lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NC(CO)CO)nc2N)cc1I
InChIKey: PAYROHWFGZADBR-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at P2X4 receptor up to 10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.3, ALogP 2.35, HBA 8, HBD 4, PSA 122.75, QED 0.43
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1.[Na+]
InChIKey: VUFGUVLLDPOSBC-XRZFDKQNSA-M
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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 396.45, ALogP 0.59, HBA 7, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): CNc1nc2sc(-c3cccc(CNC(C)=O)c3)nc2c2c1ncn2C
InChIKey: JBRXERAIDOFGSA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.45, ALogP 2.92, HBA 7, HBD 2, PSA 84.73, QED 0.58
Compound (SMILES): c1cncc(N2CCC3(CCCN3)C2)c1
InChIKey: NXIPMBQVNTWEEX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in IMR32 cell membrane by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 203.29, ALogP 1.41, HBA 3, HBD 1, PSA 28.16, QED 0.75
Compound (SMILES): Clc1cccc(COc2cncc(N3CCNCC3)n2)c1
InChIKey: PCWGGOVOEWHPMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as induction of intracellular calcium release measured for 90 secs by fluorescence assay
Measurement: EC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 304.78, ALogP 2.12, HBA 5, HBD 1, PSA 50.28, QED 0.94
Compound (SMILES): O=C(Nc1nc(C(F)(F)F)co1)C1c2ccccc2Oc2ccccc21
InChIKey: GSGDLBUOSWGZER-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Positive allosteric modulation of rat mGlu1 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 276.5 nM (pChEMBL 6.559999942779541)
Descriptors: MW 360.29, ALogP 4.57, HBA 4, HBD 1, PSA 64.36, QED 0.73
Compound (SMILES): FC(F)(F)c1cccc(-c2nnc3ccc(NC4CCNCC4)nn23)c1
InChIKey: SENFEQVLOFSJFU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 362.36, ALogP 2.97, HBA 6, HBD 2, PSA 67.14, QED 0.75
Compound (SMILES): O=C(O)c1cc2occc2[nH]1
InChIKey: MMAIBGHDBYQYDI-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant N-terminal His-tagged DAO Y224A mutant expressed in Escherichia coli BL21(DE3) using D-alanine as substrate after 10 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 151.12, ALogP 1.46, HBA 2, HBD 2, PSA 66.23, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3cccc(F)c3)c(C#N)c2)n1
InChIKey: MGEYXYRIODCARZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 331.35, ALogP 4.32, HBA 3, HBD 1, PSA 65.78, QED 0.78
Compound (SMILES): O[C@H]1CC[C@H](Nc2ccc3nnc(-c4cccc(C(F)(F)F)c4)n3n2)CC1
InChIKey: DJIOCMRPQBSLOC-HDJSIYSDSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 377.37, ALogP 3.53, HBA 6, HBD 2, PSA 75.34, QED 0.73
Compound (SMILES): N/C(CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1)=N\O
InChIKey: OHKKNUFVKFSRIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5HT3 receptor in spontaneously beating guinea pig right atrium assessed as inhibition of serotonin-induced maximum response by noncompetitive binding assay
Measurement: IC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 342.38, ALogP 1.49, HBA 6, HBD 2, PSA 82.39, QED 0.33
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccccc21
InChIKey: DELLOEULSHGYCG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Agonist activity at rat muscarinic M2 expressed in CHO cells assessed as stimulation of calcium mobilization
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.15, ALogP 3.18, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): C[C@@H]1CN(CCO)CCN1c1cc2[nH]c(SC(C)(C)C)nc2cc1Cl
InChIKey: PRUISXHHETXRED-GFCCVEGCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 382.96, ALogP 3.61, HBA 5, HBD 2, PSA 55.39, QED 0.79
Compound (SMILES): O=c1[nH]c2ccc(F)c(Cl)c2cc1O
InChIKey: SJNYFCFQCNCHDD-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35078
Assay: Inhibition of rat recombinant DAAO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 213.59, ALogP 2.03, HBA 2, HBD 2, PSA 53.09, QED 0.7
Compound (SMILES): Oc1noc2cc(Cl)ccc12
InChIKey: SJAPSPJRTQCDNO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by whole cell voltage patch clamp technique
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 169.57, ALogP 2.19, HBA 3, HBD 1, PSA 46.26, QED 0.66
Compound (SMILES): CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.O=C(O)/C=C/C(=O)O
InChIKey: YNQQEYBLVYAWNX-WLHGVMLRSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: PDSP Secondary Binding target: ADRA2B - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 602.42 nM (pChEMBL 6.21999979019165)
Descriptors: MW 309.43, ALogP 4.01, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: PFMPKMYQXOCJMI-VWLOTQADSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8
Measurement: IC50 > 1 nM (pChEMBL 9)
Descriptors: MW 460.62, ALogP 5.27, HBA 4, HBD 2, PSA 78.09, QED 0.4
Compound (SMILES): Cc1nc(C#Cc2cc(F)cc(-c3cccnc3)c2)cs1
InChIKey: YSZKSMMSKUUKKE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 294.35, ALogP 4.05, HBA 3, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): Cc1nc(C#Cc2ccc(-c3cccnc3)c(F)c2)cs1
InChIKey: WSZDFPKNUKEBNH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 294.35, ALogP 4.05, HBA 3, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): CCN1/C(=C/C(C)=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: SAEMBGFHGROQJZ-UHFFFAOYSA-M
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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 379.57, ALogP 6.09, HBA 3, HBD 0, PSA 7.12, QED 0.51
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: CKLGZXFOLMHCMC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human muscarinic M5 expressed in CHO cells assessed as stimulation of calcium mobilization
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 351.28, ALogP 3.32, HBA 4, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3ccccc3)c(C#N)c2)n1
InChIKey: KYTHDBXSBSSRTI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 313.36, ALogP 4.18, HBA 3, HBD 1, PSA 65.78, QED 0.79
Compound (SMILES): CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: UKTIJASCFRNWCB-RMIBSVFLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Aichi/193/2004(H1N1)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 472.54, ALogP -0.01, HBA 8, HBD 6, PSA 193.29, QED 0.09
Compound (SMILES): CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIKey: QNRRHYPPQFELSF-CNYIRLTGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Aichi/193/2004(H1N1)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 346.34, ALogP -2.92, HBA 7, HBD 7, PSA 187.22, QED 0.19
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)C)CC3)s2)cc1
InChIKey: GYETWAWIKBOMPE-OAQYLSRUSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 510.63, ALogP 3.8, HBA 7, HBD 2, PSA 122.24, QED 0.53
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1I
InChIKey: AATPYXMXFBBKFO-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat recombinant P2X3 receptor expressed in CHO cells by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 400.22, ALogP 3.17, HBA 6, HBD 2, PSA 96.28, QED 0.77
Compound (SMILES): CN1CCCN(c2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIKey: DTBFDAJNODVUMF-VOTSOKGWSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of GST-tagged Pim2 preincubated for 30 mins before addition of ATP measured after 30 mins by scintillation counting-reversal assay in presence of 20 uM [gamma33P]ATP
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 338.41, ALogP 2.38, HBA 5, HBD 1, PSA 69.56, QED 0.86
Compound (SMILES): C=CCNc1ncnc2ccc(Br)cc12
InChIKey: BCPOLXUSCUFDGE-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 6789 nM (pChEMBL 5.170000076293945)
Descriptors: MW 264.13, ALogP 2.99, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): Brc1ccc2ncnc(NCc3ccccc3)c2c1
InChIKey: CRIVWOZDTPNCTP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.19, ALogP 4, HBA 3, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N\O)cc1)C1CCCCC1
InChIKey: ZXIBCJHYVWYIKI-PZJWPPBQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.57, ALogP 1.1, HBA 7, HBD 4, PSA 146.35, QED 0.13
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NC(CO)CO)nc2N)cc1I
InChIKey: PAYROHWFGZADBR-UHFFFAOYSA-N
Target: P2X purinoceptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93086
Assay: Antagonist activity at P2X5 receptor up to 10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.3, ALogP 2.35, HBA 8, HBD 4, PSA 122.75, QED 0.43
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1.[Na+]
InChIKey: VUFGUVLLDPOSBC-XRZFDKQNSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.45, ALogP 0.59, HBA 7, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): c1cncc(N2CCC3(CCCN3)C2)c1
InChIKey: NXIPMBQVNTWEEX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 203.29, ALogP 1.41, HBA 3, HBD 1, PSA 28.16, QED 0.75
Compound (SMILES): Clc1cccc(COc2cncc(N3CCNCC3)n2)c1
InChIKey: PCWGGOVOEWHPMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor expressed in tsA201 cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 304.78, ALogP 2.12, HBA 5, HBD 1, PSA 50.28, QED 0.94
Compound (SMILES): CC1COCCC1N[C@@H]1CC[C@@](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)C1
InChIKey: AWFVUZFXTNVVQX-YYKXFKMVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in CHO cells by chemotaxis assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 494.52, ALogP 5.55, HBA 3, HBD 2, PSA 50.36, QED 0.51
Compound (SMILES): O=C(Nc1nc(C(F)(F)F)co1)C1c2ccccc2Oc2ccccc21
InChIKey: GSGDLBUOSWGZER-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor assessed as glutamate pEC50 at 10 uM (Rvb = 6.007 +/- 0.076 No_unit)
Measurement: EC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 360.29, ALogP 4.57, HBA 4, HBD 1, PSA 64.36, QED 0.73
Compound (SMILES): FC(F)(F)c1cccc(-c2nnc3ccc(NC4CCNCC4)nn23)c1
InChIKey: SENFEQVLOFSJFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 362.36, ALogP 2.97, HBA 6, HBD 2, PSA 67.14, QED 0.75
Compound (SMILES): O=C(O)c1cc2occc2[nH]1
InChIKey: MMAIBGHDBYQYDI-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant N-terminal His-tagged DAO Y224F mutant expressed in Escherichia coli BL21(DE3) using D-alanine as substrate after 10 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 151.12, ALogP 1.46, HBA 2, HBD 2, PSA 66.23, QED 0.65
Compound (SMILES): O[C@H]1CC[C@H](Nc2ccc3nnc(-c4cccc(C(F)(F)F)c4)n3n2)CC1
InChIKey: DJIOCMRPQBSLOC-HDJSIYSDSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 377.37, ALogP 3.53, HBA 6, HBD 2, PSA 75.34, QED 0.73
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccccc21
InChIKey: DELLOEULSHGYCG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Agonist activity at rat muscarinic M4 expressed in CHO cells assessed as stimulation of calcium mobilization
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.15, ALogP 3.18, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): C[C@@H]1CN(CCO)CCN1c1cc2[nH]c(SC(C)(C)C)nc2cc1Cl
InChIKey: PRUISXHHETXRED-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 382.96, ALogP 3.61, HBA 5, HBD 2, PSA 55.39, QED 0.79
Compound (SMILES): Oc1noc2cc(Cl)ccc12
InChIKey: SJAPSPJRTQCDNO-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig D-amino acid oxidase
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 169.57, ALogP 2.19, HBA 3, HBD 1, PSA 46.26, QED 0.66
Compound (SMILES): CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.O=C(O)/C=C/C(=O)O
InChIKey: YNQQEYBLVYAWNX-WLHGVMLRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: PDSP Secondary Binding target: CHRM1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1050.87 nM (pChEMBL 5.980000019073486)
Descriptors: MW 309.43, ALogP 4.01, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCN1/C(=C/C(C)=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: SAEMBGFHGROQJZ-UHFFFAOYSA-M
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 379.57, ALogP 6.09, HBA 3, HBD 0, PSA 7.12, QED 0.51
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: CKLGZXFOLMHCMC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Positive allosteric modulation of rat muscarinic M5 receptor assessed as effect on acetylcholine-induced response
Measurement: EC50 = 0.263 nM (pChEMBL 9.579999923706055)
Descriptors: MW 351.28, ALogP 3.32, HBA 4, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: UKTIJASCFRNWCB-RMIBSVFLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Okinawa/42/2004(H1N1)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 472.54, ALogP -0.01, HBA 8, HBD 6, PSA 193.29, QED 0.09
Compound (SMILES): CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIKey: QNRRHYPPQFELSF-CNYIRLTGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Okinawa/42/2004(H1N1)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 346.34, ALogP -2.92, HBA 7, HBD 7, PSA 187.22, QED 0.19
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)C)CC3)s2)cc1
InChIKey: GYETWAWIKBOMPE-OAQYLSRUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 510.63, ALogP 3.8, HBA 7, HBD 2, PSA 122.24, QED 0.53
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1I
InChIKey: AATPYXMXFBBKFO-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 400.22, ALogP 3.17, HBA 6, HBD 2, PSA 96.28, QED 0.77
Compound (SMILES): CN1CCCN(c2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIKey: DTBFDAJNODVUMF-VOTSOKGWSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of GST-tagged Pim2 preincubated for 30 mins before addition of ATP measured after 30 mins by scintillation counting-reversal assay in presence of 50 uM [gamma33P]ATP
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 338.41, ALogP 2.38, HBA 5, HBD 1, PSA 69.56, QED 0.86
Compound (SMILES): C=CCNc1ncnc2ccc(Br)cc12
InChIKey: BCPOLXUSCUFDGE-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 5958 nM (pChEMBL 5.21999979019165)
Descriptors: MW 264.13, ALogP 2.99, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): Brc1ccc2ncnc(NCc3ccccc3)c2c1
InChIKey: CRIVWOZDTPNCTP-UHFFFAOYSA-N
Target: Xylosyl- and glucuronyltransferase LARGE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95461
Assay: PubChem BioAssay. Dose response confirmation of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) 
Measurement: EC50  3340 nM (pChEMBL 5.47599983215332)
Descriptors: MW 314.19, ALogP 4, HBA 3, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N\O)cc1)C1CCCCC1
InChIKey: ZXIBCJHYVWYIKI-PZJWPPBQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.57, ALogP 1.1, HBA 7, HBD 4, PSA 146.35, QED 0.13
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NC(CO)CO)nc2N)cc1I
InChIKey: PAYROHWFGZADBR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor up to 10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.3, ALogP 2.35, HBA 8, HBD 4, PSA 122.75, QED 0.43
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1.[Na+]
InChIKey: VUFGUVLLDPOSBC-XRZFDKQNSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.45, ALogP 0.59, HBA 7, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): c1cncc(N2CCC3(CCCN3)C2)c1
InChIKey: NXIPMBQVNTWEEX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human recombinant alpha4beta2 nAChR expressed in human IMR32 cells assessed as calcium dynamics by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.29, ALogP 1.41, HBA 3, HBD 1, PSA 28.16, QED 0.75
Compound (SMILES): Clc1cccc(COc2cncc(N3CCNCC3)n2)c1
InChIKey: PCWGGOVOEWHPMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in tsA201 cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 304.78, ALogP 2.12, HBA 5, HBD 1, PSA 50.28, QED 0.94
Compound (SMILES): O=C(Nc1nc(C(F)(F)F)co1)C1c2ccccc2Oc2ccccc21
InChIKey: GSGDLBUOSWGZER-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor assessed as glutamate EC50 at 10 uM (Rvb = 983.4 nM)
Measurement: EC50 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 360.29, ALogP 4.57, HBA 4, HBD 1, PSA 64.36, QED 0.73
Compound (SMILES): FC(F)(F)c1cccc(-c2nnc3ccc(NC4CCNCC4)nn23)c1
InChIKey: SENFEQVLOFSJFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 362.36, ALogP 2.97, HBA 6, HBD 2, PSA 67.14, QED 0.75
Compound (SMILES): O=C(O)c1cc2occc2[nH]1
InChIKey: MMAIBGHDBYQYDI-UHFFFAOYSA-N
Target: Serine racemase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT4
Assay: Inhibition of human recombinant N-terminal His-tagged serine racemase expressed in Escherichia coli BL21(DE3) using L-serine as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 151.12, ALogP 1.46, HBA 2, HBD 2, PSA 66.23, QED 0.65
Compound (SMILES): O[C@H]1CC[C@H](Nc2ccc3nnc(-c4cccc(C(F)(F)F)c4)n3n2)CC1
InChIKey: DJIOCMRPQBSLOC-HDJSIYSDSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 377.37, ALogP 3.53, HBA 6, HBD 2, PSA 75.34, QED 0.73
Compound (SMILES): Oc1noc2cc(Cl)ccc12
InChIKey: SJAPSPJRTQCDNO-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO using D-alanine as substrate assessed as pyruvate production incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 169.57, ALogP 2.19, HBA 3, HBD 1, PSA 46.26, QED 0.66
Compound (SMILES): CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.O=C(O)/C=C/C(=O)O
InChIKey: YNQQEYBLVYAWNX-WLHGVMLRSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: PDSP Secondary Binding target: CHRM2 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 243.81 nM (pChEMBL 6.610000133514404)
Descriptors: MW 309.43, ALogP 4.01, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCN1/C(=C/C(C)=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: SAEMBGFHGROQJZ-UHFFFAOYSA-M
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.57, ALogP 6.09, HBA 3, HBD 0, PSA 7.12, QED 0.51
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: CKLGZXFOLMHCMC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Positive allosteric modulation of rat muscarinic M5 receptor assessed as effect on acetylcholine-induced response
Measurement: EC50 = 0.2634 nM (pChEMBL 9.579999923706055)
Descriptors: MW 351.28, ALogP 3.32, HBA 4, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: UKTIJASCFRNWCB-RMIBSVFLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Aichi/169/2005(H1N1)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 472.54, ALogP -0.01, HBA 8, HBD 6, PSA 193.29, QED 0.09
Compound (SMILES): CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIKey: QNRRHYPPQFELSF-CNYIRLTGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Aichi/169/2005(H1N1)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 346.34, ALogP -2.92, HBA 7, HBD 7, PSA 187.22, QED 0.19
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)C)CC3)s2)cc1
InChIKey: GYETWAWIKBOMPE-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 assessed as dissociation constant
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 510.63, ALogP 3.8, HBA 7, HBD 2, PSA 122.24, QED 0.53
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1I
InChIKey: AATPYXMXFBBKFO-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Inhibition of P2X1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.22, ALogP 3.17, HBA 6, HBD 2, PSA 96.28, QED 0.77
Compound (SMILES): CN1CCCN(c2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIKey: DTBFDAJNODVUMF-VOTSOKGWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 after 45 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.41, ALogP 2.38, HBA 5, HBD 1, PSA 69.56, QED 0.86
Compound (SMILES): C=CCNc1ncnc2ccc(Br)cc12
InChIKey: BCPOLXUSCUFDGE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of mutant HTT (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 264.13, ALogP 2.99, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N\O)cc1)C1CCCCC1
InChIKey: ZXIBCJHYVWYIKI-PZJWPPBQSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.57, ALogP 1.1, HBA 7, HBD 4, PSA 146.35, QED 0.13
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NC(CO)CO)nc2N)cc1I
InChIKey: PAYROHWFGZADBR-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells by FLIPR
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 474.3, ALogP 2.35, HBA 8, HBD 4, PSA 122.75, QED 0.43
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1.[Na+]
InChIKey: VUFGUVLLDPOSBC-XRZFDKQNSA-M
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 396.45, ALogP 0.59, HBA 7, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): c1cncc(N2CCC3(CCCN3)C2)c1
InChIKey: NXIPMBQVNTWEEX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human recombinant alpha3beta4 nAChR expressed in human IMR32 cells assessed as calcium dynamics by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.29, ALogP 1.41, HBA 3, HBD 1, PSA 28.16, QED 0.75
Compound (SMILES): Clc1cccc(COc2cncc(N3CCNCC3)n2)c1
InChIKey: PCWGGOVOEWHPMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as accumulation of IP1 incubated for 1 hr at 37 degC followed by 15 mins at RT by TR-FRET assay
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 304.78, ALogP 2.12, HBA 5, HBD 1, PSA 50.28, QED 0.94
Compound (SMILES): O=C(Nc1nc(C(F)(F)F)co1)C1c2ccccc2Oc2ccccc21
InChIKey: GSGDLBUOSWGZER-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor expressed in wild type T-Rex 293 cells assessed as increase in glutamate-induced calcium mobilization incubated for 2 mins before glutamate stimulation for 2.2 mins
Measurement: EC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 360.29, ALogP 4.57, HBA 4, HBD 1, PSA 64.36, QED 0.73
Compound (SMILES): FC(F)(F)c1cccc(-c2nnc3ccc(NC4CCNCC4)nn23)c1
InChIKey: SENFEQVLOFSJFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 362.36, ALogP 2.97, HBA 6, HBD 2, PSA 67.14, QED 0.75
Compound (SMILES): O=C(O)c1cc2occc2[nH]1
InChIKey: MMAIBGHDBYQYDI-UHFFFAOYSA-N
Target: D-aspartate oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99489
Assay: Inhibition of human recombinant N-terminal His-tagged DDO expressed in Escherichia coli BL21(DE3) using D-aspartate as substrate by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 151.12, ALogP 1.46, HBA 2, HBD 2, PSA 66.23, QED 0.65
Compound (SMILES): O[C@H]1CC[C@H](Nc2ccc3nnc(-c4cccc(C(F)(F)F)c4)n3n2)CC1
InChIKey: DJIOCMRPQBSLOC-HDJSIYSDSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 377.37, ALogP 3.53, HBA 6, HBD 2, PSA 75.34, QED 0.73
Compound (SMILES): Oc1noc2cc(Cl)ccc12
InChIKey: SJAPSPJRTQCDNO-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35078
Assay: Inhibition of rat spinal DAAO using D-alanine as substrate assessed as pyruvate production incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 169.57, ALogP 2.19, HBA 3, HBD 1, PSA 46.26, QED 0.66
Compound (SMILES): CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.O=C(O)/C=C/C(=O)O
InChIKey: YNQQEYBLVYAWNX-WLHGVMLRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: PDSP Secondary Binding target: CHRM3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 995.75 nM (pChEMBL 6)
Descriptors: MW 309.43, ALogP 4.01, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCN1/C(=C/C(C)=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: SAEMBGFHGROQJZ-UHFFFAOYSA-M
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.57, ALogP 6.09, HBA 3, HBD 0, PSA 7.12, QED 0.51
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: CKLGZXFOLMHCMC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Positive allosteric modulation of rat muscarinic M5 receptor
Measurement: EC50 = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 351.28, ALogP 3.32, HBA 4, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: UKTIJASCFRNWCB-RMIBSVFLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Yamagata/83/2006(H1N1)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 472.54, ALogP -0.01, HBA 8, HBD 6, PSA 193.29, QED 0.09
Compound (SMILES): CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIKey: QNRRHYPPQFELSF-CNYIRLTGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Yamagata/83/2006(H1N1)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 346.34, ALogP -2.92, HBA 7, HBD 7, PSA 187.22, QED 0.19
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1I
InChIKey: AATPYXMXFBBKFO-UHFFFAOYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Inhibition of P2X2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.22, ALogP 3.17, HBA 6, HBD 2, PSA 96.28, QED 0.77
Compound (SMILES): CN1CCCN(c2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIKey: DTBFDAJNODVUMF-VOTSOKGWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 after 45 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.41, ALogP 2.38, HBA 5, HBD 1, PSA 69.56, QED 0.86
Compound (SMILES): C=CCNc1ncnc2ccc(Br)cc12
InChIKey: BCPOLXUSCUFDGE-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: Inhibition of Pseudomonas aeruginosa ATCC 15692 pvdQ incubated for 4 hrs
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 264.13, ALogP 2.99, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N\O)cc1)C1CCCCC1
InChIKey: ZXIBCJHYVWYIKI-PZJWPPBQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.57, ALogP 1.1, HBA 7, HBD 4, PSA 146.35, QED 0.13
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1.[Na+]
InChIKey: VUFGUVLLDPOSBC-XRZFDKQNSA-M
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 396.45, ALogP 0.59, HBA 7, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): Clc1cccc(COc2cncc(N3CCNCC3)n2)c1
InChIKey: PCWGGOVOEWHPMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as accumulation of IP1 incubated for 1 hr at 37 degC followed by 15 mins at RT by TR-FRET assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 304.78, ALogP 2.12, HBA 5, HBD 1, PSA 50.28, QED 0.94
Compound (SMILES): O=C(Nc1nc(C(F)(F)F)co1)C1c2ccccc2Oc2ccccc21
InChIKey: GSGDLBUOSWGZER-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Positive allosteric modulation of rat mGlu1 receptor assessed as increase in glutamate-induced calcium mobilization
Measurement: EC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 360.29, ALogP 4.57, HBA 4, HBD 1, PSA 64.36, QED 0.73
Compound (SMILES): FC(F)(F)c1cccc(-c2nnc3ccc(NC4CCNCC4)nn23)c1
InChIKey: SENFEQVLOFSJFU-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 362.36, ALogP 2.97, HBA 6, HBD 2, PSA 67.14, QED 0.75
Compound (SMILES): O=C(O)c1cc2occc2[nH]1
InChIKey: MMAIBGHDBYQYDI-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant N-terminal His-tagged DAO expressed in Escherichia coli BL21(DE3) using D-alanine as substrate by colorimetric assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 151.12, ALogP 1.46, HBA 2, HBD 2, PSA 66.23, QED 0.65
Compound (SMILES): O[C@H]1CC[C@H](Nc2ccc3nnc(-c4cccc(C(F)(F)F)c4)n3n2)CC1
InChIKey: DJIOCMRPQBSLOC-HDJSIYSDSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 377.37, ALogP 3.53, HBA 6, HBD 2, PSA 75.34, QED 0.73
Compound (SMILES): Oc1noc2cc(Cl)ccc12
InChIKey: SJAPSPJRTQCDNO-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of DAAO in porcine kidney homogenate using D-alanine as substrate assessed as pyruvate production incubated for 5 mins by microplate reader analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 169.57, ALogP 2.19, HBA 3, HBD 1, PSA 46.26, QED 0.66
Compound (SMILES): CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.O=C(O)/C=C/C(=O)O
InChIKey: YNQQEYBLVYAWNX-WLHGVMLRSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: PDSP Secondary Binding target: CHRM4 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 917.28 nM (pChEMBL 6.039999961853027)
Descriptors: MW 309.43, ALogP 4.01, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCN1/C(=C/C(C)=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: SAEMBGFHGROQJZ-UHFFFAOYSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.57, ALogP 6.09, HBA 3, HBD 0, PSA 7.12, QED 0.51
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: CKLGZXFOLMHCMC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Positive allosteric modulation of rat muscarinic M5 receptor
Measurement: EC50 = 4.58 nM (pChEMBL 8.34000015258789)
Descriptors: MW 351.28, ALogP 3.32, HBA 4, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: UKTIJASCFRNWCB-RMIBSVFLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Singapore/1/1957(H2N2)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 472.54, ALogP -0.01, HBA 8, HBD 6, PSA 193.29, QED 0.09
Compound (SMILES): CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIKey: QNRRHYPPQFELSF-CNYIRLTGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Singapore/1/1957(H2N2)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 346.34, ALogP -2.92, HBA 7, HBD 7, PSA 187.22, QED 0.19
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1I
InChIKey: AATPYXMXFBBKFO-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Inhibition of P2X4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.22, ALogP 3.17, HBA 6, HBD 2, PSA 96.28, QED 0.77
Compound (SMILES): CN1CCCN(c2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIKey: DTBFDAJNODVUMF-VOTSOKGWSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 after 45 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.41, ALogP 2.38, HBA 5, HBD 1, PSA 69.56, QED 0.86
Compound (SMILES): C=CCNc1ncnc2ccc(Br)cc12
InChIKey: BCPOLXUSCUFDGE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein aggregation by cell based assay
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 264.13, ALogP 2.99, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N\O)cc1)C1CCCCC1
InChIKey: ZXIBCJHYVWYIKI-PZJWPPBQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.57, ALogP 1.1, HBA 7, HBD 4, PSA 146.35, QED 0.13
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1.[Na+]
InChIKey: VUFGUVLLDPOSBC-XRZFDKQNSA-M
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.45, ALogP 0.59, HBA 7, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): Clc1cccc(COc2cncc(N3CCNCC3)n2)c1
InChIKey: PCWGGOVOEWHPMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as induction of intracellular calcium release measured for 90 secs by fluorescence assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 304.78, ALogP 2.12, HBA 5, HBD 1, PSA 50.28, QED 0.94