lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CC[C@H]3CC[C@H](Nc4ncccn4)CC3)CC2)c1
InChIKey: CHELUMIQBPPRGN-KESTWPANSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: The binding affinity by measuring its ability to displace [3H]8-OH-DPAT radioligand in 5-hydroxytryptamine 1A receptor on rat hippocampal preparation
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 433.52, ALogP 4.68, HBA 5, HBD 1, PSA 44.29, QED 0.72
Compound (SMILES): COc1ccc(N2CCN(CC[C@H]3CC[C@H](Nc4ncccn4)CC3)CC2)cc1
InChIKey: KFWGIYRNIFINTL-MXVIHJGJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: The binding affinity by measuring its ability to displace [3H]8-OH-DPAT radioligand in 5-hydroxytryptamine 1A receptor on rat hippocampal preparation
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 395.55, ALogP 3.67, HBA 6, HBD 1, PSA 53.52, QED 0.77
Compound (SMILES): Clc1cccc(N2CCN(CC[C@H]3CC[C@H](Nc4ncccn4)CC3)CC2)c1Cl
InChIKey: FOQMHNUCQRZHMO-IYARVYRRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: The binding affinity by measuring its ability to displace [3H]8-OH-DPAT radioligand in 5-hydroxytryptamine 1A receptor on rat hippocampal preparation
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 434.42, ALogP 4.97, HBA 5, HBD 1, PSA 44.29, QED 0.7
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc(C)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: OWMCDZATZMOWJW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 34-62
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 416.45, ALogP 4.1, HBA 8, HBD 2, PSA 115.17, QED 0.45
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc4c(c3)OCO4)n3nc(-c4ccco4)nc23)n1
InChIKey: LFIPIWLAZKCZFG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 40-69
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 446.43, ALogP 3.52, HBA 10, HBD 2, PSA 133.63, QED 0.42
Compound (SMILES): Nc1ccccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCC3
InChIKey: MADYDKSIUUGPRY-UNMCSNQZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor using [125I]DOI as radioligand.
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 375.52, ALogP 3.86, HBA 4, HBD 1, PSA 49.57, QED 0.64
Compound (SMILES): Nc1cc(Cl)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3
InChIKey: NYDZDBFAMUDWJX-FPOVZHCZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor using [125I]DOI as radioligand.
Measurement: Ki = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 442.03, ALogP 5.06, HBA 5, HBD 1, PSA 49.57, QED 0.52
Compound (SMILES): O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3)c1ccc(F)cc1
InChIKey: GHABYTRYIMZJAW-SFTDATJTSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor using [125I]DOI as radioligand.
Measurement: Ki = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 410.56, ALogP 4.96, HBA 4, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): Nc1cc(O)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3
InChIKey: NKBKVACKOFITSD-FPOVZHCZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor using [125I]DOI as radioligand.
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 423.58, ALogP 4.11, HBA 6, HBD 2, PSA 69.8, QED 0.56
Compound (SMILES): Nc1ccccc1C(=O)CCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CCO3
InChIKey: LCGBVEYGRZPQEM-UYAOXDASSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor using [125I]DOI as radioligand.
Measurement: Ki = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 377.49, ALogP 3.3, HBA 5, HBD 1, PSA 58.8, QED 0.64
Compound (SMILES): Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCO3
InChIKey: LEDYBEGWCAWDCY-ICSRJNTNSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor using [125I]DOI as radioligand.
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 395.48, ALogP 3.44, HBA 5, HBD 1, PSA 58.8, QED 0.62
Compound (SMILES): Nc1ccccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCO3
InChIKey: LCGBVEYGRZPQEM-ICSRJNTNSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor using [125I]DOI as radioligand.
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 377.49, ALogP 3.3, HBA 5, HBD 1, PSA 58.8, QED 0.64
Compound (SMILES): c1ccc(N2CCN(C[C@H]3CC[C@H](Nc4ncccn4)CC3)CC2)cc1
InChIKey: WQFGYARLKCXPCQ-WGSAOQKQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: The binding affinity by measuring its ability to displace [3H]8-OH-DPAT radioligand in 5-hydroxytryptamine 1A receptor on rat hippocampal preparation
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 351.5, ALogP 3.27, HBA 5, HBD 1, PSA 44.29, QED 0.9
Compound (SMILES): Nc1cc(F)ccc1C(=O)CCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CCS3
InChIKey: RFRAMVDLVRFQPK-UYAOXDASSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor using [125I]DOI as radioligand.
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 411.55, ALogP 4.15, HBA 5, HBD 1, PSA 49.57, QED 0.59
Compound (SMILES): Nc1ccccc1C(=O)CCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CCS3
InChIKey: RGBZBUUBQUSTAD-UYAOXDASSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor using [125I]DOI as radioligand.
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 393.56, ALogP 4.02, HBA 5, HBD 1, PSA 49.57, QED 0.61
Compound (SMILES): S=C(NCc1ccccc1)NNc1ccccc1
InChIKey: BXIJDLFIMVLRQN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 257.36, ALogP 2.68, HBA 2, HBD 3, PSA 36.09, QED 0.58
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCC3)cc2)ccc1CCc1ccc(C[n+]2ccc(N3CCCCC3)cc2)cc1
InChIKey: CZXMIQXSDFBRTL-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 532.78, ALogP 6.12, HBA 2, HBD 0, PSA 14.24, QED 0.24
Compound (SMILES): N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)[C@H](Cc1ccccc1)CN2Cc1c[nH]cn1
InChIKey: OLCWFLWEHWLBTO-HSZRJFAPSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of human K-ras
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 489.63, ALogP 4.17, HBA 6, HBD 1, PSA 93.09, QED 0.44
Compound (SMILES): Nc1ccccc1C(=O)CCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CCCS3
InChIKey: GXSDXKGIICWKIF-TZIWHRDSSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor using [125I]DOI as radioligand.
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 407.58, ALogP 4.41, HBA 5, HBD 1, PSA 49.57, QED 0.59
Compound (SMILES): Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3
InChIKey: DPASSLWFBPICMV-FPOVZHCZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor using [125I]DOI as radioligand.
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 425.57, ALogP 4.54, HBA 5, HBD 1, PSA 49.57, QED 0.56
Compound (SMILES): C1=C(c2ccccc2)CCN(CC[C@H]2CC[C@H](Nc3ncccn3)CC2)C1
InChIKey: BDHDIEVXYUODTG-XYWHTSSQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: The binding affinity by measuring its ability to displace [3H]8-OH-DPAT radioligand in 5-hydroxytryptamine 1A receptor on rat hippocampal preparation
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 362.52, ALogP 4.63, HBA 4, HBD 1, PSA 41.05, QED 0.81
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)O)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: CUKROFJHIKPBQG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX binding at human Adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 496.51, ALogP 3.42, HBA 10, HBD 3, PSA 169.54, QED 0.29
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: YSKVVKBTAXRUQS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 123-162
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 436.86, ALogP 4.44, HBA 8, HBD 2, PSA 115.17, QED 0.42
Compound (SMILES): Nc1ccccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3
InChIKey: GXSDXKGIICWKIF-FPOVZHCZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor using [125I]DOI as radioligand.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 407.58, ALogP 4.41, HBA 5, HBD 1, PSA 49.57, QED 0.59
Compound (SMILES): c1cnc(N[C@H]2CC[C@H](CCN3CCc4ccccc4C3)CC2)nc1
InChIKey: BEKYXSCBRPYPCE-IRJFHVNHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: The binding affinity by measuring its ability to displace [3H]8-OH-DPAT radioligand in 5-hydroxytryptamine 1A receptor on rat hippocampal preparation
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 336.48, ALogP 3.9, HBA 4, HBD 1, PSA 41.05, QED 0.9
Compound (SMILES): COc1ccccc1NC(=O)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: GXDMHIOIHZQMCR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 146-220
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 404.39, ALogP 2.92, HBA 9, HBD 2, PSA 124.4, QED 0.47
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: MHDGNCOMJIVSOQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 112-177
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 442.36, ALogP 3.93, HBA 8, HBD 2, PSA 115.17, QED 0.44
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: WUAXAEHITYFYHE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 43-58
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 416.45, ALogP 4.18, HBA 8, HBD 2, PSA 115.17, QED 0.43
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCc3ccccc3)cc(O)c12
InChIKey: HIYMWHBMOOSAEF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.37, ALogP 4.74, HBA 4, HBD 1, PSA 59.67, QED 0.58
Compound (SMILES): O=C(O)c1ccc2c3c(ncnc13)-c1ccccc1C2=O
InChIKey: NARZOZMHJMTCGC-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 276.25, ALogP 2.54, HBA 4, HBD 1, PSA 80.15, QED 0.58
Compound (SMILES): CCN(CC)N=O
InChIKey: WBNQDOYYEUMPFS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 102.14, ALogP 1.01, HBA 2, HBD 0, PSA 32.67, QED 0.39
Compound (SMILES): Nc1cc(F)ccc1C(=O)CCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CCO3
InChIKey: LEDYBEGWCAWDCY-UYAOXDASSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor using [125I]DOI as radioligand.
Measurement: Ki = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 395.48, ALogP 3.44, HBA 5, HBD 1, PSA 58.8, QED 0.62
Compound (SMILES): CCc1ccc(C2=C(/C=C/C#Cc3ccc(C(=O)O)cc3)C(C)(C)CCC2)cc1
InChIKey: BIPSRDWDLVRJIU-UXBLZVDNSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity towards retinoic acid receptor gamma was determined using [3H]ATRA (5 nM) as radioligand
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 384.52, ALogP 6.52, HBA 1, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): Nc1c(F)cccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3
InChIKey: AXPPZNGPLKJAFR-ICSRJNTNSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor using [125I]DOI as radioligand.
Measurement: Ki = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 425.57, ALogP 4.54, HBA 5, HBD 1, PSA 49.57, QED 0.56
Compound (SMILES): Nc1ccc(F)cc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3
InChIKey: GMUXLQLWEFMPIT-FPOVZHCZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor using [125I]DOI as radioligand.
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 425.57, ALogP 4.54, HBA 5, HBD 1, PSA 49.57, QED 0.56
Compound (SMILES): c1cnc(N[C@H]2CC[C@H](CCN3CCN(c4cccnc4)CC3)CC2)nc1
InChIKey: SIDPGTZGVQNXLM-WGSAOQKQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: The binding affinity by measuring its ability to displace [3H]8-OH-DPAT radioligand in 5-hydroxytryptamine 1A receptor on rat hippocampal preparation
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 366.51, ALogP 3.05, HBA 6, HBD 1, PSA 57.18, QED 0.85
Compound (SMILES): c1ccc(N2CCN(CC[C@H]3CC[C@H](Nc4ncccn4)CC3)CC2)nc1
InChIKey: YKCHNWKXANLFGS-WGSAOQKQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: The binding affinity by measuring its ability to displace [3H]8-OH-DPAT radioligand in 5-hydroxytryptamine 1A receptor on rat hippocampal preparation
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 366.51, ALogP 3.05, HBA 6, HBD 1, PSA 57.18, QED 0.85
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: RPJWXCWBXBWFCF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 34-50
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 420.41, ALogP 3.93, HBA 8, HBD 2, PSA 115.17, QED 0.45
Compound (SMILES): O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3)c1ccccc1
InChIKey: JJEUGQSNWGGUIG-SFTDATJTSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor using [125I]DOI as radioligand.
Measurement: Ki = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 392.57, ALogP 4.82, HBA 4, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): Nc1cc(Br)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3
InChIKey: SLARGICHHUPLQU-FPOVZHCZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor using [125I]DOI as radioligand.
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 486.48, ALogP 5.17, HBA 5, HBD 1, PSA 49.57, QED 0.47
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCC3)cc2)ccc1CCc1ccc(C[n+]2ccc(N3CCCC3)cc2)cc1
InChIKey: QMLGBYRNLNJRTM-UHFFFAOYSA-L
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 504.72, ALogP 5.34, HBA 2, HBD 0, PSA 14.24, QED 0.29
Compound (SMILES): CC1(C)CCCC(c2ccc(C(C)(C)C)cc2)=C1/C=C/C#Cc1ccc(C(=O)O)cc1
InChIKey: IQKSCFUBGQSAHR-YRNVUSSQSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity towards retinoic acid receptor gamma was determined using [3H]ATRA (5 nM) as radioligand
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 412.57, ALogP 7.25, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)C=C2/C=C/C#Cc2ccc(C(=O)O)cc2)cc1
InChIKey: UACAJGJFJAQPLY-FNORWQNLSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity towards retinoic acid receptor gamma was determined using [3H]ATRA (5 nM) as radioligand
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 368.48, ALogP 6.04, HBA 1, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc4c(c3)OCO4)n3nc(-c4ccco4)nc23)n1
InChIKey: MWPIAGIXDKLYME-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 128-156
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 418.37, ALogP 2.64, HBA 10, HBD 2, PSA 133.63, QED 0.46
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: BEIXNFXNDHJWAK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 24-48
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 470.42, ALogP 4.81, HBA 8, HBD 2, PSA 115.17, QED 0.38
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: BZTRALWFDUDZBD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 40-62
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 481.31, ALogP 4.55, HBA 8, HBD 2, PSA 115.17, QED 0.38
Compound (SMILES): CCNC(=O)Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3
InChIKey: JSSVAHJXBGMKKR-GMAHTHKFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor using [125I]DOI as radioligand.
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 496.65, ALogP 5.1, HBA 5, HBD 2, PSA 64.68, QED 0.52
Compound (SMILES): CC1(C)C=C(/C=C/C#Cc2ccc(C(=O)O)cc2)C(c2ccc(C(C)(C)C)cc2)=CC1
InChIKey: JVBZGDKQEREYMT-VQHVLOKHSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity towards retinoic acid receptor gamma was determined using [3H]ATRA (5 nM) as radioligand
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 410.56, ALogP 7.03, HBA 1, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)O
InChIKey: KGIJOOYOSFUGPC-JGKLHWIESA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 320.47, ALogP 5.19, HBA 2, HBD 2, PSA 57.53, QED 0.26
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: WRFYJOIKSSTMGJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 91-148
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 443.25, ALogP 4.22, HBA 8, HBD 2, PSA 115.17, QED 0.43
Compound (SMILES): c1cnc(N[C@H]2CC[C@H](CCN3CCN(c4cnccn4)CC3)CC2)nc1
InChIKey: JEEXKVNFXCLLCQ-IYARVYRRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: The binding affinity by measuring its ability to displace [3H]8-OH-DPAT radioligand in 5-hydroxytryptamine 1A receptor on rat hippocampal preparation
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 367.5, ALogP 2.45, HBA 7, HBD 1, PSA 70.07, QED 0.84
Compound (SMILES): O=C1NC(=O)C(c2ccccc2)S1
InChIKey: CJOPVUUYQFODBM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 at +10 charge state for protein to compound complex after 10 mins by nanoESI-MS method
Measurement: Kd = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 193.23, ALogP 1.71, HBA 3, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: JWZLANUHRXGDET-CCKFTAQKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-CTOP from Mu-type opioid receptor in Sprague-Dawley rat brain homogenate after 180 mins by scintillation counting
Measurement: IC50 = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 455.52, ALogP -0.9, HBA 6, HBD 6, PSA 176.64, QED 0.26
Compound (SMILES): COC1(c2cc(F)cc(OCc3nc(-c4ccc(F)cc4)c(S(N)(=O)=O)o3)c2)CCOCC1
InChIKey: QVCBATPHRWJYIH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: The 5-lipoxygenase activity by the inhibition of calcium ionophore-induced leukotriene B4 production in human blood.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 480.49, ALogP 3.5, HBA 7, HBD 1, PSA 113.88, QED 0.55
Compound (SMILES): Cc1cc(-c2ccccc2)n(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: IYQBBPZGSNHUDK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: The compound was evaluated for its inhibitory activity against 5-lipoxygenase using granulocytes-type cells
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.39, ALogP 3.25, HBA 4, HBD 0, PSA 51.96, QED 0.75
Compound (SMILES): CCCCc1cc(-c2ccccc2)n(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: UYTGVWPXYLXVSF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: The compound was evaluated for its inhibitory activity against 5-lipoxygenase using granulocytes-type cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 354.48, ALogP 4.29, HBA 4, HBD 0, PSA 51.96, QED 0.66
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: VSCGUBNFPMURGN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 76-98
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 450.89, ALogP 4.83, HBA 8, HBD 2, PSA 115.17, QED 0.38
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccccc3Cl)n3nc(-c4ccco4)nc23)n1
InChIKey: RPCXHHPLDXSEJF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 83-120
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 450.89, ALogP 4.83, HBA 8, HBD 2, PSA 115.17, QED 0.38
Compound (SMILES): c1cnc(N[C@H]2CC[C@H](CCN3CCN(c4ncccn4)CC3)CC2)nc1
InChIKey: VFYMYMGVYBHBAW-IYARVYRRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: The binding affinity by measuring its ability to displace [3H]8-OH-DPAT radioligand in 5-hydroxytryptamine 1A receptor on rat hippocampal preparation
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 367.5, ALogP 2.45, HBA 7, HBD 1, PSA 70.07, QED 0.84
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: CZXXPASTKDXVRM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: The compound was evaluated for its inhibitory activity against 5-lipoxygenase using granulocytes-type cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.43, ALogP 3.12, HBA 6, HBD 0, PSA 78.26, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(CO)cc2-c2ccccc2)cc1
InChIKey: AKYAXJLSWCRMRL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: The compound was evaluated for its inhibitory activity against 5-lipoxygenase using granulocytes-type cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.39, ALogP 2.44, HBA 5, HBD 1, PSA 72.19, QED 0.8
Compound (SMILES): c1cnc(N[C@H]2CC[C@H](CCN3CCN(c4ccncc4)CC3)CC2)nc1
InChIKey: SBJAROVNDHTDKY-WGSAOQKQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: The binding affinity by measuring its ability to displace [3H]8-OH-DPAT radioligand in 5-hydroxytryptamine 1A receptor on rat hippocampal preparation
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 366.51, ALogP 3.05, HBA 6, HBD 1, PSA 57.18, QED 0.85
Compound (SMILES): COC1(c2cc(F)cc(OCc3cc(-c4ccc(Cl)cc4)n(S(N)(=O)=O)n3)c2)CCOCC1
InChIKey: WYRUXQCDQBMXFY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase activity of compound evaluated as determined by the inhibition of calcium ionophore-induced leukotriene B4 production in human blood.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 495.96, ALogP 3.63, HBA 7, HBD 1, PSA 105.67, QED 0.54
Compound (SMILES): C[C@](CCC(=O)O)(NC(=O)c1ccc(CCC2CNc3nc(N)nc(N)c3C2)cc1)C(=O)O
InChIKey: OTSGPZJZRLKKGY-VOVKCACBSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: Inhibitory activity against murine glycinamide ribonucleotide formyltransferase (GARFT) enzyme
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 456.5, ALogP 1.3, HBA 8, HBD 6, PSA 193.55, QED 0.32
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: PKFRXUCKLQZSPD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 312-515
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 415.46, ALogP 3.72, HBA 8, HBD 1, PSA 103.14, QED 0.43
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: SVDLLGYVNRRWDR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 118-173
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 401.43, ALogP 3.33, HBA 8, HBD 1, PSA 103.14, QED 0.47
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: ICVHZJCIDVQQJU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 83-120
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 453.26, ALogP 3.68, HBA 8, HBD 2, PSA 115.17, QED 0.43
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccnc(Cl)c1)c1ccc(Cl)cc1
InChIKey: IPBTXMKQNSMMMI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 500.36, ALogP 4.63, HBA 6, HBD 0, PSA 79.81, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: FNOVENHZHXUETK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 93-130
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 388.39, ALogP 3.22, HBA 8, HBD 2, PSA 115.17, QED 0.49
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccccc3OC)n3nc(-c4ccco4)nc23)n1
InChIKey: BEIRGCYOTBHQCE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 446.47, ALogP 4.19, HBA 9, HBD 2, PSA 124.4, QED 0.38
Compound (SMILES): CCn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: GXSUORPDPIUXJS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 387.4, ALogP 2.94, HBA 8, HBD 1, PSA 103.14, QED 0.5
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: ITAQPDVKHQKIHR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 433.39, ALogP 3.31, HBA 10, HBD 2, PSA 158.31, QED 0.32
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: TWURXTVPZRAVFY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 103-140
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 392.35, ALogP 3.05, HBA 8, HBD 2, PSA 115.17, QED 0.49
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: SPQHOKINAATLLJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 105-170
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 484.44, ALogP 5.2, HBA 8, HBD 2, PSA 115.17, QED 0.34
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: YWIKZGGTUBVHBL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 36-70
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 434.44, ALogP 4.32, HBA 8, HBD 2, PSA 115.17, QED 0.41
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: BMCOYZDNAMZDPR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 47-93
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 495.34, ALogP 4.94, HBA 8, HBD 2, PSA 115.17, QED 0.34
Compound (SMILES): C[C@](CCC(=O)O)(NC(=O)c1ccc(CCC2CNc3nc(N)nc(N)c3C2)o1)C(=O)O
InChIKey: WVFMOCGMKPUTRR-AKYJZCGHSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: Inhibitory activity against murine glycinamide ribonucleotide formyltransferase (GARFT) enzyme
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 446.46, ALogP 0.89, HBA 9, HBD 6, PSA 206.69, QED 0.32
Compound (SMILES): C[C@](CCC(=O)O)(NC(=O)c1ccc(CCC2CNc3nc(N)nc(N)c3C2)s1)C(=O)O
InChIKey: KHOJROSRJZQVSX-AKYJZCGHSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: Inhibitory activity against murine glycinamide ribonucleotide formyltransferase (GARFT) enzyme
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 462.53, ALogP 1.36, HBA 9, HBD 6, PSA 193.55, QED 0.32
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: GQNTYJRUQFVQDY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 261-336
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 467.29, ALogP 4.16, HBA 8, HBD 2, PSA 115.17, QED 0.41
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: UVJDRLQYFHNJIK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 300-414
Measurement: Ki = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 457.28, ALogP 4.7, HBA 8, HBD 2, PSA 115.17, QED 0.4
Compound (SMILES): Nc1cc(F)ccc1C(=O)CCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CCCC3
InChIKey: HKELRUMBUSUQHV-FYYLOGMGSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor using [125I]DOI as radioligand.
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 407.53, ALogP 4.39, HBA 4, HBD 1, PSA 49.57, QED 0.59
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(C)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: VWSPWOIXVVRAKZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 23-40
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 402.42, ALogP 3.71, HBA 8, HBD 2, PSA 115.17, QED 0.47
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)O)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: JZZSDHBUYACBNN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.46, ALogP 2.64, HBA 10, HBD 3, PSA 169.54, QED 0.33
Compound (SMILES): Nc1ccccc1C(=O)CCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CCCC3
InChIKey: IOXYLQYEPCUPNE-FYYLOGMGSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor using [125I]DOI as radioligand.
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 389.54, ALogP 4.25, HBA 4, HBD 1, PSA 49.57, QED 0.61
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc4c(c3)OCO4)n3nc(-c4ccco4)nc23)n1
InChIKey: FVFSYIHQKDNCSO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 37-63
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 432.4, ALogP 3.13, HBA 10, HBD 2, PSA 133.63, QED 0.44
Compound (SMILES): COc1ccc(C2OC(=O)NC2=O)c(OC)c1
InChIKey: DYQPYOADVGRZGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 at +10 charge state for protein to compound complex after 10 mins by nanoESI-MS method
Measurement: Kd = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 237.21, ALogP 1.01, HBA 5, HBD 1, PSA 73.86, QED 0.85
Compound (SMILES): Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCC3
InChIKey: HKELRUMBUSUQHV-GMAHTHKFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor using [125I]DOI as radioligand.
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 407.53, ALogP 4.39, HBA 4, HBD 1, PSA 49.57, QED 0.59
Compound (SMILES): c1ccc(N2CCN(CCC[C@H]3CC[C@H](Nc4ncccn4)CC3)CC2)cc1
InChIKey: GXOXNWXNCBKFTM-MEMLXQNLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: The binding affinity by measuring its ability to displace [3H]8-OH-DPAT radioligand in 5-hydroxytryptamine 1A receptor on rat hippocampal preparation
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 379.55, ALogP 4.05, HBA 5, HBD 1, PSA 44.29, QED 0.79
Compound (SMILES): Fc1ccc(N2CCN(CC[C@H]3CC[C@H](Nc4ncccn4)CC3)CC2)cc1
InChIKey: FANDJZBJYJYKGY-KESTWPANSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: The binding affinity by measuring its ability to displace [3H]8-OH-DPAT radioligand in 5-hydroxytryptamine 1A receptor on rat hippocampal preparation
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 383.52, ALogP 3.8, HBA 5, HBD 1, PSA 44.29, QED 0.82
Compound (SMILES): Nc1ccccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCC3
InChIKey: IOXYLQYEPCUPNE-GMAHTHKFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor using [125I]DOI as radioligand.
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 389.54, ALogP 4.25, HBA 4, HBD 1, PSA 49.57, QED 0.61
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O
InChIKey: JWOGUUIOCYMBPV-GMFLJSBRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in HEK293 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 623.8, ALogP 3.07, HBA 7, HBD 3, PSA 138.84, QED 0.31
Compound (SMILES): Nc1cc(F)ccc1C(=O)CCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CCCS3
InChIKey: DPASSLWFBPICMV-TZIWHRDSSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards 5-hydroxytryptamine 2C receptor using [125I]DOI as radioligand.
Measurement: Ki = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 425.57, ALogP 4.54, HBA 5, HBD 1, PSA 49.57, QED 0.56
Compound (SMILES): COC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(S(C)(=O)=O)cc4)n3)c2)CCOCC1
InChIKey: WSCRVCJAJAXULJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: The compound was evaluated for its inhibitory activity against 5-lipoxygenase using granulocytes-type cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 536.63, ALogP 5.31, HBA 7, HBD 0, PSA 79.65, QED 0.3
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3cccc(OC)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: WWOJSFIUZDNCOE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 78-114
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 446.47, ALogP 4.19, HBA 9, HBD 2, PSA 124.4, QED 0.38
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN1CCC2(CC1)OC(=O)C(c1ccccc1)(c1ccccc1)O2)CCCCCCN1CCC2(CC1)OC(=O)C(c1ccccc1)(c1ccccc1)O2
InChIKey: VWEQLDJRUYNWOE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic receptor (M3) in rat submaxillary gland homogenates
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 955.34, ALogP 10.93, HBA 10, HBD 0, PSA 84.02, QED 0.04
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN1CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1)CCCCCCN1CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1
InChIKey: YYSVGDFPWCNCAT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic receptor (M3) in rat submaxillary gland homogenates
Measurement: Ki = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 927.37, ALogP 11.99, HBA 8, HBD 0, PSA 65.56, QED 0.04
Compound (SMILES): COc1cc2c(c(O)c1OC)c(=O)c1ccccc1n2C
InChIKey: ATBZZQPALSPNMF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Affinity at Adenosine A2A receptor in rat striatal membranes by [3H]- CGS 21680 displacement.
Measurement: Ki = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 285.3, ALogP 2.41, HBA 5, HBD 1, PSA 60.69, QED 0.73
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: IFNPTXPWWYFXLK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 461.44, ALogP 4.09, HBA 10, HBD 2, PSA 158.31, QED 0.27
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: FMBRLWKPOKELMV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1115 nM (pChEMBL 5.949999809265137)
Descriptors: MW 447.42, ALogP 3.7, HBA 10, HBD 2, PSA 158.31, QED 0.29
Compound (SMILES): S=c1[nH]ccn1Cc1ccccc1
InChIKey: AOCFYLGZVCPZML-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05754
Assay: Inhibition of Dopamine beta hydroxylase in spontaneously hypertensive rats; Value range from 8.9-13
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 190.27, ALogP 2.59, HBA 2, HBD 1, PSA 20.72, QED 0.72
Compound (SMILES): O=C1NC(=O)C(c2ccccc2)O1
InChIKey: SBYYYVAMWBVIIX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 at +10 charge state for protein to compound complex after 10 mins by nanoESI-MS method
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 177.16, ALogP 0.99, HBA 3, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): Cc1ccc2c(ccn2C[C@@H]2C/C=C/[C@H](c3ccc(CP(=O)(O)O)cc3)[C@H](CC(=O)O)C(=O)NC3(CCCCC3)C(=O)N[C@@H](CC(N)=O)C(=O)NC2)c1
InChIKey: WYANCIQWFFQARP-AZSCFGFUSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory concentration against growth factor receptor bound protein 2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 749.8, ALogP 3.37, HBA 7, HBD 7, PSA 230.15, QED 0.13
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc4c(c3)OCO4)n3nc(-c4ccco4)nc23)n1
InChIKey: FCRUKTDNWPIBOC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 57-105
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 460.45, ALogP 3.91, HBA 10, HBD 2, PSA 133.63, QED 0.39
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(C)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: IROKGKLLWZLKKI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 127-203
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 430.47, ALogP 4.49, HBA 8, HBD 2, PSA 115.17, QED 0.41
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: YWJADWXQSSUICH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 cells; range 26-45
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 485.34, ALogP 5.48, HBA 8, HBD 2, PSA 115.17, QED 0.33
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: ZFWFVVFEJZLCTO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 33-48
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 388.39, ALogP 3.4, HBA 8, HBD 2, PSA 115.17, QED 0.49
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccccc3Cl)n3nc(-c4ccco4)nc23)n1
InChIKey: ICNNXGJLOCFASJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 174-230
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 408.81, ALogP 3.57, HBA 8, HBD 2, PSA 115.17, QED 0.47
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: YNNNCAAPQRZSHQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 408.81, ALogP 3.57, HBA 8, HBD 2, PSA 115.17, QED 0.47
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C1(NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: WZGNAZRSYCLARN-WLYDAUPHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory activity against Opioid receptor delta 1 of mouse vas deferens (MVD)
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 704.78, ALogP -2.74, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): Oc1ccc(Cn2cc[nH]c2=S)cc1
InChIKey: WVWZHFJGVDNBDA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 206.27, ALogP 2.3, HBA 3, HBD 2, PSA 40.95, QED 0.74
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)no1
InChIKey: XKNAGLMNQADBQE-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full-length FLAG-6His-TEV tagged human RIP2 expressed in Sf9 cells by fluorescent polarization assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 352.39, ALogP 4.8, HBA 5, HBD 2, PSA 89.28, QED 0.7