lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(N2CCN(C[C@H]3CC[C@H](Nc4ncccn4)CC3)CC2)cc1
InChIKey: WQFGYARLKCXPCQ-WGSAOQKQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity determined by measuring displacement of [3H]spiperone from cloned Human Dopamine receptor D3 in CHO-K1 cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards DA D2 receptor using [3H]N-methyl-spiperone as radioligand.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards DA D2 receptor using [3H]N-methyl-spiperone as radioligand.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 393.56, ALogP 4.02, HBA 5, HBD 1, PSA 49.57, QED 0.61
Compound (SMILES): N[C@@H](C[C@H](CCCc1ccccc1)C(=O)O)C(=O)O
InChIKey: WXUSMGPIDBQKHZ-RYUDHWBXSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Binding affinity against Ionotropic glutamate receptor using ACPD sensitive [3H]- glutamate displacement from rat forebrain preparations
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 265.31, ALogP 1.51, HBA 3, HBD 3, PSA 100.62, QED 0.66
Compound (SMILES): S=C(NCc1ccccc1)NNc1ccccc1
InChIKey: BXIJDLFIMVLRQN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
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: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 532.78, ALogP 6.12, HBA 2, HBD 0, PSA 14.24, QED 0.24
Compound (SMILES): O=C(Nc1ccccc1)C12CC1/C(=N\O)c1ccccc1O2
InChIKey: FPXPIEZPAXSELW-CYVLTUHYSA-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 294.31, ALogP 2.65, HBA 4, HBD 2, PSA 70.92, QED 0.66
Compound (SMILES): N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)[C@H](Cc1ccccc1)CN2Cc1c[nH]cn1
InChIKey: OLCWFLWEHWLBTO-HSZRJFAPSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Inhibition of HRAS (unknown origin) farnesylation
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards DA D2 receptor using [3H]N-methyl-spiperone as radioligand.
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards DA D2 receptor using [3H]N-methyl-spiperone as radioligand.
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 425.57, ALogP 4.54, HBA 5, HBD 1, PSA 49.57, QED 0.56
Compound (SMILES): CN(CCc1ccccc1)CC[C@H]1CC[C@H](Nc2ncccn2)CC1
InChIKey: OMLKVBCFEFXJLV-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 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 338.5, ALogP 4.01, HBA 4, HBD 1, PSA 41.05, QED 0.79
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)C[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)O)NC(=O)[C@H]2CCCN2C1=O
InChIKey: INRZBRHSRNSXKF-DZBITMGJSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Bos taurus
UniProt: P28088
Assay: Binding activity against Endothelin B receptor expressed from bovine cerebellum membrane preparation
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 2054.21
Compound (SMILES): C1=C(c2ccccc2)CCN(CC[C@H]2CC[C@H](Nc3ncccn3)CC2)C1
InChIKey: BDHDIEVXYUODTG-XYWHTSSQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity determined by measuring displacement of [3H]spiperone from cloned Human Dopamine receptor D3 in CHO-K1 cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 362.52, ALogP 4.63, HBA 4, HBD 1, PSA 41.05, QED 0.81
Compound (SMILES): N[C@@H](C[C@H](CCC(c1ccccc1)c1ccccc1)C(=O)O)C(=O)O
InChIKey: QMFKCYNELPKFIX-WMZOPIPTSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Binding affinity against Ionotropic glutamate receptor using ACPD sensitive [3H]- glutamate displacement from rat forebrain preparations
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 341.41, ALogP 3.1, HBA 3, HBD 3, PSA 100.62, QED 0.65
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)O)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: CUKROFJHIKPBQG-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 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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 265-400
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards DA D2 receptor using [3H]N-methyl-spiperone as radioligand.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 407.58, ALogP 4.41, HBA 5, HBD 1, PSA 49.57, QED 0.59
Compound (SMILES): CCCN(CCC)CC[C@H]1CC[C@H](Nc2ncccn2)CC1
InChIKey: QOGRQXGQKOEKKF-QAQDUYKDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity determined by measuring displacement of [3H]spiperone from cloned Human Dopamine receptor D3 in CHO-K1 cells
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 304.48, ALogP 3.96, HBA 4, HBD 1, PSA 41.05, QED 0.75
Compound (SMILES): c1cnc(N[C@H]2CC[C@H](CCN3CCc4ccccc4C3)CC2)nc1
InChIKey: BEKYXSCBRPYPCE-IRJFHVNHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity determined by measuring displacement of [3H]spiperone from cloned Human Dopamine receptor D3 in CHO-K1 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 336.48, ALogP 3.9, HBA 4, HBD 1, PSA 41.05, QED 0.9
Compound (SMILES): NC/C=C(\CF)C(=O)O
InChIKey: YAOAKJZTKSOIOL-DAFODLJHSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P80404
Assay: Compound was tested for the inhibitory effect against Gamma-amino-N-butyrate transaminase from bacteria
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 133.12, ALogP -0.07, HBA 2, HBD 2, PSA 63.32, QED 0.53
Compound (SMILES): COc1ccccc1NC(=O)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: GXDMHIOIHZQMCR-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; range 379-535
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 654-856
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 102-215
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
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: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Binding affinity to ABCB1 nucleotide binding domain 2
Measurement: Kd = 67.61 nM (pChEMBL 7.170000076293945)
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: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.25, ALogP 2.54, HBA 4, HBD 1, PSA 80.15, QED 0.58
Compound (SMILES): N[C@@H]1CCCC[C@H]1NC(=O)c1ccc2c3c(ncnc13)-c1ccccc1C2=O
InChIKey: YEIPENKZKGYLPU-IAGOWNOFSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: Antagonistic activity against [125I]-Tyr-ovine CRF binding to Corticotropin releasing factor receptor 2 beta
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 2.84, HBA 5, HBD 2, PSA 97.97, QED 0.56
Compound (SMILES): N[C@H]1CCCC[C@H]1NC(=O)c1ccc2c3c(ncnc13)-c1ccccc1C2=O
InChIKey: YEIPENKZKGYLPU-DLBZAZTESA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: Antagonistic activity against [125I]-Tyr-ovine CRF binding to Corticotropin releasing factor receptor 2 beta
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 2.84, HBA 5, HBD 2, PSA 97.97, QED 0.56
Compound (SMILES): CCN(CC)N=O
InChIKey: WBNQDOYYEUMPFS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 102.14, ALogP 1.01, HBA 2, HBD 0, PSA 32.67, QED 0.39
Compound (SMILES): Cc1c(C(=O)N2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: CWSACUXIWLPICP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity against Cannabinoid receptor 2 in mouse spleen
Measurement: Ki = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 493.23, ALogP 6.54, HBA 3, HBD 0, PSA 38.13, QED 0.42
Compound (SMILES): Nc1cc(F)ccc1C(=O)CCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CCO3
InChIKey: LEDYBEGWCAWDCY-UYAOXDASSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards DA D2 receptor using [3H]N-methyl-spiperone as radioligand.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity towards retinoic acid receptor beta was determined using [3H]ATRA (5 nM) as radioligand
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards DA D2 receptor using [3H]N-methyl-spiperone as radioligand.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards DA D2 receptor using [3H]N-methyl-spiperone as radioligand.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity determined by measuring displacement of [3H]spiperone from cloned Human Dopamine receptor D3 in CHO-K1 cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
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: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity determined by measuring displacement of [3H]spiperone from cloned Human Dopamine receptor D3 in CHO-K1 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 294-480
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 420.41, ALogP 3.93, HBA 8, HBD 2, PSA 115.17, QED 0.45
Compound (SMILES): CC1=C(CC(=O)O)c2cccc3cccc(c23)C1=O
InChIKey: YCZZTBZEHXEKHP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase (or polyol accumulation) in isolated rat sciatic nerve by compound at (10E-5) M concentration
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 252.27, ALogP 3.28, HBA 2, HBD 1, PSA 54.37, QED 0.89
Compound (SMILES): O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3)c1ccccc1
InChIKey: JJEUGQSNWGGUIG-SFTDATJTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards DA D2 receptor using [3H]N-methyl-spiperone as radioligand.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards DA D2 receptor using [3H]N-methyl-spiperone as radioligand.
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
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: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity towards retinoic acid receptor beta was determined using [3H]ATRA (5 nM) as radioligand
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity towards retinoic acid receptor beta was determined using [3H]ATRA (5 nM) as radioligand
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 368.48, ALogP 6.04, HBA 1, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)C[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]2CCCN2C1=O
InChIKey: XIIPOLLCNQAOCP-BZKKMFIFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Bos taurus
UniProt: P28088
Assay: Binding activity against Endothelin B receptor expressed from bovine cerebellum membrane preparation
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 2043.19
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)C[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)O)NC(=O)[C@H]2CCCN2C1=O
InChIKey: OFBYADRXCKVRII-AYGSKZBASA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Bos taurus
UniProt: P28088
Assay: Binding activity against Endothelin B receptor expressed from bovine cerebellum membrane preparation
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1914.03
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc4c(c3)OCO4)n3nc(-c4ccco4)nc23)n1
InChIKey: MWPIAGIXDKLYME-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 552-839
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 330-478
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 290-418
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards DA D2 receptor using [3H]N-methyl-spiperone as radioligand.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity towards retinoic acid receptor beta was determined using [3H]ATRA (5 nM) as radioligand
Measurement: Kd = 87 nM (pChEMBL 7.059999942779541)
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 114-179
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
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(c4nccs4)CC3)CC2)nc1
InChIKey: MTQWOJOFKUQLJW-QAQDUYKDSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 372.54, ALogP 3.12, HBA 7, HBD 1, PSA 57.18, QED 0.84
Compound (SMILES): c1cnc(N[C@H]2CC[C@H](CCN3CCN(c4cnccn4)CC3)CC2)nc1
InChIKey: JEEXKVNFXCLLCQ-IYARVYRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity determined by measuring displacement of [3H]spiperone from cloned Human Dopamine receptor D3 in CHO-K1 cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
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 +9, +10 and +11 charge states for protein to compound complex after 10 mins by nanoESI-MS method
Measurement: Kd = 17400 nM (pChEMBL 4.760000228881836)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of DOR (unknown origin)
Measurement: IC50 = 1247 nM (pChEMBL 5.900000095367432)
Descriptors: MW 455.52, ALogP -0.9, HBA 6, HBD 6, PSA 176.64, QED 0.26
Compound (SMILES): O=c1c(O)c(-c2ccc(Cl)cc2Cl)oc2cc(O)cc(O)c12
InChIKey: SKWMTRHMWQXILY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Binding affinity to nucleotide-binding domain (NBD2) of P-Glycoprotein
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.13, ALogP 3.88, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): O=C(c1cccc(CN2CCN3c4ccccc4OCC3C2)c1)N1CCCCC1
InChIKey: MLQBZMDETHZBJW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was measured in vivo for its binding affinity at Dopamine receptor D2 using [3H]spiperone as radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 391.52, ALogP 3.4, HBA 4, HBD 0, PSA 36.02, QED 0.8
Compound (SMILES): O=C(c1cccc(CN2CCN3c4ccccc4OCC3C2)c1)N1CCc2ccccc21
InChIKey: DDOCOMAAXSLYLB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was measured in vivo for its binding affinity at Dopamine receptor D2 using [3H]spiperone as radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 425.53, ALogP 3.97, HBA 4, HBD 0, PSA 36.02, QED 0.64
Compound (SMILES): O=C(c1cccc(CN2CCc3c([nH]c4ccccc34)C2)c1)N1CCCCC1
InChIKey: GPBYZZHKBHRMCG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was measured in vivo for its binding affinity at Dopamine receptor D2 using [3H]spiperone as radioligand.
Measurement: Ki = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 373.5, ALogP 4.35, HBA 2, HBD 1, PSA 39.34, QED 0.74
Compound (SMILES): O=c1c(O)c(-c2ccc(F)cc2)oc2cc(O)cc(O)c12
InChIKey: ARXMHGNBODSKBL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Binding affinity to nucleotide-binding domain (NBD2) of P-Glycoprotein
Measurement: Kd = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 288.23, ALogP 2.72, HBA 5, HBD 3, PSA 90.9, QED 0.64
Compound (SMILES): O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2
InChIKey: FTPNDTDWYBYXCF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Binding affinity to PDE5 (unknown origin) assessed as inhibition constant
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 507.5, ALogP 5.85, HBA 6, HBD 1, PSA 110.84, QED 0.24
Compound (SMILES): COC1(c2cc(F)cc(OCc3nc(-c4ccc(F)cc4)c(S(N)(=O)=O)o3)c2)CCOCC1
InChIKey: QVCBATPHRWJYIH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: The compound was evaluated for prostaglandin E2 inhibition using recombinant Prostaglandin G/H synthase 2
Measurement: IC50 < 100 nM (pChEMBL 7)
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: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: The compound was evaluated for its inhibitory activity against Prostaglandin G/H synthase 2 using osteosarcomes cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: The compound was evaluated for its inhibitory activity against Prostaglandin G/H synthase 2 using osteosarcomes cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 91-137
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 245-319
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
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: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity determined by measuring displacement of [3H]spiperone from cloned Human Dopamine receptor D3 in CHO-K1 cells
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
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: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: The compound was evaluated for its inhibitory activity against Prostaglandin G/H synthase 2 using osteosarcomes 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: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: The compound was evaluated for its inhibitory activity against Prostaglandin G/H synthase 2 using osteosarcomes 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: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity determined by measuring displacement of [3H]spiperone from cloned Human Dopamine receptor D3 in CHO-K1 cells
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 366.51, ALogP 3.05, HBA 6, HBD 1, PSA 57.18, QED 0.85
Compound (SMILES): Nc1ccc(-c2ccc(C(=O)N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)o2)cc1
InChIKey: RGBHMNDYUQZHBN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Binding affinity to PDE5 (unknown origin) assessed as inhibition constant
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 477.52, ALogP 5.53, HBA 5, HBD 2, PSA 93.72, QED 0.33
Compound (SMILES): COC1(c2cc(F)cc(OCc3cc(-c4ccc(Cl)cc4)n(S(N)(=O)=O)n3)c2)CCOCC1
InChIKey: WYRUXQCDQBMXFY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: The compound was evaluated for prostaglandin E2 inhibition using recombinant Prostaglandin G/H synthase 2
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 495.96, ALogP 3.63, HBA 7, HBD 1, PSA 105.67, QED 0.54
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)C[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]2CCCN2C1=O
InChIKey: XIIPOLLCNQAOCP-FJRIBOKCSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Bos taurus
UniProt: P28088
Assay: Binding activity against Endothelin B receptor expressed from bovine cerebellum membrane preparation
Measurement: IC50 > 98 nM (pChEMBL 7.008999824523926)
Descriptors: MW 2043.19
Compound (SMILES): C[C@](CCC(=O)O)(NC(=O)c1ccc(CCC2CNc3nc(N)nc(N)c3C2)cc1)C(=O)O
InChIKey: OTSGPZJZRLKKGY-VOVKCACBSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory activity against recombinant human Thymidylate synthase
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 525-691
Measurement: Ki = 602 nM (pChEMBL 6.21999979019165)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 255-366
Measurement: Ki = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 401.43, ALogP 3.33, HBA 8, HBD 1, PSA 103.14, QED 0.47
Compound (SMILES): CCCCN(CCCC)[C@@H]1CCc2cccc(O)c2C1
InChIKey: SYSODJPJTHIXAV-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cortex membranes after 15 mins by liquid scintillation spectrometric method
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 275.44, ALogP 4.15, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): CCN(CC)[C@@H]1CCc2cccc(O)c2C1
InChIKey: KELVYHRCPWEBTF-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cortex membranes after 15 mins by liquid scintillation spectrometric method
Measurement: Ki = 9.65 nM (pChEMBL 8.020000457763672)
Descriptors: MW 219.33, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(Br)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: ICVHZJCIDVQQJU-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; range 512-698
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
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: Activity of selected HIV-1 N-acylthiocarbamates in enzyme assay against Virion-Associated reverse transcriptase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 601-888
Measurement: Ki = 731 nM (pChEMBL 6.139999866485596)
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]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.5754 nM (pChEMBL 9.239999771118164)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 714 nM (pChEMBL 6.150000095367432)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1134 nM (pChEMBL 5.949999809265137)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 262-814
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 25-40
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 253-401
Measurement: Ki = 318 nM (pChEMBL 6.5)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 222-400
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 495.34, ALogP 4.94, HBA 8, HBD 2, PSA 115.17, QED 0.34
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)OC
InChIKey: MOPVYNAAXAJXEV-IQTJLPEBSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Agonist activity at human PK-tagged OXER1 expressed in CHOK1 cells assessed as EA-tagged beta-arrestin recruitment by beta-galactosidase enzyme fragment complementation assay
Measurement: EC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 332.48, ALogP 5.48, HBA 3, HBD 0, PSA 43.37, QED 0.14
Compound (SMILES): C[C@](CCC(=O)O)(NC(=O)c1ccc(CCC2CNc3nc(N)nc(N)c3C2)o1)C(=O)O
InChIKey: WVFMOCGMKPUTRR-AKYJZCGHSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory activity against recombinant human Thymidylate synthase enzyme
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
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: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory activity against recombinant human Thymidylate synthase enzyme
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 30-54
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 453-609
Measurement: Ki = 526 nM (pChEMBL 6.28000020980835)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards DA D2 receptor using [3H]N-methyl-spiperone as radioligand.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; range 248-276
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 402.42, ALogP 3.71, HBA 8, HBD 2, PSA 115.17, QED 0.47
Compound (SMILES): O=NN(c1ccccc1)c1ccccc1
InChIKey: UBUCNCOMADRQHX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 198.22, ALogP 3.51, HBA 2, HBD 0, PSA 32.67, QED 0.56
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)O)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: JZZSDHBUYACBNN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards DA D2 receptor using [3H]N-methyl-spiperone as radioligand.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in HEK293 cells; range 511-648
Measurement: Ki = 576 nM (pChEMBL 6.239999771118164)
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 +9, +10 and +11 charge states for protein to compound complex after 10 mins by nanoESI-MS method
Measurement: Kd = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 237.21, ALogP 1.01, HBA 5, HBD 1, PSA 73.86, QED 0.85
Compound (SMILES): CC(C)C(NC(=O)CN1C(=O)[C@@H](NC(=O)c2ccc(C(=O)NS(=O)(=O)c3ccc(Cl)cc3)cc2)C[S+]([O-])c2ccccc21)C(=O)C(F)(F)F
InChIKey: NWIKXJQGKACVOI-NFVPTHIBSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 741.17, ALogP 2.98, HBA 8, HBD 3, PSA 181.88, QED 0.27
Compound (SMILES): Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCC3
InChIKey: HKELRUMBUSUQHV-GMAHTHKFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards DA D2 receptor using [3H]N-methyl-spiperone as radioligand.
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
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: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity determined by measuring displacement of [3H]spiperone from cloned Human Dopamine receptor D3 in CHO-K1 cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
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: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity determined by measuring displacement of [3H]spiperone from cloned Human Dopamine receptor D3 in CHO-K1 cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards DA D2 receptor using [3H]N-methyl-spiperone as radioligand.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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 (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GU59
Assay: Binding affinity towards HDAC enzyme derived from Eimeria tenella protozoa
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 623.8, ALogP 3.07, HBA 7, HBD 3, PSA 138.84, QED 0.31
Compound (SMILES): O=NN(CCO)CCO
InChIKey: YFCDLVPYFMHRQZ-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 134.13, ALogP -1.05, HBA 4, HBD 2, PSA 73.13, QED 0.37
Compound (SMILES): Nc1cc(F)ccc1C(=O)CCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CCCS3
InChIKey: DPASSLWFBPICMV-TZIWHRDSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards DA D2 receptor using [3H]N-methyl-spiperone as radioligand.
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
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: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: The compound was evaluated for its inhibitory activity against Prostaglandin G/H synthase 2 using osteosarcomes cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 536.63, ALogP 5.31, HBA 7, HBD 0, PSA 79.65, QED 0.3
Compound (SMILES): O=C(O)c1nccn1Cc1ccccc1
InChIKey: QEEBXPXPYKOARL-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory activity was determined against bovine dopamine beta-hydroxylase (DBH)
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 202.21, ALogP 1.63, HBA 3, HBD 1, PSA 55.12, QED 0.82
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Nc3cccc(OC)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: WWOJSFIUZDNCOE-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; range 184-333
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 446.47, ALogP 4.19, HBA 9, HBD 2, PSA 124.4, QED 0.38
Compound (SMILES): Nc1ccc(C(=O)NCc2ccccc2)cc1
InChIKey: ZWMQLNXGNSNUEO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 226.28, ALogP 2.2, HBA 2, HBD 2, PSA 55.12, QED 0.79
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 M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic receptor (M2) in rat heart homogenates
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 955.34, ALogP 10.93, HBA 10, HBD 0, PSA 84.02, QED 0.04