lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2noc(CN(C(=O)CCCCCN3C(=O)c4ccccc4C3=O)C(C)C)n2)cc1
InChIKey: UXWHGCXMLGZWIU-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 474.56, ALogP 4.64, HBA 6, HBD 0, PSA 96.61, QED 0.31
Compound (SMILES): COc1cccc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c1OCC(=O)O
InChIKey: SGCJTBABFGDQPM-YBFXNURJSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 482.51, ALogP 2.78, HBA 7, HBD 1, PSA 113.45, QED 0.6
Compound (SMILES): Cc1ccnc(OC(C(=O)O)C(OCCc2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIKey: HEMHOEFBEHZAGS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 454.53, ALogP 4.82, HBA 5, HBD 1, PSA 81.54, QED 0.37
Compound (SMILES): CCc1nnc(NC(=O)C2CCN(C(=O)NC3CCCCC3)CC2)s1
InChIKey: GLXABLYBOWNNKM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 365.5, ALogP 2.79, HBA 5, HBD 2, PSA 87.22, QED 0.86
Compound (SMILES): O=C(NCCC1=CCCCC1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: BSKFHEZVXLIWQE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 396.48, ALogP 2.47, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): CC(C)CC(NC(=O)CCl)c1ccccc1
InChIKey: BREYCRYNLNAGQS-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 5474 nM (pChEMBL 5.260000228881836)
Descriptors: MW 239.75, ALogP 3.13, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccccc3C)o2)c1
InChIKey: WIXJYEPLTLZQDS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.45, ALogP 4.39, HBA 5, HBD 1, PSA 68.02, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2c(-c3ccccc3Cl)noc2C)CC1
InChIKey: WVUKBGUNJPPZKT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 411.89, ALogP 4.27, HBA 5, HBD 0, PSA 58.81, QED 0.64
Compound (SMILES): COc1ccc2nc(NC(=O)CSc3nnc(C)s3)sc2c1
InChIKey: FNPLWMMHAGXHDZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 352.47, ALogP 3.2, HBA 8, HBD 1, PSA 77, QED 0.71
Compound (SMILES): O=C(Cc1c(O)nc2ccccc2c1O)NCc1ccccc1
InChIKey: MTKLWIIZYYFZJX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 308.34, ALogP 2.5, HBA 4, HBD 3, PSA 82.45, QED 0.69
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)O)n2)cc1
InChIKey: WRFNXLGYERRRTO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 248.24, ALogP 1.76, HBA 5, HBD 1, PSA 85.45, QED 0.87
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1
InChIKey: LLFIQYXNGCVXBN-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 311.75, ALogP 2.84, HBA 3, HBD 2, PSA 83.47, QED 0.91
Compound (SMILES): C=CCn1c(NC(=O)c2ccc(C)cc2)c(C#N)sc1=N
InChIKey: SXXCNWYIPVTHGR-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.37, ALogP 2.65, HBA 5, HBD 2, PSA 81.67, QED 0.85
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCCN(C(=O)/C=C/c2ccccn2)C1
InChIKey: GTICNVWXCYRRSM-ZHACJKMWSA-N
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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 354.84, ALogP 3.87, HBA 3, HBD 0, PSA 50.27, QED 0.62
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1OC
InChIKey: PVSHQHZHTSCVJJ-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.37, ALogP 1.92, HBA 7, HBD 2, PSA 118.08, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1
InChIKey: VZHMJEMUGJULJE-ZHACJKMWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 360.39, ALogP 2.38, HBA 4, HBD 3, PSA 112.57, QED 0.68
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(CC)o3)cc2)CC1
InChIKey: RDYBTFGGNBHFNR-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 437.48, ALogP 1.35, HBA 8, HBD 1, PSA 134.94, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2Cc2ccco2)cc1
InChIKey: SMHNPAKDOZIQEG-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.47, ALogP 3.42, HBA 8, HBD 1, PSA 98.73, QED 0.47
Compound (SMILES): Cn1c(=O)c(-c2cc(O)[nH]n2)c(O)c2ccccc21
InChIKey: OXNOCQWZGSPNSB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 257.25, ALogP 1.34, HBA 5, HBD 3, PSA 91.14, QED 0.61
Compound (SMILES): COc1cc2cc(Br)cc(Br)c2nc1C
InChIKey: FCFSZNPPKZCVRS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 331.01, ALogP 4.08, HBA 2, HBD 0, PSA 22.12, QED 0.79
Compound (SMILES): COc1ccccc1C1CCN(c2ccc(CO)cc2[N+](=O)[O-])CC1
InChIKey: YQJREQCYYPPYRV-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.4, ALogP 3.48, HBA 5, HBD 1, PSA 75.84, QED 0.66
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1C(=O)C(=O)Nc1ccc(F)cc1
InChIKey: HJHDSPBGWYGUTN-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 339.33, ALogP 2.37, HBA 4, HBD 1, PSA 78.84, QED 0.69
Compound (SMILES): COC(=O)c1ccc(NN=Nc2ccc(C)cc2)cc1
InChIKey: PRQMYDIISFXPRJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 269.3, ALogP 3.89, HBA 4, HBD 1, PSA 63.05, QED 0.52
Compound (SMILES): O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)Nc1nc(-c2ccccc2)cs1.[Cl-]
InChIKey: MSSQRAZVENFAOJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.51, ALogP 4.15, HBA 4, HBD 1, PSA 50.8, QED 0.51
Compound (SMILES): Cc1ccc(CC(=O)NCc2ccc(Cl)cc2)cc1
InChIKey: UXYAEDBZLKLWTM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 273.76, ALogP 3.51, HBA 1, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): Cc1nn(-c2cccc(Cl)c2)c2nc(-c3ccncc3)cc(C(=O)N3CCOCC3)c12
InChIKey: PAHGNARFWWHEDK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.9, ALogP 3.92, HBA 6, HBD 0, PSA 73.14, QED 0.49
Compound (SMILES): CC1CCc2nc(/C(C#N)=C/c3ccncc3)sc2C1
InChIKey: VXMDOTWOQDRWDR-UKTHLTGXSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 281.38, ALogP 3.73, HBA 4, HBD 0, PSA 49.57, QED 0.79
Compound (SMILES): COc1ccc2[nH]c(C)c(CCN=C(S)Nc3cccc(C)c3C)c2c1
InChIKey: FIBXIIWRCJXHDH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.52, ALogP 5.04, HBA 2, HBD 3, PSA 49.41, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)COc1cc(OCC(=O)OC(C)(C)C)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: IRTDEDTUPFTRPS-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 482.53, ALogP 4.9, HBA 8, HBD 0, PSA 101.27, QED 0.44
Compound (SMILES): N=C(NOC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc(Cl)cc1
InChIKey: OVPSTOSTDJDZED-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 401.85, ALogP 5.24, HBA 4, HBD 2, PSA 75.07, QED 0.28
Compound (SMILES): O=C(NC(=S)Nc1nc(-c2ccc(Br)cc2)cs1)c1cccnc1
InChIKey: WBQILUHFCMXGPX-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 419.33, ALogP 4.09, HBA 5, HBD 2, PSA 66.91, QED 0.63
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)nc2c1c(C)nn2-c1ccccn1
InChIKey: HMCNYMDKAHMRIU-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.4, ALogP 3.97, HBA 6, HBD 0, PSA 69.9, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)OCc2nnc(-c3ccccc3)o2)cc1
InChIKey: VNRPQJUDULAMGI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.44, ALogP 2.41, HBA 7, HBD 0, PSA 102.6, QED 0.56
Compound (SMILES): O=C(NCC1CC1)c1ccc2c3n(nc2c1)-c1ccccc1CO3
InChIKey: SPXASXIHZDHKFL-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.36, ALogP 3.06, HBA 4, HBD 1, PSA 56.15, QED 0.81
Compound (SMILES): CCCCn1c(SCC2CCCCO2)nc2cc(S(N)(=O)=O)ccc21
InChIKey: VFNKZXLQRLFHRV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.54, ALogP 3.15, HBA 6, HBD 1, PSA 87.21, QED 0.74
Compound (SMILES): O=C(NN=C1C2CC3CC1CC(Cl)(C3)C2)c1ccccn1
InChIKey: BPFFHKLAWWUZIM-RGEXLXHISA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 303.79, ALogP 2.98, HBA 3, HBD 1, PSA 54.35, QED 0.67
Compound (SMILES): CCOC(=O)C(=NCCCN(C)C)NNc1cc(C(F)(F)F)ccc1Cl
InChIKey: VNVZZNMLUUYADY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.83, ALogP 3.19, HBA 5, HBD 2, PSA 65.96, QED 0.24
Compound (SMILES): Cc1ccc(-c2cc(-c3cccs3)[nH]n2)c(O)c1
InChIKey: GJSKWHZFSLFJED-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 256.33, ALogP 3.82, HBA 3, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCSc1nc2ccccc2[nH]1
InChIKey: YPIGDDSTJPFMGP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 461.55, ALogP 2.73, HBA 8, HBD 2, PSA 104.6, QED 0.36
Compound (SMILES): CCOC(=O)c1ccccc1N1C(=O)C2Sc3nc(O)sc3C(/C=C/c3ccccc3)C2C1=O
InChIKey: ACHCBYBCHFOCKE-OUKQBFOZSA-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 492.58, ALogP 4.49, HBA 8, HBD 1, PSA 96.8, QED 0.41
Compound (SMILES): Cl.c1ccc2c(Nc3nc(N4CCOCC4)c4ccccc4n3)cccc2c1
InChIKey: YGFAZWSEGJFTAZ-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.43, ALogP 4.36, HBA 5, HBD 1, PSA 50.28, QED 0.59
Compound (SMILES): Fc1ccc(CN=C(S)Nc2cccc(Cl)c2)cc1
InChIKey: KZPZXFXAVGYAOS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 294.78, ALogP 4.38, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): COc1ccc(-c2[nH]nc3c2C(c2ccc(OC(=O)N4CCOCC4)cc2)C(C#N)=C(N)O3)cc1
InChIKey: YHTAWAIXNNYKCV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 473.49, ALogP 3.13, HBA 8, HBD 2, PSA 135.72, QED 0.59
Compound (SMILES): COc1ccc(C(=O)c2sc(NC(C)C)nc2N)cc1OC
InChIKey: URZWPVBVDZECQP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 90474 nM (pChEMBL 4.039999961853027)
Descriptors: MW 321.4, ALogP 2.79, HBA 7, HBD 2, PSA 86.47, QED 0.8
Compound (SMILES): Sc1nnc(COc2ccc(Cl)cc2)n1-c1ccc(Cl)cc1
InChIKey: NBGDUTFBYUEICO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.25, ALogP 4.44, HBA 5, HBD 1, PSA 39.94, QED 0.71
Compound (SMILES): Cc1cc(NC(=O)c2cccs2)ncc1NC(=O)c1cccc(F)c1
InChIKey: MGUIWPMAVFAXLC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 355.39, ALogP 4.1, HBA 4, HBD 2, PSA 71.09, QED 0.74
Compound (SMILES): CCCn1nc(NS(=O)(=O)c2ccccc2)c2cc3ccccc3nc21
InChIKey: BOFHPPGXVQZTPU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.45, ALogP 3.8, HBA 5, HBD 1, PSA 76.88, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N=Nc2c(O)[nH]c3ccccc23)cc1
InChIKey: FFADRNSNSAWWMA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.35, ALogP 3.35, HBA 5, HBD 2, PSA 104.11, QED 0.72
Compound (SMILES): O=C(Cn1ncc2c3ccccc3n(Cc3ccc(F)cc3)c2c1=O)N1CCC2(CC1)OCCO2
InChIKey: BWSVGTNKFYWOSH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 476.51, ALogP 2.9, HBA 7, HBD 0, PSA 78.59, QED 0.45
Compound (SMILES): Cc1ccc(-n2nnnc2SCc2nc(O)c3c(C)c(C)sc3n2)cc1
InChIKey: FEXNOOJGQDPIHG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.49, ALogP 3.59, HBA 9, HBD 1, PSA 89.61, QED 0.54
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])o3)c2C(N)=O)C1.Cl
InChIKey: YLSJCLHYLGHZHZ-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  4581 nM (pChEMBL 5.339000225067139)
Descriptors: MW 378.41, ALogP 2.37, HBA 7, HBD 2, PSA 131.71, QED 0.61
Compound (SMILES): CCOc1ccc(-n2c(=S)sc3c(O)nc(SCC(=O)N4CCC(C)CC4)nc32)cc1
InChIKey: CDCUKOUXJNQANM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 476.65, ALogP 4.67, HBA 9, HBD 1, PSA 80.48, QED 0.31
Compound (SMILES): CCCCN1C(=O)/C(=C/C=C/c2ccco2)C(=O)NC1=S
InChIKey: SULBKQYHOFOKGZ-RZYXTZOYSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 304.37, ALogP 2.26, HBA 4, HBD 1, PSA 62.55, QED 0.51
Compound (SMILES): Cl.O=C(CN1CCN(C2CCCCC2)CC1)NCCC1=CCCCC1
InChIKey: SQGPXUCYCDPGLC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.52, ALogP 2.94, HBA 3, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): CCOc1ccc(NC(S)=Nc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: JNZHMXGKTFSDAK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.5, ALogP 5.69, HBA 3, HBD 2, PSA 42.85, QED 0.32
Compound (SMILES): O=c1c2ccccc2nc(SCc2nnc(-c3ccccc3)o2)n1-c1ccc(F)cc1F
InChIKey: HTLOASBYCXEVBP-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 448.45, ALogP 5.01, HBA 7, HBD 0, PSA 73.81, QED 0.28
Compound (SMILES): Cc1occc1-c1nnc(SCCCC(=O)c2ccc(F)cc2)n1C
InChIKey: DBECUDUGVXYKKG-UHFFFAOYSA-N
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.43, ALogP 4.28, HBA 6, HBD 0, PSA 60.92, QED 0.36
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)OCC(=O)c1cccc2ccccc12
InChIKey: DHRPZABLLUIDBV-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 347.37, ALogP 3.84, HBA 4, HBD 1, PSA 72.47, QED 0.56
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nnc(C)s1
InChIKey: OVJHNZGRIWHWLP-UHFFFAOYSA-N
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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.55, ALogP 4.48, HBA 8, HBD 1, PSA 81.18, QED 0.45
Compound (SMILES): COc1ccc(-n2cc(-c3ccccc3)c3c(N4CC(C)OC(C)C4)ncnc32)cc1
InChIKey: MGBCTJNNPXMSMB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.51, ALogP 4.71, HBA 6, HBD 0, PSA 52.41, QED 0.48
Compound (SMILES): Sc1n[nH]c(-c2sccc2OCc2ccc(Cl)cc2Cl)n1
InChIKey: ZHWRJEFPWDFZOG-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 10110.13 nM (pChEMBL 5)
Descriptors: MW 358.28, ALogP 4.71, HBA 5, HBD 2, PSA 50.8, QED 0.66
Compound (SMILES): O=C1c2cccc(OCC(=O)N3CCCc4ccccc43)c2CCN1Cc1ccc(Br)cc1
InChIKey: QKESQDDFGFPGKF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 505.41, ALogP 5.01, HBA 3, HBD 0, PSA 49.85, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccnc3)[C@H]2C1
InChIKey: RQEJNDVQCMTJEN-ZWKOTPCHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.46, ALogP 2.74, HBA 7, HBD 1, PSA 139.82, QED 0.76
Compound (SMILES): CCN(CC)Cc1c(NC(=O)c2ccccc2)sc(C)c1C
InChIKey: CPYRSGLYASSSSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 316.47, ALogP 4.46, HBA 3, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Oc1nc(CSc2ccccn2)nc2c1oc1ccccc12
InChIKey: OFPPBURSJQTDOK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 309.35, ALogP 3.77, HBA 6, HBD 1, PSA 72.04, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)Cc2cccs2)cc1Cl
InChIKey: YYWQUDLJNHFLHQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 265.77, ALogP 3.89, HBA 2, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): Sc1nnc(-c2ccc3ccccc3n2)o1
InChIKey: SZMKYZQJVSWESI-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 229.26, ALogP 2.57, HBA 5, HBD 1, PSA 51.81, QED 0.65
Compound (SMILES): COc1ccc(CNC(=O)C(C#N)c2nc3ccccc3nc2N2CCCC2)cc1
InChIKey: ZWLAGTCIKKTZFU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 401.47, ALogP 3.16, HBA 6, HBD 1, PSA 91.14, QED 0.68
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1ccc(NC(=O)c2cccs2)cc1
InChIKey: LYBBBTXASDTIDA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 370.86, ALogP 4.84, HBA 3, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C.Cl.O
InChIKey: WTEKKBNMVUOLJX-GDUXWEAWSA-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 495.64, ALogP 5.27, HBA 5, HBD 1, PSA 67.45, QED 0.37
Compound (SMILES): O=C(CCCc1ccccc1)Nc1cccc([N+](=O)[O-])c1
InChIKey: IBPOYKXQXZSYSI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.31, ALogP 3.56, HBA 3, HBD 1, PSA 72.24, QED 0.65
Compound (SMILES): O=C(CSCc1ccc(F)cc1)Nc1nc2c(s1)CCCC2
InChIKey: BOEATSOZMRMDAA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.46, ALogP 4.03, HBA 4, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): Cn1cc(-c2ccccc2)cc(C#N)c1=O
InChIKey: QDJMBXOGLZMLJK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 210.24, ALogP 1.92, HBA 3, HBD 0, PSA 45.79, QED 0.72
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)c2cccc(NC(=O)C3CC3)c2)c1)C1CC1
InChIKey: JMQOMOFOUHVEDO-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 384.46, ALogP 3.22, HBA 4, HBD 2, PSA 92.34, QED 0.8
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccccn1)c1ccco1
InChIKey: BQEMTMNSMJLMAJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 341.75, ALogP 3.83, HBA 4, HBD 2, PSA 84.23, QED 0.75
Compound (SMILES): CC1CCCCN1C(=O)Cn1cc(/C=C2/C(=O)Nc3ccccc32)c2ccccc21
InChIKey: KLSFETDKCPYEJH-KGENOOAVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 399.49, ALogP 4.54, HBA 3, HBD 1, PSA 54.34, QED 0.66
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccccn1)c1ccc(F)cc1
InChIKey: PYAYJJPKAJENGU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.43, ALogP 2.13, HBA 6, HBD 1, PSA 82.97, QED 0.73
Compound (SMILES): N#C/C(=C/c1ccc(N2CCOCC2)o1)C(=O)NC1CCCCC1
InChIKey: APSOMBILXZWHQR-OWBHPGMISA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.4, ALogP 2.47, HBA 5, HBD 1, PSA 78.5, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Cc3ccncc3)cc2)cc1OC
InChIKey: GROMYFZLFCKVII-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 363.42, ALogP 4.33, HBA 4, HBD 2, PSA 72.48, QED 0.68
Compound (SMILES): Fc1ccc(CN=C(S)Nc2ccccc2Cl)cc1
InChIKey: YGFJLIIDCRUTAG-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 294.78, ALogP 4.38, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1
InChIKey: MTTAETNHHMARBF-UHFFFAOYSA-N
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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 294.31, ALogP 3.64, HBA 3, HBD 2, PSA 71.34, QED 0.77
Compound (SMILES): CCC1CCC2(CC1)N=C(S)N(c1ccccc1)N2
InChIKey: QKZOYHNBCBYHGR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 275.42, ALogP 3.59, HBA 3, HBD 2, PSA 27.63, QED 0.81
Compound (SMILES): COc1ccccc1NC(=O)CSC1CC(=O)N(c2ccc3c(c2)OCO3)C1=O
InChIKey: QVDLGVRGIVANBP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 414.44, ALogP 2.43, HBA 7, HBD 1, PSA 94.17, QED 0.73
Compound (SMILES): CCOC(=O)c1cc(Br)c(=O)n2ccccc12
InChIKey: KBAVSMAYRNASIF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.12, ALogP 2.24, HBA 4, HBD 0, PSA 47.78, QED 0.8
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2C)c1
InChIKey: WOFADQGNZCAREQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.39, ALogP 4.46, HBA 5, HBD 1, PSA 77.25, QED 0.58
Compound (SMILES): CCC(C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc2c(c1)OCO2
InChIKey: QXTXPYIICNLTBY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.46, ALogP 4.04, HBA 8, HBD 0, PSA 84.06, QED 0.43
Compound (SMILES): Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CN2CCC(C)CC2)n1
InChIKey: LHBKDAXVWWQCGB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.45, ALogP 2.26, HBA 6, HBD 1, PSA 75.94, QED 0.92
Compound (SMILES): c1coc(-c2nnc3sc(-c4cccs4)nn23)c1
InChIKey: VHCIKUFUDBLRGC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 274.33, ALogP 3.17, HBA 7, HBD 0, PSA 56.22, QED 0.56
Compound (SMILES): CC(C)=NNc1nc(-c2ccccc2)c(C)s1
InChIKey: PHNPJMNJTLYYAU-UHFFFAOYSA-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 245.35, ALogP 3.93, HBA 4, HBD 1, PSA 37.28, QED 0.66
Compound (SMILES): O=C(Cn1cc([N+](=O)[O-])ccc1=O)NCc1ccc(Cl)cc1Cl
InChIKey: IBBQVDWFCSFESJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 356.17, ALogP 2.38, HBA 5, HBD 1, PSA 94.24, QED 0.66
Compound (SMILES): Cc1ccc(/C=C/c2nc(O)c3ccccc3n2)cc1
InChIKey: MBJSUONJTWIBKH-ZHACJKMWSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Luminescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID2599, AID434973, AID434986, AID489001]
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 262.31, ALogP 3.81, HBA 3, HBD 1, PSA 46.01, QED 0.76
Compound (SMILES): Cc1nc2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3Cl)cc2s1
InChIKey: VQTWWXBODSJCPH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 5147.5 nM (pChEMBL 5.289999961853027)
Descriptors: MW 392.78, ALogP 4.33, HBA 7, HBD 1, PSA 128.27, QED 0.52
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2c[nH]c3ccccc23)sc2c1CCCC2
InChIKey: AZYGNQWUBKNZLM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.55, ALogP 5.02, HBA 5, HBD 2, PSA 71.19, QED 0.44
Compound (SMILES): CCc1ccc(/C=C/C(=O)c2c(C)cc(C)nc2O)cc1
InChIKey: MTBXGPRABZJFKG-MDZDMXLPSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 281.36, ALogP 3.86, HBA 3, HBD 1, PSA 50.19, QED 0.68