lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2nc(C[S+]([O-])CC(=O)NCc3ccccn3)c(C)o2)cc1
InChIKey: GODWRFIRFLSTMB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.47, ALogP 2.92, HBA 5, HBD 1, PSA 91.08, QED 0.63
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)CC1
InChIKey: PMPMMHSGHAMGGU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: PUBCHEM_BIOASSAY: Confirmation Dose Response screen for compounds that protect hERG from block by proarrhythmic agents. (Class of assay: confirmatory) [Related pubchem assays: 1511 (Primary HTS assay for 305616 compounds.)]
Measurement: EC50 = 9850 nM (pChEMBL 5.010000228881836)
Descriptors: MW 473.6, ALogP 3.18, HBA 5, HBD 0, PSA 87.23, QED 0.64
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(C)Cc2ccccc2)c1
InChIKey: ZPZNGJBNZOVUDD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.41, ALogP 2.33, HBA 6, HBD 1, PSA 84.94, QED 0.75
Compound (SMILES): Nc1oc2ccc(F)cc2c(=O)c1C=O
InChIKey: XXNARJSQOPJACL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 207.16, ALogP 1.33, HBA 4, HBD 1, PSA 73.3, QED 0.72
Compound (SMILES): CC1(C)CC2CC(C)(CN2c2ncnc3ccc(Br)cc23)C1
InChIKey: NNEVMBDBIWBOIP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 360.3, ALogP 4.8, HBA 3, HBD 0, PSA 29.02, QED 0.73
Compound (SMILES): COc1cc(NC(=O)c2cccnc2Sc2ccc(Cl)cc2)cc(OC)c1OC
InChIKey: VAYFJIXHKHAQRY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.91, ALogP 5.16, HBA 6, HBD 1, PSA 69.68, QED 0.56
Compound (SMILES): Cn1nc(C(F)(F)F)c(C#N)c1N1CCN(c2ccc(F)cc2)CC1
InChIKey: YACADTMYZRABHM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.32, ALogP 2.78, HBA 5, HBD 0, PSA 48.09, QED 0.78
Compound (SMILES): O=C(NCCc1cnn(-c2ccccc2)c1)c1cc(COc2c(F)cccc2F)on1
InChIKey: SDPOLVVMPUXYCJ-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 424.41, ALogP 3.69, HBA 6, HBD 1, PSA 82.18, QED 0.47
Compound (SMILES): O=C(CN1C(=O)/C(=C/c2ccccc2F)Sc2ccccc21)NCc1cccnc1
InChIKey: QUFZKGKXBBIVBF-MTJSOVHGSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.48, ALogP 4.02, HBA 4, HBD 1, PSA 62.3, QED 0.63
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C(/CC)NCCc2ccccc2)C1=O
InChIKey: VJRHMKVGMWBWCC-CCEZHUSRSA-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 327.38, ALogP 1.75, HBA 4, HBD 2, PSA 78.51, QED 0.45
Compound (SMILES): COC(OC)c1ccnc(-c2ccc(OC(C)=O)cc2)n1
InChIKey: YHXNVCOXTPKLOB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.3, ALogP 2.36, HBA 6, HBD 0, PSA 70.54, QED 0.48
Compound (SMILES): O=C1CC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1cccc(Cl)c1
InChIKey: OQLBDPLUSVHSOV-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 427.89, ALogP 2.52, HBA 6, HBD 0, PSA 62.32, QED 0.7
Compound (SMILES): COCC(C)N1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1
InChIKey: VWEPNPLYAGJKDO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.47, ALogP 2.8, HBA 4, HBD 0, PSA 42.01, QED 0.79
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)Nc1ccc([N+](=O)[O-])cc1
InChIKey: RMJYMBIJKXIKBI-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 315.29, ALogP 2.65, HBA 5, HBD 2, PSA 102.73, QED 0.67
Compound (SMILES): Cn1cccc1C(C#N)(CC#N)c1cccc(F)c1C#N
InChIKey: RNHMWIDAMOXVLH-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 278.29, ALogP 2.76, HBA 4, HBD 0, PSA 76.3, QED 0.87
Compound (SMILES): COc1ccccc1N(CC(=O)N1CCOCC1)S(C)(=O)=O
InChIKey: RSNWOCKZZGBULX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 328.39, ALogP 0.32, HBA 5, HBD 0, PSA 76.15, QED 0.78
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2ccco2)s1)Nc1cccc(F)c1
InChIKey: LBZGPEASBGJRIL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 378.41, ALogP 3.25, HBA 7, HBD 2, PSA 97.12, QED 0.5
Compound (SMILES): O=C1CCCN2N=C(SCC(=O)Nc3nc4ccccc4s3)SC2=N1
InChIKey: RAENIUUXGUSKDC-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 391.5, ALogP 2.96, HBA 8, HBD 1, PSA 87.02, QED 0.87
Compound (SMILES): COc1ccc(C(c2sc3nc(C)nn3c2O)N2CCC3(CC2)OCCO3)cc1
InChIKey: JIYCKLDLJJHVFE-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 416.5, ALogP 2.74, HBA 9, HBD 1, PSA 81.35, QED 0.7
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: BZPWSRASLBTRRQ-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 350.75, ALogP 3.86, HBA 3, HBD 1, PSA 59.06, QED 0.91
Compound (SMILES): CN(C)Cc1c(O)ccc2c(=O)c(-c3ccccc3Cl)coc12
InChIKey: PHXTXIXKEZXMDM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 329.78, ALogP 3.88, HBA 4, HBD 1, PSA 53.68, QED 0.79
Compound (SMILES): O=C(COc1ccccc1)N1CCNC1=O
InChIKey: OGTOXQBYZUBTOS-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 220.23, ALogP 0.62, HBA 3, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): COc1cc(C(=O)N2CCN(c3ccccc3OC)CC2)c([N+](=O)[O-])cc1OC
InChIKey: LSXIXZOGOHDQRD-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 401.42, ALogP 2.58, HBA 7, HBD 0, PSA 94.38, QED 0.54
Compound (SMILES): Cn1cccc1C(=O)NCC1CCCCC1
InChIKey: QSNZTFNCGRQGCG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 220.32, ALogP 2.34, HBA 2, HBD 1, PSA 34.03, QED 0.83
Compound (SMILES): Cn1cc(CNC(=O)c2sc3cccc(Cl)c3c2Cl)cn1
InChIKey: WQVVNESXOJZMTN-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 340.24, ALogP 3.87, HBA 4, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIKey: HJEGTTHZYYZBAZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 335.25, ALogP 1.16, HBA 6, HBD 1, PSA 125.48, QED 0.29
Compound (SMILES): CC1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(F)cc1
InChIKey: VLKRLGDNQLDSQU-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 323.36, ALogP 3.49, HBA 2, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): O=C(OCCOc1ccccc1Cl)c1ccc(-n2cnnn2)cc1
InChIKey: PICRJXTUDZSREB-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 344.76, ALogP 2.55, HBA 7, HBD 0, PSA 79.13, QED 0.5
Compound (SMILES): Cc1cccc(-n2ncc3c(NCc4ccco4)ncnc32)c1
InChIKey: MSCRCGPMXVKEBL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.34, ALogP 3.33, HBA 6, HBD 1, PSA 68.77, QED 0.63
Compound (SMILES): O=C1CN(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccc2N1
InChIKey: PSWUVYJOZNTQNJ-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 385.45, ALogP 2.07, HBA 4, HBD 1, PSA 86.79, QED 0.88
Compound (SMILES): CC(=O)C(Cc1ccccc1)NC(=O)CN(C)Cc1ccccc1Cl
InChIKey: KLRVGVCCDRCDHF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 358.87, ALogP 3.09, HBA 3, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): CC(C)(C)c1cc(C(=O)O)n(Cc2ccc(Cl)cc2Cl)n1
InChIKey: VQNZMDMWUNBVGO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 327.21, ALogP 4.23, HBA 3, HBD 1, PSA 55.12, QED 0.92
Compound (SMILES): Cc1ccc(-c2nnc(-c3cccc(Br)c3)o2)cc1
InChIKey: PGIFIWYBJSFWRM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.17, ALogP 4.47, HBA 3, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): CC1=C(C(=O)Nc2ccccn2)C(c2ccc3c(c2)OCO3)C2=C(O)CC(C)(C)CC2=N1
InChIKey: SPICYFVTCSKASR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 431.49, ALogP 4.89, HBA 6, HBD 2, PSA 93.04, QED 0.72
Compound (SMILES): CCOc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1
InChIKey: TZRVOWVPEOMNQZ-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 310.4, ALogP 3.08, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): O=C(O)c1cc2c(s1)-c1ccccc1CC2
InChIKey: IGBRCZHGFVMFCR-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 230.29, ALogP 3.21, HBA 2, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): O=C(NNC(=O)c1ccccc1[N+](=O)[O-])c1cnccn1
InChIKey: FKKYYOCRHBFNMW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 287.24, ALogP 0.46, HBA 6, HBD 2, PSA 127.12, QED 0.62
Compound (SMILES): Cc1cc(C)c2cc(C(O)c3nnnn3Cc3ccccc3)c(O)nc2c1
InChIKey: RQJINZLIXCPQAE-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 361.41, ALogP 2.67, HBA 7, HBD 2, PSA 96.95, QED 0.58
Compound (SMILES): CC(C)CCN1CCN(C2CCN(c3ccccc3)CC2)CC1CCO
InChIKey: UNJICCOHNROFRZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.56, ALogP 3.07, HBA 4, HBD 1, PSA 29.95, QED 0.81
Compound (SMILES): O=C(O)CSc1ccc(Oc2ccc(SCC(=O)O)cc2)cc1
InChIKey: UMJGJYXRCITRFR-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 350.42, ALogP 3.83, HBA 5, HBD 2, PSA 83.83, QED 0.7
Compound (SMILES): O=S(=O)(c1cccc(-c2nnc(S)n2C2CCCC2)c1)N1CCOCC1
InChIKey: XMVYTFGXHSZIBP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 394.52, ALogP 2.37, HBA 7, HBD 1, PSA 77.32, QED 0.81
Compound (SMILES): Nc1cc(C(=O)OCC(=O)N2CCOCC2)ccc1Cl
InChIKey: KBMUYGMLYLMKGS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 298.73, ALogP 0.94, HBA 5, HBD 1, PSA 81.86, QED 0.66
Compound (SMILES): CC(C)=C(NC(=O)c1ccccc1)C(=O)NCc1ccccc1
InChIKey: KKCZCQCMOUCLHL-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 308.38, ALogP 3.03, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C1CC(=O)N(c2ccc(F)cc2)C1
InChIKey: RTQAUBBVKCOEPS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.35, ALogP 2.6, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2ccco2)cc1Cl
InChIKey: HCFMUVGPKQDWNX-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 354.79, ALogP 4.37, HBA 3, HBD 2, PSA 71.34, QED 0.71
Compound (SMILES): Cc1ccc(C)c(Nc2[nH]cnc3ncnc2-3)c1
InChIKey: ZUVJVTUTNSBUKC-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 239.28, ALogP 2.66, HBA 4, HBD 2, PSA 66.49, QED 0.72
Compound (SMILES): COC(=O)c1sc2nc(C)cc(C)c2c1N
InChIKey: ZMZJLJJFYBUPKH-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 236.3, ALogP 2.28, HBA 5, HBD 1, PSA 65.21, QED 0.77
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C(c1cccnc1)N1C=C(S(=O)(=O)N3CCCCC3)C=CC1=N2
InChIKey: WXIIMGMKPKXCJW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 486.6, ALogP 4.24, HBA 7, HBD 0, PSA 83.69, QED 0.55
Compound (SMILES): CCOC(=O)CSc1nc2c(c(=O)n1-c1ccc(OC)cc1)SCC2
InChIKey: HACFZLKPIVLXCH-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 378.48, ALogP 2.54, HBA 8, HBD 0, PSA 70.42, QED 0.43
Compound (SMILES): O=C(NNC(=O)c1cc(Cl)ccc1O)c1cccs1
InChIKey: QZXCTPCUMBPNTI-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 296.74, ALogP 2.18, HBA 4, HBD 3, PSA 78.43, QED 0.74
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N(C)Cc2cccc(OC)c2OC)nc1
InChIKey: MENPABPQNBOOAS-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 393.51, ALogP 2.77, HBA 6, HBD 0, PSA 71.97, QED 0.65
Compound (SMILES): CC(=O)N1N=C(c2cccc(Br)c2)OC12CCCC2
InChIKey: KHYYVPJBUIEFJC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.19, ALogP 3.26, HBA 3, HBD 0, PSA 41.9, QED 0.8
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1
InChIKey: QRJSBEYEOLCNEB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 348.42, ALogP 2.59, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): COC(=O)N=Nc1c(O)[nH]c2ccc(Br)cc12
InChIKey: JEKZOTXCRJKHLV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.1, ALogP 3.49, HBA 4, HBD 2, PSA 87.04, QED 0.79
Compound (SMILES): O=C(O)C1Cc2[nH]cnc2C(c2ccc(F)cc2)N1
InChIKey: VUXDARVRKCNAKL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 261.26, ALogP 1.24, HBA 3, HBD 3, PSA 78.01, QED 0.76
Compound (SMILES): CC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)cc1
InChIKey: PUHQMWXABCZWJC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 406.48, ALogP 2.95, HBA 5, HBD 2, PSA 91.4, QED 0.74
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2ccc(OCC)cc2)CC1
InChIKey: CSZRHOWJGWFSCK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.43, ALogP 2.05, HBA 5, HBD 0, PSA 72.91, QED 0.74
Compound (SMILES): [O-][n+]1c2c(nn1-c1ccc(Cl)c(Cl)c1)-c1nonc1CC2
InChIKey: CJNSVBBOHVJCLU-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 324.13, ALogP 1.96, HBA 6, HBD 0, PSA 83.68, QED 0.5
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)NC3CCCCC3)c2)c(C)c1
InChIKey: OEQNCFLBQIVNFC-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 444.56, ALogP 3.38, HBA 4, HBD 4, PSA 116.4, QED 0.53
Compound (SMILES): Cc1ccc(-c2c[n+](CC(=O)c3cccs3)c3n2CCC3)cc1.[Br-]
InChIKey: JBYAWYBCPCXCQY-UHFFFAOYSA-M
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 = 1000 nM (pChEMBL 6)
Descriptors: MW 323.44, ALogP 3.64, HBA 3, HBD 0, PSA 25.88, QED 0.53
Compound (SMILES): COc1ccc(Cc2nnc(NC(=O)Nc3ccccc3F)s2)cc1
InChIKey: WFOMACJFDRYGIE-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 358.4, ALogP 3.92, HBA 5, HBD 2, PSA 76.14, QED 0.72
Compound (SMILES): COc1cccc(OCCSc2nc(O)c3ccccc3n2)c1
InChIKey: NOQZPPSTWIWRGU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.39, ALogP 3.52, HBA 6, HBD 1, PSA 64.47, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2C=CC=NN21
InChIKey: VWBWVZNARLZMOM-MKXGPGLRSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 404.4, ALogP 2.18, HBA 5, HBD 1, PSA 82.08, QED 0.8
Compound (SMILES): C[C@H](NC(=O)c1ccc(Br)cc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: UPFYAAFZCMDTTL-NSHDSACASA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 440.32, ALogP 1.53, HBA 4, HBD 3, PSA 118.36, QED 0.63
Compound (SMILES): CC(C)Oc1ccc(C(=O)NC2CCSc3ccccc32)cc1
InChIKey: ZFYXHRIUMBAMMH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.45, ALogP 4.44, HBA 3, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CCOC(=O)NC1(C(F)(F)F)NC(=O)N(Cc2ccco2)C1=O
InChIKey: ZGPQXJOLWKWROW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 335.24, ALogP 1.34, HBA 5, HBD 2, PSA 100.88, QED 0.81
Compound (SMILES): Cc1cccc(Sc2nc(-c3ccccc3)ncc2C(=O)O)c1
InChIKey: XNZKRLFCDSILPP-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 322.39, ALogP 4.3, HBA 4, HBD 1, PSA 63.08, QED 0.73
Compound (SMILES): CC(C)OP(=O)(OC(C)C)C(Nc1ccc(C(=O)O)cc1)c1ccccc1
InChIKey: QJWQUBGDRLELCY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.4, ALogP 5.54, HBA 5, HBD 2, PSA 84.86, QED 0.55
Compound (SMILES): O=C(CSc1ncccn1)NCCc1ccccc1
InChIKey: ALCFKMPYUAYEHN-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 273.36, ALogP 1.93, HBA 4, HBD 1, PSA 54.88, QED 0.65
Compound (SMILES): O=C1CC(C2CCCO2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: HLAAQKXLKUVXCJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.17, ALogP 3.05, HBA 3, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): Cc1ccccc1C1CC(c2ccc(Br)cc2)Nc2nc(N)nn21
InChIKey: VUCDJDCQYKWNHE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 384.28, ALogP 4.08, HBA 5, HBD 2, PSA 68.76, QED 0.7
Compound (SMILES): O=C(NCCN1CCOCC1)C(=O)NCC1OCCN1S(=O)(=O)c1ccccc1
InChIKey: SOCPJZJOISGVTM-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 = 7112.6 nM (pChEMBL 5.150000095367432)
Descriptors: MW 426.5, ALogP -1.4, HBA 7, HBD 2, PSA 117.28, QED 0.52
Compound (SMILES): Cc1c(CN(C)C)c2c(n1Cc1ccccc1)C(=O)c1ccc(Br)cc1-2.Cl
InChIKey: HHDDOAQWJAYYSX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 409.33, ALogP 4.88, HBA 3, HBD 0, PSA 25.24, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)Nc1ccc(C(=O)O)cc1
InChIKey: OCROSBOUWBNQNS-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 455.45, ALogP 3.65, HBA 6, HBD 3, PSA 155.71, QED 0.36
Compound (SMILES): CCOC(=O)C1=C(C)S/C(=C\N(C)C)C1=O
InChIKey: GEXJJNBTMNBSOH-VURMDHGXSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 241.31, ALogP 1.54, HBA 5, HBD 0, PSA 46.61, QED 0.43
Compound (SMILES): CNc1ccccc1C(=O)OC(C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: QQOCDMLGUJTXQU-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 431.51, ALogP 2.7, HBA 6, HBD 2, PSA 104.81, QED 0.65
Compound (SMILES): O=C(O)COC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1
InChIKey: YDCIZKWYNIMQJI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 354.36, ALogP 2.51, HBA 4, HBD 2, PSA 100.9, QED 0.77
Compound (SMILES): CCc1cc(=O)oc2c(CN3CCCC3)c(O)c(Cl)cc12
InChIKey: UFBXKTSJVCPAQD-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 307.78, ALogP 3.31, HBA 4, HBD 1, PSA 53.68, QED 0.88
Compound (SMILES): O=c1c(Cl)cc(Cl)nn1-c1ccccc1
InChIKey: SPBXHODOBMVHQL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 241.08, ALogP 2.54, HBA 3, HBD 0, PSA 34.89, QED 0.77
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCC2(CC1)OCCO2
InChIKey: UZTKQEVXXPIYOO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.79, ALogP 1.87, HBA 4, HBD 0, PSA 55.84, QED 0.84
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(CC(=O)Nc3ccccc3OC)n2C)cc1
InChIKey: ZELBCMJYQJYNAV-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 426.5, ALogP 2.99, HBA 8, HBD 1, PSA 95.34, QED 0.42
Compound (SMILES): COC(=O)c1ccsc1-n1cc(C#N)c(=O)n(C)c1=O
InChIKey: WCVAKMCSXUTXEC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 291.29, ALogP 0.26, HBA 8, HBD 0, PSA 94.09, QED 0.74
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)N1CCc2ccccc21
InChIKey: JGTVXBOVQGPYDP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.38, ALogP 2.99, HBA 3, HBD 0, PSA 50.27, QED 0.73
Compound (SMILES): CCC(Sc1nc(O)c2cnn(-c3ccc(Cl)cc3)c2n1)C(=O)OC
InChIKey: AZLBASUWSQVRKL-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 378.84, ALogP 3.22, HBA 8, HBD 1, PSA 90.13, QED 0.41
Compound (SMILES): Cc1ccc(Cn2c(=N)c(C(=O)NC3CCCC3)cc3c(=O)n4ccccc4nc32)cc1
InChIKey: BJVCBLIHAAPVRC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 427.51, ALogP 3.16, HBA 6, HBD 2, PSA 92.25, QED 0.49
Compound (SMILES): C=CCn1cccc(C(=O)Nc2ccc(F)cc2)c1=O
InChIKey: CARXCMMLHORHPQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 272.28, ALogP 2.43, HBA 3, HBD 1, PSA 51.1, QED 0.87
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1
InChIKey: OTRLHZABULISKI-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 435.48, ALogP 3.27, HBA 6, HBD 1, PSA 84.25, QED 0.61
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)c1ccco1
InChIKey: VCYAUFRMNVQAQI-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 263.3, ALogP 4.2, HBA 2, HBD 1, PSA 42.24, QED 0.77
Compound (SMILES): Cc1cc(N2Cc3ccccc3C2)ccc1C=O
InChIKey: MNXZNQDPLSPRGP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 237.3, ALogP 3.33, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): O=C(CCNc1ccc(Cc2ccncc2)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: DGHIOOFDQOASIH-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 361.4, ALogP 4.27, HBA 5, HBD 1, PSA 85.13, QED 0.37
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1
InChIKey: BCRPNNJAYXXQIP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 557.69, ALogP 4.62, HBA 6, HBD 2, PSA 121.88, QED 0.42
Compound (SMILES): CC(=O)OCCN(C)c1cc(SC(C)C)c2nonc2c1[N+](=O)[O-]
InChIKey: XNHZVAYFCZQGAW-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 354.39, ALogP 2.63, HBA 9, HBD 0, PSA 111.6, QED 0.32
Compound (SMILES): CC1Oc2ccccc2N(CC(=O)c2cccc(Cl)c2)C1=O
InChIKey: TVMZMSUHALPILK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.76, ALogP 3.34, HBA 3, HBD 0, PSA 46.61, QED 0.82
Compound (SMILES): CC(=O)Nc1nnc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)s1
InChIKey: AMBODVZSONSFCZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 446.9, ALogP 1.57, HBA 9, HBD 1, PSA 138.64, QED 0.41