (SMILES): Cc1cccnc1-n1cc(CN2CCC3(CC2)OCc2ccccc23)c(C)n1
InChIKey: SLRRKIAIUARVQX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG in HEK293 cell membrane
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 374.49, ALogP 3.91, HBA 5, HBD 0, PSA 43.18, QED 0.7
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(C)C)cc1
InChIKey: RLLSCGRLMPJHDQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 421.59, ALogP 5.55, HBA 4, HBD 0, PSA 47.36, QED 0.43
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CC2CC2)cc1
InChIKey: DNLUXEPSRJHLRC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 405.54, ALogP 4.92, HBA 4, HBD 0, PSA 47.36, QED 0.51
Compound (SMILES): Cc1c(/C=N/N=C2\CCC3C4CCc5cc(O)ccc5C4CCC23C)cnn1C
InChIKey: YXWCFPYLJKIHKI-JWQSNPHDSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.53, ALogP 4.77, HBA 5, HBD 1, PSA 62.77, QED 0.59
Compound (SMILES): Cc1ccccc1C1CCN(C[C@H]2CCc3cccnc3[C@@H](O)C2)CC1
InChIKey: RWZHKEZRFILBTQ-AVRDEDQJSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 350.51, ALogP 4.26, HBA 3, HBD 1, PSA 36.36, QED 0.84
Compound (SMILES): Cc1ccccc1C1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)CC1
InChIKey: RWZHKEZRFILBTQ-GCJKJVERSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human ORL1 expressed in CHO cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 350.51, ALogP 4.26, HBA 3, HBD 1, PSA 36.36, QED 0.84
Compound (SMILES): Cc1ccccc1C1CCN(C[C@@H]2CCc3c(C)cccc3[C@@H](O)C2)CC1
InChIKey: SRLHPXQPUSGNLH-NLFFAJNJSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human ORL1 expressed in CHO cells assessed as effect on nociceptin-induced GTPgammaS binding
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 363.55, ALogP 5.17, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2cc(C(F)(F)F)ccc21
InChIKey: WSMJMACKNHBKSD-XUTJKUGGSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: Binding affinity against human GLP1
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 554.62, ALogP 5.97, HBA 7, HBD 2, PSA 104.62, QED 0.3
Compound (SMILES): Cc1cc2nc(N(Cc3ccc(C(=O)Nc4nnn[nH]4)cc3)[C@H]3CC[C@H](C(C)(C)C)CC3)n(C)c2cc1C
InChIKey: GLRUMVHZMOEWPW-YHBQERECSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity against human GIP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.68, ALogP 5.57, HBA 7, HBD 2, PSA 104.62, QED 0.35
Compound (SMILES): Cc1nn(-c2c(Cl)cccc2NS(C)(=O)=O)cc1CN1CCC2(CC1)OCc1ccccc12
InChIKey: JWHOPIWZAFADGZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human cloned kappa opioid receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.03, ALogP 4.23, HBA 6, HBD 1, PSA 76.46, QED 0.58
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CC2CCC2)cc1
InChIKey: DHZHDFSWNDEXHA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 419.57, ALogP 5.31, HBA 4, HBD 0, PSA 47.36, QED 0.47
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CC2CCCC2)cc1
InChIKey: PBYWRLYMVUMIFF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 433.6, ALogP 5.7, HBA 4, HBD 0, PSA 47.36, QED 0.43
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CC2CCCCC2)cc1
InChIKey: WRVZBXHTUOPQJS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 447.62, ALogP 6.09, HBA 4, HBD 0, PSA 47.36, QED 0.4
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: VTAAKAFNMDGRKE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 499.7, ALogP 6.72, HBA 4, HBD 0, PSA 47.36, QED 0.33
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2cc(Cl)c(Cl)cc21
InChIKey: FFMXJAAJTIMRRO-WGSAOQKQSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: Binding affinity against human GLP1
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 555.51, ALogP 6.26, HBA 7, HBD 2, PSA 104.62, QED 0.29
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2Cc2ccccc2)cc1
InChIKey: ZSZXDQXOVMIMGY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 441.58, ALogP 5.56, HBA 4, HBD 0, PSA 47.36, QED 0.34
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2Cc2ccccn2)cc1
InChIKey: DAGWUGPURSGWDT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 442.56, ALogP 4.95, HBA 5, HBD 0, PSA 60.25, QED 0.37
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2Cc2ccncc2)cc1
InChIKey: PLTOQNPGQJAWKL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at cloned human CB2 receptor in Sf9 cells assessed as stimulation of [35S]GTPgammaS binding assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 442.56, ALogP 4.95, HBA 5, HBD 0, PSA 60.25, QED 0.37
Compound (SMILES): CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO
InChIKey: OTKJDMGTUTTYMP-ZWKOTPCHSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.52, ALogP 4.15, HBA 3, HBD 3, PSA 66.48, QED 0.38
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3cccs3)cc1OC2(C)C
InChIKey: HBOZOOYIOXJZFX-IAGOWNOFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP 55940 from human CB1 receptor in cell free system
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 368.54, ALogP 6.39, HBA 3, HBD 1, PSA 29.46, QED 0.62
Compound (SMILES): O[C@H]1C[C@H](CN2CCC(c3c(Cl)cccc3Cl)CC2)CCc2cccnc21
InChIKey: SISXVOYCUPLCDX-QRWLVFNGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG K+ channel expressed in HEK293 cells
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 405.37, ALogP 5.25, HBA 3, HBD 1, PSA 36.36, QED 0.71
Compound (SMILES): O[C@H]1C[C@H](CN2CCC(c3ccccc3Cl)CC2)CCc2cccnc21
InChIKey: LEEXRKTXTQAPQU-IERDGZPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG K+ channel expressed in HEK293 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 370.92, ALogP 4.6, HBA 3, HBD 1, PSA 36.36, QED 0.8
Compound (SMILES): COc1cc2nc(N3CCC(N4CCCC4)CC3)nc(NC3CCCCCC3)c2cc1OC
InChIKey: YBDCCURZNSZBBO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 receptor assessed as inhibition of CCL22-induced chemotaxis by bioluminescent assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 453.63, ALogP 4.85, HBA 7, HBD 1, PSA 62.75, QED 0.63
Compound (SMILES): O=C(O)c1ccc(/C=C2\SC(=S)N(Cc3cccc(C(F)(F)F)c3)C2=O)cc1
InChIKey: DJTINRHPPGAPLD-DHDCSXOGSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS primed human differentiated THP-M cells derived PMA induced THP-1 cells assessed as inhibition of IL-1 beta level preincubated with compound for 24 hrs followed by LPS stimulation for 3 hrs and further incubated with ATP for 1 hr by ELISA method
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 423.44, ALogP 4.81, HBA 4, HBD 1, PSA 57.61, QED 0.57
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: BANOAHCDQRCVAB-KZNIJNHCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in electrically-induced ddY mouse vas deferens assessed as effect on DPDPE-induced inhibition of electrically-stimulated contraction at 30 uM
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 454.57, ALogP 3.99, HBA 5, HBD 2, PSA 57.86, QED 0.61