lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc2[nH]c(-c3ccc(Br)o3)nc2c1)c1ccco1
InChIKey: RXEYLSNMLBMAMY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 372.18, ALogP 4.43, HBA 4, HBD 2, PSA 84.06, QED 0.56
Compound (SMILES): COc1ccc(C2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(-c4ccco4)nn32)cc1
InChIKey: SDTGWTIUBGTDTJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.45, ALogP 3.87, HBA 8, HBD 2, PSA 107.1, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)C2CCCN2C(=O)Oc2ccccc2)cc1C
InChIKey: AOYUEJKVQVXQNG-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 338.41, ALogP 3.91, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1oc2ccccc2c1C
InChIKey: ORQVZPPTWYIECD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.86, ALogP 4.17, HBA 3, HBD 1, PSA 62.55, QED 0.69
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: SPHHOOIIJKZINZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 433.53, ALogP 2.33, HBA 6, HBD 2, PSA 96.97, QED 0.63
Compound (SMILES): CN(C)c1ccc(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)cc1
InChIKey: ACAZYIJXQRXVEX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 421.48, ALogP 4.19, HBA 8, HBD 1, PSA 97.29, QED 0.44
Compound (SMILES): O=c1cc(CN2CCc3ccccc32)c2ccc(O)cc2o1
InChIKey: VXIVURMOCLHSIA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 293.32, ALogP 3.06, HBA 4, HBD 1, PSA 53.68, QED 0.74
Compound (SMILES): Cc1ccc(C)n1-c1ccccc1N1CCCCC1
InChIKey: JKNWQOVKXNLFRB-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 254.38, ALogP 4.08, HBA 2, HBD 0, PSA 8.17, QED 0.78
Compound (SMILES): O=C(NNc1c(F)c(F)cc(F)c1F)c1cc2ccccc2oc1=O
InChIKey: CTZLNCYTURINNK-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 352.24, ALogP 3.11, HBA 4, HBD 2, PSA 71.34, QED 0.33
Compound (SMILES): N#C/C(=C\c1cccs1)C(=O)c1ccccc1
InChIKey: GBBWQFWDULNWTL-FMIVXFBMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.3, ALogP 3.54, HBA 3, HBD 0, PSA 40.86, QED 0.47
Compound (SMILES): Cc1cc2cc(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2[nH]1
InChIKey: AUFDIOSKDNJKCW-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 413.5, ALogP 2.43, HBA 4, HBD 2, PSA 91.5, QED 0.67
Compound (SMILES): O=c1c2ccccc2cnn1CCOc1ccccc1
InChIKey: QMOOEGAUXHIARK-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 = 100 nM (pChEMBL 7)
Descriptors: MW 266.3, ALogP 2.48, HBA 4, HBD 0, PSA 44.12, QED 0.73
Compound (SMILES): CC1CCCCN1C(=O)Cn1c(=O)n(C2CCCCC2)c(=O)c2ccccc21
InChIKey: BMPKOZXJLLWWDA-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 383.49, ALogP 3.07, HBA 5, HBD 0, PSA 64.31, QED 0.82
Compound (SMILES): CCC(C)(C)NC(=O)C(c1ccccc1Cl)N(C(=O)CCC(=O)Nc1cc(C)on1)c1ccc(NC(C)=O)cc1
InChIKey: WJPZWIIVKUESCI-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 568.07, ALogP 5.39, HBA 6, HBD 3, PSA 133.64, QED 0.28
Compound (SMILES): O=C(CN1CCN(c2ccccc2)CC1)Nc1c(C(=O)C2CC2)oc2ccccc12
InChIKey: DOSYBGYAQXKLPM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 403.48, ALogP 3.79, HBA 5, HBD 1, PSA 65.79, QED 0.63
Compound (SMILES): Nc1ncn(Cc2ccccc2)c2nc(SCCOc3ccccc3)nc1-2
InChIKey: MRYIDMQZWDUNAR-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 377.47, ALogP 3.58, HBA 7, HBD 1, PSA 78.85, QED 0.39
Compound (SMILES): CCOc1ccc(C(C)NC(=O)c2ccccc2F)cc1
InChIKey: XLGIOEOCWDKVTO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 287.33, ALogP 3.72, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): Cc1cc(OCC(O)CN)ccc1Cl
InChIKey: GRDZVACAKYVZEP-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 215.68, ALogP 1.35, HBA 3, HBD 2, PSA 55.48, QED 0.8
Compound (SMILES): CCCC(=O)C1=C(NC(C)C)CC(C)(C)C(C(=O)OC)C1=O
InChIKey: BUGFFCBXCOJZGR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.41, ALogP 2.4, HBA 5, HBD 1, PSA 72.47, QED 0.46
Compound (SMILES): Oc1nnc(CNc2ccc(C(F)(F)F)cc2)c2ccccc12
InChIKey: XTTWWVWVCQPMRT-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 17866.1 nM (pChEMBL 4.75)
Descriptors: MW 319.29, ALogP 3.97, HBA 4, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): CC1CCCCC1NC(=O)c1ccc(CSc2nc3cc[nH]cc-3n2)cc1
InChIKey: HBVRPXVSDKRBIA-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 380.52, ALogP 4.51, HBA 4, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): Cc1nc(NC(CC(C)C)C(=O)O)c2nc(C)oc2n1
InChIKey: OABYFRXECDYIIL-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 278.31, ALogP 2.15, HBA 6, HBD 2, PSA 101.14, QED 0.86
Compound (SMILES): CC1CCC(C(C)C)C2=C1C(C#N)(C#N)C(C#N)(C#N)C(c1ccccc1)N2
InChIKey: CNUAJBSOIJZAHJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 369.47, ALogP 4.35, HBA 5, HBD 1, PSA 107.19, QED 0.83
Compound (SMILES): C=CCn1nc(-c2ccccc2)c2c(C)onc2c1=O
InChIKey: NYBMHBRHJMBONN-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 267.29, ALogP 2.55, HBA 5, HBD 0, PSA 60.92, QED 0.68
Compound (SMILES): O=C(Nc1ccc(COc2ccccc2)cc1)Oc1ccccc1N1CCOCC1
InChIKey: QPRGXZGHFMESOT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 404.47, ALogP 4.71, HBA 5, HBD 1, PSA 60.03, QED 0.64
Compound (SMILES): CN(CC(O)COc1c(F)cc(Br)cc1F)C1CCCCC1.Cl
InChIKey: BEZPXLXCYCDKHD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 378.26, ALogP 3.73, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): CCCCN(C)CC(O)Cn1cc(/C=C/C(=O)c2cccs2)c2ccccc21
InChIKey: SALBKFMJBBCCIC-VAWYXSNFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 396.56, ALogP 4.69, HBA 5, HBD 1, PSA 45.47, QED 0.4
Compound (SMILES): Cn1c(=O)c(C#N)c(-c2ccccc2)n2cnnc12
InChIKey: GGGQLYRZTLPUSE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 251.25, ALogP 0.97, HBA 6, HBD 0, PSA 75.98, QED 0.65
Compound (SMILES): Cn1cnnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: MXGHLGATFHPQRC-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 333.42, ALogP 1.38, HBA 7, HBD 1, PSA 72.28, QED 0.83
Compound (SMILES): Cc1ccccc1OCC(O)CN1CCC(C)CC1.Cl
InChIKey: SGTLIXKPZYDBML-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y2: cell-based high-throughput dose response assay for agonists of NPY-Y1. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 = 21818 nM (pChEMBL 4.659999847412109)
Descriptors: MW 263.38, ALogP 2.47, HBA 3, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): O=C(CN1CCCCC1)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1
InChIKey: BBYDGROCUMXZEJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 347.4, ALogP 2.54, HBA 7, HBD 1, PSA 101.26, QED 0.66
Compound (SMILES): CCN(C(=O)CSc1cc(-c2ccccc2)c2ccc(OC)cc2n1)C1CCS(=O)(=O)C1
InChIKey: JXYSHPDMJXAQNI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 470.62, ALogP 4.04, HBA 6, HBD 0, PSA 76.57, QED 0.49
Compound (SMILES): Nc1c2c(nc3ccn(-c4ccccc4)c(=O)c13)CCCCC2
InChIKey: WCIKATKAUVLGJH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.38, ALogP 3.24, HBA 4, HBD 1, PSA 60.91, QED 0.7
Compound (SMILES): Cc1cccc(-c2nsc(SCC(=O)NCc3ccc4c(c3)OCO4)n2)c1
InChIKey: JAVXTILWOPJAME-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.5, ALogP 3.65, HBA 7, HBD 1, PSA 73.34, QED 0.64
Compound (SMILES): O=C(O)COc1ccccc1C(Nc1cccnc1)c1cc(Cl)c2cccnc2c1O
InChIKey: SWHHACCWYGBABA-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 435.87, ALogP 4.65, HBA 6, HBD 3, PSA 104.57, QED 0.39
Compound (SMILES): CCCCOc1ccc(N2CC(C(=O)NCCc3ccc(OC)c(OC)c3)CC2=O)cc1
InChIKey: FBVUVVRHMFNXKZ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 440.54, ALogP 3.59, HBA 5, HBD 1, PSA 77.1, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCCCC3)cc2)cc1
InChIKey: FMTDKIOIYYKTDE-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 388.49, ALogP 3.15, HBA 4, HBD 0, PSA 66.92, QED 0.79
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N2CCCC2)cc1C(C)C
InChIKey: DDNYPGGPXHKNBI-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 297.42, ALogP 2.91, HBA 3, HBD 0, PSA 46.61, QED 0.86
Compound (SMILES): Cc1cc(C)n(-c2ccc(NC(=O)C3CCN(Cc4ccc(C)o4)CC3)cc2)n1
InChIKey: RLBMUPQAKWEGKR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.5, ALogP 4.24, HBA 5, HBD 1, PSA 63.3, QED 0.71
Compound (SMILES): CC1=NN(c2ccc(C)cc2C)C(=O)C1C(c1ccccc1O)C1C(=O)N(c2ccc(C)cc2C)N=C1C
InChIKey: BORCESQTPHKPLS-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  18900 nM (pChEMBL 4.723999977111816)
Descriptors: MW 508.62, ALogP 5.79, HBA 5, HBD 1, PSA 85.57, QED 0.47
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)N3CCCCCC3)c3ccccc3c2=O)cc1
InChIKey: OPIUASIWNWFYNS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.5, ALogP 2.53, HBA 6, HBD 1, PSA 93.53, QED 0.67
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(Br)c3)cc2)s1
InChIKey: LRVOOFPGGLCHKL-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 467.37, ALogP 3.92, HBA 6, HBD 2, PSA 101.05, QED 0.57
Compound (SMILES): O=C(COC(=O)/C=C/c1ccc2c(c1)OCO2)Nc1ccccc1
InChIKey: GPANNIZZLYQYEK-VQHVLOKHSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.32, ALogP 2.61, HBA 5, HBD 1, PSA 73.86, QED 0.68
Compound (SMILES): COCCCNC(=O)Cn1c(=O)n(CC(=O)NCCc2ccc(OC)c(OC)c2)c(=O)c2sccc21
InChIKey: ZEMMWTYJUITSOY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 518.59, ALogP 0.75, HBA 10, HBD 2, PSA 129.89, QED 0.32
Compound (SMILES): CCn1c(CSc2nc(C)cc(C)n2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: DZEFKKVBCUYXFN-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 497.68, ALogP 4.85, HBA 10, HBD 1, PSA 98.48, QED 0.26
Compound (SMILES): O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: RDOKCDFJBVLZRO-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 507.87, ALogP 2.57, HBA 7, HBD 1, PSA 114.9, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)COCC(=O)Nc2ccc(C)cc2)cc1
InChIKey: VWVLZTHELHTKAG-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 312.37, ALogP 2.9, HBA 3, HBD 2, PSA 67.43, QED 0.86
Compound (SMILES): CCc1nc(O)c(C#N)c2c1COC(C)(C)C2
InChIKey: NQIAHIYKUSXOLP-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 232.28, ALogP 2.07, HBA 4, HBD 1, PSA 66.14, QED 0.8
Compound (SMILES): COc1ccc(NC2CS(=O)(=O)CC2NCc2ccccc2)cc1
InChIKey: IVBBPUCRCSFDLZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 346.45, ALogP 2.06, HBA 5, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): COCCN(C)C(=O)CC1C(=O)NCCN1CC(c1ccccc1)c1ccccc1
InChIKey: ZUCUIFODJTZCEU-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 409.53, ALogP 2.11, HBA 4, HBD 1, PSA 61.88, QED 0.69
Compound (SMILES): COc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)n2)cc1
InChIKey: QVRKUNNOJBNNEL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 442.52, ALogP 4.66, HBA 8, HBD 2, PSA 106.35, QED 0.43
Compound (SMILES): CC(C#N)Sc1nc2ccccc2c(=O)n1-c1ccccc1
InChIKey: GNOWWALHSBJIPT-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 307.38, ALogP 3.39, HBA 5, HBD 0, PSA 58.68, QED 0.55
Compound (SMILES): Oc1nc2cc3c(cc2cc1C(c1nnnn1Cc1ccccc1)N1CCN2CCCC2C1)OCCO3
InChIKey: IVFHQUJWUPNRMM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 499.58, ALogP 2.62, HBA 10, HBD 1, PSA 101.66, QED 0.44
Compound (SMILES): COc1ccc2oc(C(=O)Nc3ccccn3)c(C)c2c1
InChIKey: YZLNIEFMQRLAHX-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 282.3, ALogP 3.4, HBA 4, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1[N+](=O)[O-]
InChIKey: ULLBSUKWMFDNOJ-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 343.38, ALogP 2.57, HBA 4, HBD 2, PSA 101.34, QED 0.65
Compound (SMILES): O=C(NC1(C(F)(F)F)NC(=O)N(C2CCCC2)C1=O)C1CC1
InChIKey: KDYSNIUWJFKQFW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 319.28, ALogP 1.27, HBA 3, HBD 2, PSA 78.51, QED 0.77
Compound (SMILES): CCOc1cc(/C=C2/NC(=O)NC2=O)cc([N+](=O)[O-])c1O
InChIKey: UAEIJJIKQZVCDB-XVNBXDOJSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 293.24, ALogP 0.88, HBA 6, HBD 3, PSA 130.8, QED 0.33
Compound (SMILES): CCOc1ccc(NC(=O)CSc2ccc3nnc(-c4ccccn4)n3n2)cc1
InChIKey: FCYRJWFNFQJLEA-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.47, ALogP 3.32, HBA 8, HBD 1, PSA 94.3, QED 0.47
Compound (SMILES): Cc1cc(C)n2ncc(C(=O)NCc3cccnc3)c2n1
InChIKey: WPGPMHKVIKUXKG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.32, ALogP 1.67, HBA 5, HBD 1, PSA 72.18, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(CNC(=O)CN3CCN(C)CC3)on2)cc1
InChIKey: FOCJZAHWPIIASZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 344.42, ALogP 1.21, HBA 6, HBD 1, PSA 70.84, QED 0.85
Compound (SMILES): O=C(CCc1nc2ccccc2nc1O)OCC(=O)N1CCc2ccccc21
InChIKey: USMJAMAXPMCVMH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.4, ALogP 2.4, HBA 6, HBD 1, PSA 92.62, QED 0.69
Compound (SMILES): CSCC[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccco1
InChIKey: LMDXZVSNIIGQLV-INIZCTEOSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 413.5, ALogP 2.6, HBA 6, HBD 2, PSA 92.4, QED 0.62
Compound (SMILES): CCN(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(F)cc1
InChIKey: AOMOKXXNAFSOIV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 394.42, ALogP 2.25, HBA 5, HBD 1, PSA 84.94, QED 0.81
Compound (SMILES): CC(=O)c1ccc(Oc2cc(C(F)(F)F)cnc2C(N)=O)cc1
InChIKey: OBDNZQVDJHRGSW-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 324.26, ALogP 3.19, HBA 4, HBD 1, PSA 82.28, QED 0.88
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2ccccc2F)cc1
InChIKey: YYOWGEMUFKSPSK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 286.35, ALogP 3.92, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1C(C)C
InChIKey: HQWXUWXVAHNRJK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 323.85, ALogP 4.05, HBA 5, HBD 0, PSA 47.78, QED 0.59
Compound (SMILES): Cc1cnc(NC(=O)CSc2nnc(C)s2)s1
InChIKey: HBVHUUSVGXJZCQ-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 286.41, ALogP 2.34, HBA 7, HBD 1, PSA 67.77, QED 0.87
Compound (SMILES): Fc1ccc2[nH]c3c(N4CCc5ccccc5C4)ncnc3c2c1
InChIKey: GLFPCJRGYHIIEA-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 = 77491 nM (pChEMBL 4.110000133514404)
Descriptors: MW 318.36, ALogP 3.81, HBA 3, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): COCCNc1nc2nonc2nc1NC(C)c1ccccc1Cl
InChIKey: RBQWIMJVRSKSDX-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 348.79, ALogP 2.9, HBA 8, HBD 2, PSA 97.99, QED 0.63
Compound (SMILES): Cc1csc(C(C#N)C(=O)c2ccncc2)n1
InChIKey: IYNXXGFYAYCLRB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 13880.77 nM (pChEMBL 4.860000133514404)
Descriptors: MW 243.29, ALogP 2.34, HBA 5, HBD 0, PSA 66.64, QED 0.78
Compound (SMILES): Cc1ccccc1-n1nnnc1-c1ccccc1
InChIKey: CHNWKRXCWLNGCT-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 236.28, ALogP 2.64, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): O=C(OCc1nc(O)c2c(-c3ccccc3)csc2n1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIKey: IGOLGUAMUQLEAB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 441.85, ALogP 4.98, HBA 8, HBD 1, PSA 115.45, QED 0.26
Compound (SMILES): CCc1cc2c(SCC(=O)O)ncnc2s1
InChIKey: CDFHGLJGARKHCF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 254.34, ALogP 2.43, HBA 5, HBD 1, PSA 63.08, QED 0.67
Compound (SMILES): OCc1nnn(-c2ccccc2)c1CO
InChIKey: HRVJUFMCCRPWCD-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 205.22, ALogP 0.25, HBA 5, HBD 2, PSA 71.17, QED 0.75
Compound (SMILES): CN(C)S(=O)(=O)N(CC(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIKey: UCDGFAPTBNKJGD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 415.56, ALogP 2.78, HBA 3, HBD 0, PSA 60.93, QED 0.7
Compound (SMILES): COc1ccc(C2C(C(=O)N3CCN(c4ccc(OC)cc4)CC3)c3ccccc3C(=O)N2C)cc1
InChIKey: LYSLVRLJGHASTR-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 485.58, ALogP 3.96, HBA 5, HBD 0, PSA 62.32, QED 0.55
Compound (SMILES): CCOc1ccc(-n2c(=O)cc(O)[nH]c2=O)cc1.N
InChIKey: HBFKKAXEPHAVCK-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 248.24, ALogP 0.63, HBA 5, HBD 2, PSA 84.32, QED 0.83
Compound (SMILES): CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCCn2ccnc2)cc1
InChIKey: GGTSRJJDPBAFFD-OQKWZONESA-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 417.51, ALogP 2.93, HBA 5, HBD 2, PSA 79.26, QED 0.41
Compound (SMILES): Cc1ccc2nc3ccc(N4CCCCCCC4)nn3c(=O)c2c1
InChIKey: LRXQHLHYGWKMBW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 322.41, ALogP 3.32, HBA 5, HBD 0, PSA 50.5, QED 0.64
Compound (SMILES): O=C(NNc1nc(=O)c2cccnc2s1)c1ccccc1O
InChIKey: MODLHVPPZIRYIW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.33, ALogP 1.51, HBA 7, HBD 3, PSA 104.21, QED 0.63
Compound (SMILES): Cc1n[nH]c(SCC(=O)Nc2cccc(Cl)c2)n1
InChIKey: ZNXHHFJWQXXUPN-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 282.76, ALogP 2.5, HBA 4, HBD 2, PSA 70.67, QED 0.85
Compound (SMILES): COc1ccc2nc(O)c(CN(C(=O)C3CCCO3)c3ccc(C)cc3)cc2c1
InChIKey: DRLFLUODRXODNK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.46, ALogP 3.97, HBA 5, HBD 1, PSA 71.89, QED 0.71
Compound (SMILES): Nn1c(SCC(=O)N2CCCc3ccccc32)nncc1=O
InChIKey: LTBJLNLMZKOMEY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 317.37, ALogP 0.42, HBA 7, HBD 1, PSA 94.11, QED 0.65
Compound (SMILES): COC(=O)c1ccc(N2C(=O)C3CC(C)=C(C)CC3C2=O)cc1
InChIKey: ISULTSRFCMYTGN-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 = 10938.82 nM (pChEMBL 4.960000038146973)
Descriptors: MW 313.35, ALogP 2.71, HBA 4, HBD 0, PSA 63.68, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)Nc2sc(NS(=O)(=O)c3ccccc3)nc2C)cc1
InChIKey: LKTPDNXKHLKYMW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 418.5, ALogP 3.9, HBA 6, HBD 3, PSA 109.42, QED 0.56
Compound (SMILES): Cc1cc(NC(=O)CSc2ccc(-c3ccc(F)cc3)nn2)no1
InChIKey: CTBXTABAKUKLBE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 344.37, ALogP 3.31, HBA 6, HBD 1, PSA 80.91, QED 0.72
Compound (SMILES): COc1ccc2c(c1OC)C(=O)OC2Nc1nc(-c2cc3cc(Br)ccc3oc2=O)cs1
InChIKey: XPQARFFLJJCQBI-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 515.34, ALogP 4.98, HBA 9, HBD 1, PSA 99.89, QED 0.29
Compound (SMILES): COC(=O)C(O)(c1ccc(NC(=O)c2cccs2)cc1)C(F)(F)F
InChIKey: MVNOTWOSQGETPX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 359.33, ALogP 2.92, HBA 5, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): Cc1ccc(CNC(=O)C2C3C=CC4(CN(Cc5cccnc5)C(=O)C24)O3)cc1
InChIKey: GAXWPAXSULRSAT-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 389.45, ALogP 1.99, HBA 4, HBD 1, PSA 71.53, QED 0.79
Compound (SMILES): CCC(=O)Nc1cccc(NC(=O)CSc2nnnn2C2CCCC2)c1
InChIKey: APIPQMUDDPTEDC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.47, ALogP 2.87, HBA 7, HBD 2, PSA 101.8, QED 0.72