lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Brc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: LUJCSBDPIKBOMN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2491]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 427.33, ALogP 5.04, HBA 6, HBD 0, PSA 56.74, QED 0.4
Compound (SMILES): CCOc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccc(F)cc1.Cl
InChIKey: ACERPZJMLRCVRF-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 377.89, ALogP 5.49, HBA 3, HBD 1, PSA 30.49, QED 0.66
Compound (SMILES): CN(C)c1ccc(NC(=O)CCCc2ccccc2)cc1
InChIKey: RJUSNANZAIHOCH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.39, ALogP 3.71, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): N#Cc1nc(-c2cccs2)oc1NCc1ccccc1
InChIKey: YOQKYBGLBXCXSE-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 281.34, ALogP 3.89, HBA 5, HBD 1, PSA 61.85, QED 0.79
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccc2cccnc12
InChIKey: JMQGEQWKAAJVEZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 363.8, ALogP 5.1, HBA 4, HBD 1, PSA 68.02, QED 0.55
Compound (SMILES): CCCn1c(CNc2ccc(Br)cc2)nc2ccccc21
InChIKey: CQLRDFWDUMULPG-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical activators of placental alkaline phosphatase. (Class of assay: confirmatory) [Related pubchem assays: 518 ]
Measurement: EC50 = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 344.26, ALogP 4.82, HBA 3, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): CC(=O)c1cccc(NC2c3ncccc3C(=O)N2Cc2ccco2)c1
InChIKey: OZUNPFSXCHXXAB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 347.37, ALogP 3.64, HBA 5, HBD 1, PSA 75.44, QED 0.71
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2CCCCC2)cc1S(=O)(=O)N1CCCCC1
InChIKey: RKIUZLVAXOZTBO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based high throughput dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays: 1880 (Summary AID.), 2148 (Screening assay (MCHR1 antagonists).), 1952 (Screening assay (GPR7 antagonists).), 1861 (Screening assay (GPR7 antagonists).)]
Measurement: IC50 > 43807 nM (pChEMBL 4.357999801635742)
Descriptors: MW 432.56, ALogP 2.05, HBA 6, HBD 0, PSA 93.22, QED 0.68
Compound (SMILES): Cc1nnc2ccc(Oc3ccc(-c4ccccc4)cc3)nn12
InChIKey: ZOOYVJOQVRWZPN-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  99450 nM (pChEMBL 4.001999855041504)
Descriptors: MW 302.34, ALogP 3.89, HBA 5, HBD 0, PSA 52.31, QED 0.58
Compound (SMILES): CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)/C1=C\c1ccc(O)c(OC)c1
InChIKey: UZWJGEQCFNOUAP-PDGQHHTCSA-N
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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.44, ALogP 3.98, HBA 5, HBD 1, PSA 76.07, QED 0.61
Compound (SMILES): COc1ccccc1C(=O)NC(=S)N1CCCc2ccccc21
InChIKey: LRJDLCKRCUUZDK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 326.42, ALogP 3.16, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCCN=C(S)Nc1ccc(Cl)c(Cl)c1
InChIKey: DLXYSQFVFWTTRL-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1124 nM (pChEMBL 5.949999809265137)
Descriptors: MW 498.27, ALogP 5.64, HBA 6, HBD 3, PSA 122.7, QED 0.11
Compound (SMILES): Cc1cccc(NC2=NN=C(c3ccc4c(c3)OCCO4)CS2)c1
InChIKey: VQXINDZZIBHENY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 339.42, ALogP 3.69, HBA 6, HBD 1, PSA 55.21, QED 0.91
Compound (SMILES): O=C(/C=C/c1ccc(Br)o1)Nc1nccs1
InChIKey: HDSKPQMAJADURQ-DUXPYHPUSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 299.15, ALogP 3.15, HBA 4, HBD 1, PSA 55.13, QED 0.89
Compound (SMILES): CCCc1ccc(Oc2c(C)n[nH]c2-c2ccc(O)c(C)c2O)cc1
InChIKey: BONHWABVHFBUKR-UHFFFAOYSA-N
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 338.41, ALogP 4.85, HBA 4, HBD 3, PSA 78.37, QED 0.62
Compound (SMILES): N#CC1=C(N)NC(SCC(=O)c2ccccc2)=C(C#N)C12CCCC2
InChIKey: VURXCZVXMSCVOT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.45, ALogP 3.2, HBA 6, HBD 2, PSA 102.7, QED 0.81
Compound (SMILES): CCC(NNc1cccc2ccccc12)=C1C(=O)NC(=O)NC1=O
InChIKey: NTSVFVSAPPDWFG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.34, ALogP 1.79, HBA 5, HBD 4, PSA 99.33, QED 0.39
Compound (SMILES): O=C(NC(=S)NC(=O)c1ccccc1F)c1ccccc1F
InChIKey: SDDYVQAWOVLJHR-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 8390 nM (pChEMBL 5.079999923706055)
Descriptors: MW 320.32, ALogP 2.41, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): O=c1cc(N2CCCCC2)c(-c2ccccc2)nn1Cc1ccc(Cl)cc1Cl
InChIKey: BKRHVTUEHCGVJS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 414.34, ALogP 5.26, HBA 4, HBD 0, PSA 38.13, QED 0.58
Compound (SMILES): COc1ccc(C)cc1N=Nc1ccc(O)c2ncccc12
InChIKey: CLRFQYDSYIRYQC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1569 nM (pChEMBL 5.800000190734863)
Descriptors: MW 293.33, ALogP 4.67, HBA 5, HBD 1, PSA 67.07, QED 0.71
Compound (SMILES): CCOC(=O)c1ccccc1NC1CC(=O)N(c2ccccc2C)C1=O
InChIKey: NLUQPONVSRQAAU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.39, ALogP 2.92, HBA 5, HBD 1, PSA 75.71, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](C)CN2C3=NC[C@@H](Cc4ccccc4)N3C[C@H]2Cc2ccc(O)cc2)cc1Br
InChIKey: FYUVNCKPPAQUEO-RMUDUWAUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 = 1442 nM (pChEMBL 5.840000152587891)
Descriptors: MW 561.52, ALogP 4.79, HBA 5, HBD 2, PSA 68.17, QED 0.42
Compound (SMILES): CN(C)c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(N(C)C)cc3)n2)cc1
InChIKey: ZXVOFYQLYHBRQU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 403.49, ALogP 3.72, HBA 5, HBD 2, PSA 77.57, QED 0.66
Compound (SMILES): Cc1ccc2nc(N3CCN(Cc4nnnn4Cc4ccccc4)CC3)c(C#N)cc2c1
InChIKey: GNFJVBOBKQSUMQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 424.51, ALogP 2.77, HBA 8, HBD 0, PSA 86.76, QED 0.49
Compound (SMILES): Oc1c(N=Nc2ccccn2)ccc2ccccc12
InChIKey: DKWJRBBUVAQOAC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2136, AID2285, AID2495, AID434981, AID463105, AID488826, AID488935]
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 249.27, ALogP 4.36, HBA 4, HBD 1, PSA 57.84, QED 0.69
Compound (SMILES): CCN(C(=O)c1ccc2c(Cl)c3c(nc2c1)CCC3)c1cccc(C)c1
InChIKey: QRNDCXDQUZVXJT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.88, ALogP 5.35, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): COc1cccc(CNC(=O)c2cc3oc4ccccc4c3n2C)c1OC
InChIKey: TYBPNBDWPCQVPL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.4, ALogP 3.87, HBA 5, HBD 1, PSA 65.63, QED 0.58
Compound (SMILES): Oc1nc2cc3c(cc2cc1C(c1nnnn1C1CCCCC1)N1CCSCC1)OCCO3
InChIKey: BOHJXZZTIBRQJP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 468.58, ALogP 3.34, HBA 10, HBD 1, PSA 98.42, QED 0.62
Compound (SMILES): O=C(Nc1cccc(-c2cn3cccnc3n2)c1)c1ccco1
InChIKey: JXOPRANFSXQNNB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.31, ALogP 3.24, HBA 5, HBD 1, PSA 72.43, QED 0.63
Compound (SMILES): CN1CCN(c2oc(COc3ccc(-c4ccccc4)cc3)nc2C#N)CC1
InChIKey: RBXUGGQLYATKSV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.44, ALogP 3.54, HBA 6, HBD 0, PSA 65.53, QED 0.68
Compound (SMILES): CCN(CC)c1ccc(/C=C2\CCC(/C=C(\C#N)C(=O)Nc3ccccc3F)=C2N2CCOCC2)cc1
InChIKey: BZVIQTMIXILUQA-DJCYKTPPSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 500.62, ALogP 5.52, HBA 5, HBD 1, PSA 68.6, QED 0.38
Compound (SMILES): Cc1ccc2c(c1)[nH]c1c(N3CCN(Cc4ccccc4)CC3)ncnc12
InChIKey: DELDQGNRAOOFAU-UHFFFAOYSA-N
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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.46, ALogP 3.74, HBA 4, HBD 1, PSA 48.05, QED 0.61
Compound (SMILES): CC(=O)c1sc(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)nc1C
InChIKey: BCCGULYQRXWUKA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 464.26, ALogP 4.49, HBA 4, HBD 1, PSA 59.06, QED 0.53
Compound (SMILES): COc1ccc(CCNc2oc(COc3ccccc3F)nc2C#N)cc1
InChIKey: DNUXKAVGOKGBMX-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.38, ALogP 3.93, HBA 6, HBD 1, PSA 80.31, QED 0.65
Compound (SMILES): CC(C)N=C(NS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIKey: DACRAQACYIOEFP-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 6759 nM (pChEMBL 5.170000076293945)
Descriptors: MW 343.66, ALogP 3.14, HBA 3, HBD 1, PSA 58.53, QED 0.52
Compound (SMILES): Cc1cccc2cc(C#N)c(NCCCn3ccnc3)nc12
InChIKey: XKUITOUNUFZHCZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 291.36, ALogP 3.11, HBA 5, HBD 1, PSA 66.53, QED 0.73
Compound (SMILES): Cc1nnc(NC(=O)c2ccc3ccccc3c2)o1
InChIKey: FFQOWPRCENHZOP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 253.26, ALogP 2.78, HBA 4, HBD 1, PSA 68.02, QED 0.76
Compound (SMILES): COC(=O)c1cc2c(-c3ccccc3)c(C)c3ccccn3c-2c1C(=O)OC
InChIKey: YYKDUAOZEVDKFR-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 2578.28 nM (pChEMBL 5.590000152587891)
Descriptors: MW 373.41, ALogP 4.59, HBA 5, HBD 0, PSA 57.01, QED 0.49
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(O)c(O)c1
InChIKey: VHGHCHCIUSJPGL-UHFFFAOYSA-N
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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.42, ALogP 1.43, HBA 6, HBD 2, PSA 98.15, QED 0.59
Compound (SMILES): COc1cc(-n2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc(OC)c1OC
InChIKey: JALSLYVNGAJSGU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 473.49, ALogP 3.7, HBA 9, HBD 2, PSA 126.66, QED 0.37
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cc2ccc(OC)cc2nc1O)N1CCc2ccccc21
InChIKey: JCTHUVXFGJKLGK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 444.54, ALogP 4.23, HBA 8, HBD 1, PSA 89.19, QED 0.48
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(/C=C/c2ccccc2)NC(S)=N1
InChIKey: CEIOUFLRAGIKIY-OUKQBFOZSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.47, ALogP 3.97, HBA 4, HBD 2, PSA 50.69, QED 0.62
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2ccc(C(=O)O)cc2)N3)c1
InChIKey: SOAFFYNTNJRBTG-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 476.55, ALogP 5.02, HBA 5, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): O=C(O)/C=C\C(=O)Nc1ccc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: BERIQWPSVUXCII-FPLPWBNLSA-N
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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 420.3, ALogP 3.9, HBA 4, HBD 2, PSA 72.88, QED 0.72
Compound (SMILES): CCOC(=O)CC1C(=O)NCCN1C(=O)c1cc2c(=O)n3cccc(C)c3nc2s1
InChIKey: INXWVCJVINUPKX-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 428.47, ALogP 1.11, HBA 8, HBD 1, PSA 110.08, QED 0.62
Compound (SMILES): C=CCn1c(O)c(N=NC(=S)Nc2ccc(C)cc2)c2ccccc21
InChIKey: SWDIIAHMGVHOKQ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 350.45, ALogP 5.32, HBA 4, HBD 2, PSA 61.91, QED 0.38
Compound (SMILES): CCCCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)C(=O)N(Cc2ccco2)C1=O
InChIKey: VHCYRQJLPWZHBI-RGEXLXHISA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.46, ALogP 3.52, HBA 5, HBD 0, PSA 74.07, QED 0.53
Compound (SMILES): COc1cc(OC)c(OC)cc1CNc1cc(C)ccc1OC
InChIKey: YCPIUHSPCGFCQJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 317.39, ALogP 3.64, HBA 5, HBD 1, PSA 48.95, QED 0.84
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(Oc2ccccc2)cc1
InChIKey: PJINLHCKMKAITK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 290.32, ALogP 4.13, HBA 3, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): CCOc1ccc2nc(O)c(CN(Cc3ccc(F)cc3)C(=O)c3ccco3)cc2c1
InChIKey: VZIVCQRTNDETDU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 420.44, ALogP 4.91, HBA 5, HBD 1, PSA 75.8, QED 0.46
Compound (SMILES): CCCCCCOC(=O)c1ccccc1NC(=O)/C=C/C(=O)O
InChIKey: JMEULZSEFYXSMX-ZHACJKMWSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.36, ALogP 3, HBA 4, HBD 2, PSA 92.7, QED 0.41
Compound (SMILES): CCC(C)n1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: PDYGKSNWAOFRLV-BUHFOSPRSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 276.38, ALogP 5.18, HBA 2, HBD 0, PSA 17.82, QED 0.64
Compound (SMILES): COc1ccc(OCCCC(=O)Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: ANRQEJCUVUFCLU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.45, ALogP 4.01, HBA 6, HBD 1, PSA 73.34, QED 0.61
Compound (SMILES): CCCC(=O)N1c2ccccc2C(=C2SC(C(=O)OC)=C(C(=O)OC)S2)C(=S)C1(C)C
InChIKey: PDPVGDTWQNZKME-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 477.63, ALogP 4.69, HBA 8, HBD 0, PSA 72.91, QED 0.35
Compound (SMILES): O=C1c2ccccc2NC(c2ccc(-c3cccc(Cl)c3)o2)N1O
InChIKey: SJAKAIYFDMPRAR-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 340.77, ALogP 4.56, HBA 4, HBD 2, PSA 65.71, QED 0.67
Compound (SMILES): CC(C)c1ccc(N2CCN(C(=O)c3ccccc3NC(=O)/C=C(\C(=O)O)c3ccccc3)CC2)cc1
InChIKey: LAEGGDYRSDRWDT-QOMWVZHYSA-N
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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 497.6, ALogP 4.88, HBA 4, HBD 2, PSA 89.95, QED 0.45
Compound (SMILES): CCc1cc(N2CCOCC2)cc2c1[nH]c1ccccc12
InChIKey: XSUMZPQHIMCCDN-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.37, ALogP 3.72, HBA 2, HBD 1, PSA 28.26, QED 0.77
Compound (SMILES): COc1ccc(CCNc2oc(-c3ccc(OC)c(OC)c3)nc2C#N)cc1
InChIKey: HJVAOXORVJCEJD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.42, ALogP 3.89, HBA 7, HBD 1, PSA 89.54, QED 0.63
Compound (SMILES): C#CCN1C(=O)S/C(=C/C=C/c2ccc(N(C)C)cc2)C1=O
InChIKey: FGWNHVLONQUFRS-CSNJMMPQSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 312.39, ALogP 2.98, HBA 4, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): CC(=O)C1=C(c2cccc([N+](=O)[O-])c2)N(C(C)=O)n2c(C)nnc2S1
InChIKey: MFBJIOCCILCQCM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 8724 nM (pChEMBL 5.059999942779541)
Descriptors: MW 359.37, ALogP 2.04, HBA 8, HBD 0, PSA 111.23, QED 0.61
Compound (SMILES): O=S(=O)(c1ccc(NC(=S)NN=C2CCCCC2)cc1)N1CCOCC1
InChIKey: MBWMMYMGDAUIAU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  24840 nM (pChEMBL 4.605000019073486)
Descriptors: MW 396.54, ALogP 2.31, HBA 5, HBD 2, PSA 83.03, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(C(CNC(=O)C2CCCCC2)c2cccnc2)CC1
InChIKey: KYFMZTOOXJOANK-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 422.57, ALogP 3.65, HBA 5, HBD 1, PSA 57.7, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)c2ccc(NC3=NCCCS3)cc2)cc1
InChIKey: NPOWANFXRLTQMC-VGOFMYFVSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 378.54, ALogP 5.79, HBA 4, HBD 1, PSA 41.46, QED 0.54
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1cc2ccccc2o1
InChIKey: LSOHJJMBUWNBFH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 449.89, ALogP 4.89, HBA 5, HBD 1, PSA 78.93, QED 0.48
Compound (SMILES): COc1ccc(CN(C(=O)c2ccc(-c3ccccc3)[nH]2)C(C(=O)NCC2CCCO2)c2ccc(C)o2)cc1
InChIKey: RNUBDSGECKQKHD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 527.62, ALogP 5.27, HBA 5, HBD 2, PSA 96.8, QED 0.29
Compound (SMILES): COc1cc(/C=C2\CCc3c2nc2ccccc2c3C(=O)O)cc(OC)c1OC
InChIKey: KRBNMJWDYSYQPX-GXDHUFHOSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.42, ALogP 4.45, HBA 5, HBD 1, PSA 77.88, QED 0.69
Compound (SMILES): Cc1csc(NC(=O)c2cc3c(s2)CCCCC3)n1
InChIKey: ARESBEWQNPJCFW-UHFFFAOYSA-N
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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 292.43, ALogP 4.03, HBA 4, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): N#CC(C#N)=Cc1cccn1-c1ccc(C(=O)O)cc1
InChIKey: OMBAOAULKBEWOE-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  33285 nM (pChEMBL 4.478000164031982)
Descriptors: MW 263.26, ALogP 2.61, HBA 4, HBD 1, PSA 89.81, QED 0.86
Compound (SMILES): CC(C)C(=O)Nc1ccc(NC(=O)c2ccccn2)cn1
InChIKey: SSTQCQAGVYKASL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.32, ALogP 2.32, HBA 4, HBD 2, PSA 83.98, QED 0.9
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]c(-c3ccc(Br)o3)nc2c1)c1ccccc1
InChIKey: QWMWFJCNXBNLIF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.27, ALogP 4.39, HBA 4, HBD 2, PSA 87.99, QED 0.51
Compound (SMILES): Cc1ccc2nc(NC(=S)NC(=O)c3ccco3)sc2c1
InChIKey: LDFBYQBDNNGRLN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 317.4, ALogP 3.32, HBA 5, HBD 2, PSA 67.16, QED 0.71
Compound (SMILES): COc1ccc(N2CCN(c3oc(COc4ccccc4)nc3C#N)CC2)cc1
InChIKey: DMKIBEKULIUQPN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 390.44, ALogP 3.46, HBA 7, HBD 0, PSA 74.76, QED 0.64
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)ccc1O
InChIKey: SYEKYAHDDUOATG-DHZHZOJOSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  68110 nM (pChEMBL 4.166999816894531)
Descriptors: MW 488.56, ALogP 3.08, HBA 7, HBD 2, PSA 122.24, QED 0.43
Compound (SMILES): N#CC(c1ccc(Cl)cc1)c1nc2ccccc2nc1C(F)(F)F
InChIKey: LMTHTRSFBFLKNZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.73, ALogP 4.96, HBA 3, HBD 0, PSA 49.57, QED 0.66
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: WUUHWYBLYZMHBW-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7321 nM (pChEMBL 5.130000114440918)
Descriptors: MW 454.87, ALogP 4.06, HBA 6, HBD 1, PSA 108.93, QED 0.46
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2c(C)nc3ccccn23)cc1
InChIKey: BEHGCPGBNAMRHN-ZHACJKMWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 276.34, ALogP 3.85, HBA 3, HBD 0, PSA 34.37, QED 0.54
Compound (SMILES): CC(=O)Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccccc1)N2
InChIKey: ITAYCPJRRCJTIL-UHFFFAOYSA-N
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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 331.38, ALogP 3.29, HBA 5, HBD 2, PSA 71.84, QED 0.77
Compound (SMILES): Cc1sc(NC(=O)CN2CCOCC2)nc1-c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1
InChIKey: YLBJBGDKDRUJNN-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 498.63, ALogP 3.14, HBA 7, HBD 1, PSA 91.84, QED 0.56
Compound (SMILES): COC(=O)c1cc(Cl)c(NC(=O)c2ccc(C(C)(C)C)cc2)cc1OC
InChIKey: LFBPXCRWJWMIKV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.85, ALogP 4.69, HBA 4, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): c1ccc2c(c1)CCN(C1=Nc3cccc4cccc1c34)C2
InChIKey: BJCHQZQRIBAABW-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.36, ALogP 4.29, HBA 2, HBD 0, PSA 15.6, QED 0.6
Compound (SMILES): COc1ccc(N=Nc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: LEKYIHVWFVQKEF-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 354.41, ALogP 6.17, HBA 4, HBD 1, PSA 62.63, QED 0.44
Compound (SMILES): O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)NCc1ccco1
InChIKey: RSLSYIMQDFAMCP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 419.43, ALogP 4.26, HBA 5, HBD 1, PSA 68.02, QED 0.49
Compound (SMILES): N#CC(C#N)=Cc1ccc(C=C(C#N)C#N)cc1
InChIKey: GFHNYZLHHUFONA-UHFFFAOYSA-N
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 230.23, ALogP 2.55, HBA 4, HBD 0, PSA 95.16, QED 0.73
Compound (SMILES): COc1ccc(-c2ccc3ccccc3n2)cc1
InChIKey: NXYDIDCWFYLWKZ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 235.29, ALogP 3.91, HBA 2, HBD 0, PSA 22.12, QED 0.67
Compound (SMILES): CCCCn1c(NC(C)=O)c(C#N)c2nc3ccccc3nc21
InChIKey: MLAJMOVXMPAZRC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.36, ALogP 3.21, HBA 5, HBD 1, PSA 83.6, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)/C=C\C(=O)c2ccc(C)cc2)cc1
InChIKey: XHTZEZLDTOKEGI-QXMHVHEDSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 264.32, ALogP 3.93, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): Cc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)s1
InChIKey: ZRHCTPGBIWNRSG-DHZHZOJOSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.41, ALogP 3.03, HBA 4, HBD 1, PSA 49.41, QED 0.52
Compound (SMILES): CCN1/C(=C/C(=O)c2ccco2)Sc2ccccc21
InChIKey: YHHNGOUUJHVMAA-GDNBJRDFSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.34, ALogP 3.94, HBA 4, HBD 0, PSA 33.45, QED 0.63
Compound (SMILES): CCOc1ccc(NC(=O)c2cccnc2C(=O)O)cc1
InChIKey: IUZFNMDVEXELOI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 286.29, ALogP 2.43, HBA 4, HBD 2, PSA 88.52, QED 0.88
Compound (SMILES): Oc1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIKey: JIWHKBAFGFPZKM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 281.16, ALogP 3.98, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(-c2ccccc2Cl)o1
InChIKey: LEPJYIMGRAIRJN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.74, ALogP 4.85, HBA 2, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): Nc1c(-c2cccc([N+](=O)[O-])c2)nc2ccccn12
InChIKey: NUUDVWAVLKNPOA-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 = 7512.3 nM (pChEMBL 5.119999885559082)
Descriptors: MW 254.25, ALogP 2.49, HBA 5, HBD 1, PSA 86.46, QED 0.56
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(O)cc3)C2=O)cc1
InChIKey: KHQDGDMVFGTXLC-AQTBWJFISA-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 412.54, ALogP 4.32, HBA 5, HBD 2, PSA 69.64, QED 0.42