lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CN1CCCC1)Nc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccccc2F)cs1
InChIKey: KYPNRQRUJSJAIR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 450.54, ALogP 4.19, HBA 5, HBD 1, PSA 65.54, QED 0.63
Compound (SMILES): CCCC(=O)c1cc(F)c(N2CCN(C(=O)OCC)CC2)cc1C
InChIKey: AUAZFCHKRGVFTE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.41, ALogP 3.4, HBA 4, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3cc(N)ccc3o2)cc1
InChIKey: MTHCGFDWRVNWAL-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 266.34, ALogP 4.37, HBA 3, HBD 1, PSA 52.05, QED 0.67
Compound (SMILES): COc1ccc(NCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2-c2ccccc2)cc1
InChIKey: IETCNVRDGQZRCU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 528.66, ALogP 5.74, HBA 9, HBD 2, PSA 93.96, QED 0.22
Compound (SMILES): N#Cc1c(N)n(CCOC(=O)c2cccc([N+](=O)[O-])c2)c2nc3ccccc3nc12
InChIKey: RDJLRLHSBCSLCK-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 402.37, ALogP 2.8, HBA 9, HBD 1, PSA 149.96, QED 0.3
Compound (SMILES): C=CCN=C(S)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: YWNJAFHGCRJSFQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.51, ALogP 3.05, HBA 3, HBD 2, PSA 61.77, QED 0.37
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)C2CCC(Cn3c(=O)[nH]c4ccccc4c3=O)CC2)CC1
InChIKey: JWRRFMCMBZQAST-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 456.54, ALogP 2.23, HBA 6, HBD 2, PSA 113.5, QED 0.72
Compound (SMILES): Clc1nc(CN2CCCCC2)nc2sc3c(c12)CCCC3
InChIKey: MMYZCUJNSIQILW-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 321.88, ALogP 4.21, HBA 4, HBD 0, PSA 29.02, QED 0.78
Compound (SMILES): CCC1=NN2C(=N)/C(=C\c3cccn3-c3c(C)cccc3C)C(=O)N=C2S1
InChIKey: JVCPNHWJMDJPKX-XGXACIPPSA-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 377.47, ALogP 4.12, HBA 5, HBD 1, PSA 73.81, QED 0.82
Compound (SMILES): COc1ccc(N(C(C)C(=O)N2CCC(Cc3ccccc3)CC2)S(C)(=O)=O)cc1
InChIKey: MQTVUKPEMKBZFB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 430.57, ALogP 3.33, HBA 4, HBD 0, PSA 66.92, QED 0.68
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(Cc3nc4ccccc4[nH]3)CC2)c1C
InChIKey: FQVFXQDMOUXQPB-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 412.56, ALogP 3.3, HBA 4, HBD 1, PSA 69.3, QED 0.71
Compound (SMILES): Cc1ccccc1CSc1ncnc2ccccc12
InChIKey: FUXMDUGITJFSRD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 266.37, ALogP 4.23, HBA 3, HBD 0, PSA 25.78, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(-c3ccccc3Cl)o1)=NCC2
InChIKey: ZZYSJYAANFFYOZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.83, ALogP 5.01, HBA 4, HBD 0, PSA 43.96, QED 0.65
Compound (SMILES): Cc1ccc(C)c(-c2nnc(OCC(=O)Nc3cc(C)on3)c3ccccc23)c1
InChIKey: GXCYHMJIVPJHFD-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 388.43, ALogP 4.23, HBA 6, HBD 1, PSA 90.14, QED 0.55
Compound (SMILES): Fc1ccccc1CSc1nc2ccccc2[nH]1
InChIKey: AKMOKJMVQGLKRF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 258.32, ALogP 3.99, HBA 2, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): CC1(C)Cc2nc3nc(SCC(=O)NCCc4ccccc4)n(-c4ccccc4)c(=O)c3cc2CO1
InChIKey: PDXJMSIZQKBCGY-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 500.62, ALogP 4.08, HBA 7, HBD 1, PSA 86.11, QED 0.3
Compound (SMILES): CC1=C(C(=O)N(C)C)C(c2ccc(N3CCOCC3)cc2)NC(=O)N1
InChIKey: ZGTZVMSWOFFBJY-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 344.42, ALogP 1.24, HBA 4, HBD 2, PSA 73.91, QED 0.87
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nccs3)c2)CC1
InChIKey: FTEMFAPWAGSRTN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 394.48, ALogP 1.25, HBA 6, HBD 1, PSA 99.68, QED 0.84
Compound (SMILES): O=C(/C=C/c1cccs1)Nc1nncs1
InChIKey: HGXRCVYBSRAKOW-ONEGZZNKSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 237.31, ALogP 2.25, HBA 5, HBD 1, PSA 54.88, QED 0.83
Compound (SMILES): COc1ccc(CNC(=O)CCc2c(C)nc3ncnn3c2C)cc1
InChIKey: QKAMNVQQGNCXAF-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 339.4, ALogP 2, HBA 6, HBD 1, PSA 81.41, QED 0.74
Compound (SMILES): Cl.Nc1ccccc1Sc1nc2ccccc2[nH]1
InChIKey: QKUCHIOJLGVHCP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 241.32, ALogP 3.3, HBA 3, HBD 2, PSA 54.7, QED 0.68
Compound (SMILES): N#CC1=C(N)OC2=C(CCc3ccccc32)C1c1ccccc1Cl
InChIKey: LTPFVDLZFHHLSK-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 334.81, ALogP 4.51, HBA 3, HBD 1, PSA 59.04, QED 0.83
Compound (SMILES): CC(NC(=O)c1ccc(Br)cc1Br)c1ccccc1
InChIKey: FOOZFIIYPGXXRD-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 = 100 nM (pChEMBL 7)
Descriptors: MW 383.08, ALogP 4.7, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CCCCN(C)CCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: GTOFIDTYDMCUNQ-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 439.61, ALogP 1.94, HBA 7, HBD 1, PSA 95.5, QED 0.64
Compound (SMILES): COCCn1c(SCC(=O)Nc2ccccc2OC)nc2ccccc21
InChIKey: AJOHCFYBPVXZLB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.46, ALogP 3.42, HBA 6, HBD 1, PSA 65.38, QED 0.61
Compound (SMILES): O=S(=O)(Nc1cccc(-c2nc3cccnc3s2)c1)c1cccs1
InChIKey: VBJJRZFKAFPTCX-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 373.48, ALogP 4.22, HBA 6, HBD 1, PSA 71.95, QED 0.58
Compound (SMILES): CCC(C)(c1nnnn1-c1c(C)cccc1C)N(N=O)c1cccc(C(F)(F)F)c1
InChIKey: OZRQSAIMGIHEHH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 418.42, ALogP 5.11, HBA 6, HBD 0, PSA 76.27, QED 0.41
Compound (SMILES): CC(C)C(NC(=O)C1CCCCC1)C(=O)Nc1ccccn1
InChIKey: QUFNFSUJMWKKEB-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 303.41, ALogP 2.74, HBA 3, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): N#CCCNc1ccc(OCCC#N)cc1
InChIKey: HABBHIXUJBRQCP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 215.26, ALogP 2.3, HBA 4, HBD 1, PSA 68.84, QED 0.74
Compound (SMILES): O=C(CSc1ccc2nnc(CCNC(=O)c3ccc(F)cc3)n2n1)NCC1CCCO1
InChIKey: HJCDTLZGVVQSTF-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 458.52, ALogP 1.62, HBA 8, HBD 2, PSA 110.51, QED 0.47
Compound (SMILES): COc1cc(C(C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccccc2C(C)=O)cc(OC)c1OC
InChIKey: WMORGDCSNCWLRE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 520.58, ALogP 4.95, HBA 7, HBD 1, PSA 107.31, QED 0.38
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(Cc2ccc(COC)o2)CC1
InChIKey: HMDZNMMRZHHLQY-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 439.47, ALogP 4.83, HBA 5, HBD 0, PSA 51.91, QED 0.55
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N(C)Cc3cccc(OC)c3OC)cc2)cc1
InChIKey: PFJLEIVGJLLYHZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 484.57, ALogP 4.18, HBA 6, HBD 1, PSA 94.17, QED 0.46
Compound (SMILES): COc1cccc2cc(-c3cc(=O)oc4cc(C)c(O)cc34)oc12
InChIKey: CSTLCBRZGZFLDQ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 322.32, ALogP 4.23, HBA 5, HBD 1, PSA 72.81, QED 0.56
Compound (SMILES): Cc1nc2cc(NCc3ccc(Cl)cc3)ccc2n1C
InChIKey: OECZVBJQWGUDON-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 285.78, ALogP 4.15, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): O=C(COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1cccs1
InChIKey: IBKABYQEBJBXGZ-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 424.5, ALogP 1.24, HBA 7, HBD 1, PSA 102.01, QED 0.67
Compound (SMILES): CC(C)C(=O)Nc1ccc(N2CCCC2)cc1
InChIKey: OXLUOLIRIUFVTL-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 232.33, ALogP 2.88, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CC1=C(CCN2CCN(C3CCCC3)C(CCO)C2)C(C)(C)CCC1
InChIKey: CPLZIACUIYGDOJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 348.58, ALogP 4.21, HBA 3, HBD 1, PSA 26.71, QED 0.73
Compound (SMILES): O=C1CC(c2cccnc2)c2cc3c(cc2N1)OCO3
InChIKey: XHZXTTLZXWJYCM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 268.27, ALogP 2.28, HBA 4, HBD 1, PSA 60.45, QED 0.86
Compound (SMILES): COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NCCC(C)C)Cc2cccs2)c(O)c1
InChIKey: LLHNTMGCPULCEF-CMDGGOBGSA-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 444.55, ALogP 3.39, HBA 6, HBD 2, PSA 95.94, QED 0.41
Compound (SMILES): Fc1cnc(N2CCN(c3ccccc3)CC2)nc1N1CCN(c2ccccc2)CC1
InChIKey: SODCEZKWQFNCHA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 418.52, ALogP 3.27, HBA 6, HBD 0, PSA 38.74, QED 0.65
Compound (SMILES): CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)c1ccc(OC)cc1
InChIKey: OXBDPSMZJHMRRS-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 470.55, ALogP 3.23, HBA 9, HBD 1, PSA 104.57, QED 0.34
Compound (SMILES): NC(=O)CSc1nnc(COc2cccc3ccccc23)o1
InChIKey: PSJAQUMALPGXCZ-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 315.35, ALogP 2.38, HBA 6, HBD 1, PSA 91.24, QED 0.7
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CCS(=O)(=O)c2cccc3nsnc23)c(C)c1
InChIKey: BFALPRBNGMGJNB-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 432.57, ALogP 3.65, HBA 7, HBD 1, PSA 92.26, QED 0.58
Compound (SMILES): COc1ccc(OC)c(-c2cc(C(=O)NCCCn3ccnc3)no2)c1
InChIKey: LKTZQOVIJJGLLN-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 356.38, ALogP 2.38, HBA 7, HBD 1, PSA 91.41, QED 0.62
Compound (SMILES): O=C(CC1CCCCC1)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)CC1
InChIKey: NLFNWEYWUMEBOV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 486.64, ALogP 4.2, HBA 6, HBD 0, PSA 96.61, QED 0.61
Compound (SMILES): COc1cccc(Oc2ccc(N)cn2)c1
InChIKey: MZXBOWPVJDFSKP-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
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 216.24, ALogP 2.46, HBA 4, HBD 1, PSA 57.37, QED 0.86
Compound (SMILES): COC(=O)c1sc(NC(=O)COc2cccc(C)c2)nc1C
InChIKey: RZXFVLILXHWMDT-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
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 = 25236.6 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.37, ALogP 2.56, HBA 6, HBD 1, PSA 77.52, QED 0.86
Compound (SMILES): CCOc1ncccc1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: GPVBBGPOGTWTGT-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 352.39, ALogP 2.53, HBA 6, HBD 1, PSA 78.15, QED 0.77
Compound (SMILES): CCN(CC)CCNCC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: HSSNXPXNDRGJLJ-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 341.46, ALogP 3.35, HBA 4, HBD 2, PSA 53.6, QED 0.65
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1
InChIKey: GCZARKAOYINDIQ-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 364.37, ALogP 3.1, HBA 4, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): Cc1ccc(C)c(NC(S)=NN=C(S)Nc2ccc(C(C)C)cc2)c1
InChIKey: IHKKRACOXUJHMD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.56, ALogP 5.44, HBA 2, HBD 4, PSA 48.78, QED 0.25
Compound (SMILES): COCCCNC(=O)c1ccc2nc3ccccc3c(=O)n2c1
InChIKey: APRUGSSLGNZMAT-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 311.34, ALogP 1.61, HBA 5, HBD 1, PSA 72.7, QED 0.57
Compound (SMILES): O=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)N1CCN(c2ccccc2)CC1
InChIKey: XCLJMBIULBLFLG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 432.46, ALogP 2.07, HBA 7, HBD 0, PSA 76.26, QED 0.49
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2cc(Cl)c(C)cc2OC)CC1
InChIKey: PHEDXUZRUHNNIZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.87, ALogP 2.62, HBA 5, HBD 0, PSA 72.91, QED 0.74
Compound (SMILES): CC(=O)N(CCC(Cc1ccccc1)c1ccc2c(c1)OCO2)Cc1ccc(Cl)cc1
InChIKey: CRJNHEWSGJAMEN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 435.95, ALogP 5.83, HBA 3, HBD 0, PSA 38.77, QED 0.45
Compound (SMILES): CCOc1ccc2[nH]c3c(N4CCC5(CC4)OCCO5)ncnc3c2c1
InChIKey: BTXUZUNGLZIDHJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.41, ALogP 2.85, HBA 6, HBD 1, PSA 72.5, QED 0.78
Compound (SMILES): CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)C(c3cccs3)C2)c1
InChIKey: KAOAXFYRSNWRTB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 493.61, ALogP 4.19, HBA 6, HBD 1, PSA 95.91, QED 0.53
Compound (SMILES): Cc1cccc(NC2=NC(=O)/C(=C/c3cccnc3)S2)c1C
InChIKey: WRIPNMBMBOXCID-DHDCSXOGSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 309.39, ALogP 3.78, HBA 4, HBD 1, PSA 54.35, QED 0.86
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(N3CCOCC3)o2)N1
InChIKey: HGERUGFZJKAXOY-CLFYSBASSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 263.25, ALogP 0.3, HBA 5, HBD 2, PSA 83.81, QED 0.59
Compound (SMILES): Cc1cccc(Nc2ccccc2)c1
InChIKey: TWPMMLHBHPYSMT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 183.25, ALogP 3.74, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): COC(=O)c1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccco2)c1
InChIKey: PTHKONHNZNJUQT-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 493.52, ALogP 3.22, HBA 7, HBD 2, PSA 131.09, QED 0.44
Compound (SMILES): CCc1cccc(NC(=O)Cc2ccc(OC)c(OC)c2)c1
InChIKey: BHODAEJNLZVESG-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 299.37, ALogP 3.45, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): Br.CCCCCCn1ccc(=N)cc1
InChIKey: LSWPDXUFUPYICY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 178.28, ALogP 2.55, HBA 2, HBD 1, PSA 28.78, QED 0.67
Compound (SMILES): O=S(=O)(NCCc1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: BIVBJZIVLUPCNZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.52, ALogP 1.23, HBA 5, HBD 1, PSA 92.78, QED 0.74
Compound (SMILES): O=C(CN1C(=O)S/C(=C/c2cccnc2)C1=O)N1CCOCC1
InChIKey: AAYLIPLDBNTJAP-XYOKQWHBSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 333.37, ALogP 0.98, HBA 6, HBD 0, PSA 79.81, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc(C)c([N+](=O)[O-])c(Nc3ccc(NC(C)=O)cc3)n2)cc1
InChIKey: WJGRKDJAVLBEJA-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 435.44, ALogP 4.1, HBA 8, HBD 4, PSA 151.18, QED 0.32
Compound (SMILES): COc1ccc(Nc2oc(COc3ccc(OC)cc3)nc2C#N)cc1
InChIKey: SRKAWZRPVROWFZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.36, ALogP 3.89, HBA 7, HBD 1, PSA 89.54, QED 0.69
Compound (SMILES): COc1cccc(-c2nn3c(-c4ccco4)nnc3s2)c1
InChIKey: JUWOQFYIWBXSQO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 298.33, ALogP 3.12, HBA 7, HBD 0, PSA 65.45, QED 0.58
Compound (SMILES): COc1ccccc1C(=O)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1
InChIKey: OEKSTIHDKZPALS-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 393.53, ALogP 3.12, HBA 4, HBD 0, PSA 36.02, QED 0.78
Compound (SMILES): CCN1C(=O)C(O)(C2COC(C)(C)CC2=O)c2cc(Br)ccc21
InChIKey: BSANPMWTBSSPPB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.25, ALogP 2.39, HBA 4, HBD 1, PSA 66.84, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccccc3F)cc2N)cc1
InChIKey: SLPZCZZBLSYHNF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 375.38, ALogP 2.37, HBA 7, HBD 1, PSA 104.28, QED 0.7
Compound (SMILES): O=C1CC(c2ccccc2)n2nc(N3C(=O)CCC3=O)nc2N1
InChIKey: PUFPBOBOSCOBPR-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 311.3, ALogP 0.86, HBA 6, HBD 1, PSA 97.19, QED 0.83
Compound (SMILES): COc1cc(NC(=O)c2csc(N)n2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: UJAVEIIDOSHHHM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.42, ALogP 4.26, HBA 6, HBD 3, PSA 106.34, QED 0.55
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: HSPNFRPPCDJLEM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.48, ALogP 2.37, HBA 4, HBD 2, PSA 95.58, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
InChIKey: AWDOIUFKASVQMP-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 415.4, ALogP 2.24, HBA 8, HBD 1, PSA 120.24, QED 0.42
Compound (SMILES): NC(=O)c1ccc[n+](CC(=O)OCCC23CC4CC(CC(C4)C2)C3)c1.[Cl-]
InChIKey: HPHQGTIZXLNBRT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.45, ALogP 2.22, HBA 3, HBD 1, PSA 73.27, QED 0.64
Compound (SMILES): N#Cc1ccc(NCC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: CCRWMZBKHPYALZ-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 309.32, ALogP 2.38, HBA 5, HBD 2, PSA 83.38, QED 0.91
Compound (SMILES): Oc1nc2ccccc2nc1C(Nc1ccccc1)c1ccccc1
InChIKey: KOKWWRIPTLUQRH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.39, ALogP 4.54, HBA 4, HBD 2, PSA 58.04, QED 0.58
Compound (SMILES): COc1ccc2c(C)cc(SCC(=O)Nc3cc(C(N)=O)cc(C(N)=O)c3)nc2c1
InChIKey: PRXMFACVCAICDG-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 424.48, ALogP 2.48, HBA 6, HBD 3, PSA 137.4, QED 0.5
Compound (SMILES): O=C(CNC(=O)c1ccccc1)NC1(C(=O)NC2CCCC2)CCCCC1
InChIKey: DBVBLQWNPCZEKK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 371.48, ALogP 2.29, HBA 3, HBD 3, PSA 87.3, QED 0.72
Compound (SMILES): Nc1cc(-c2nc3ncccc3o2)ccc1Cl
InChIKey: IQCMETHEMQYUIE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 245.67, ALogP 3.13, HBA 4, HBD 1, PSA 64.94, QED 0.67
Compound (SMILES): CC(Oc1ccccc1)C(=O)N1CCN=C1SCc1ccc(F)cc1
InChIKey: CTIXBCFUIBNGEB-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 358.44, ALogP 3.72, HBA 4, HBD 0, PSA 41.9, QED 0.82
Compound (SMILES): Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)c2ccc3ncccc3c2)C1
InChIKey: DWJQOBKKKZUAMD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 392.89, ALogP 4.93, HBA 3, HBD 0, PSA 50.27, QED 0.59
Compound (SMILES): Fc1ccc(-c2nnc3sc(-c4ccc5c(c4)OCO5)nn23)cc1
InChIKey: YPFBDWSVBVUCQH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.34, ALogP 3.39, HBA 7, HBD 0, PSA 61.54, QED 0.56
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(c1ccccc1)N1CCOCC1
InChIKey: YNJDSNNFLQKMLP-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 324.42, ALogP 3.32, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): COc1cc(Cl)ccc1OCc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)no1
InChIKey: DWADGLQFWXFSAI-IVZQSRNASA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.92, ALogP 4.96, HBA 5, HBD 0, PSA 64.8, QED 0.69
Compound (SMILES): CCOC(=O)COn1c(=O)c(-c2cc3ccccc3o2)[n+]([O-])c2ccccc21
InChIKey: JLAPANRYDFOZFY-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 380.36, ALogP 2.04, HBA 7, HBD 0, PSA 97.61, QED 0.3
Compound (SMILES): CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CC1Sc2ccccc2NC1=O
InChIKey: OXJCJYGIYPYOFK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 471.89, ALogP 4.26, HBA 4, HBD 2, PSA 78.51, QED 0.68
Compound (SMILES): Cc1ccccc1Nc1nc2ccccc2s1
InChIKey: GYIPRXVZIKLZHP-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 240.33, ALogP 4.35, HBA 3, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CCN(CC)CCCNC(=O)c1sc2ncn(CC(=O)Nc3ccc(C)c(Cl)c3)c(=O)c2c1C
InChIKey: HXOSBDHZOOGLNZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 504.06, ALogP 3.83, HBA 7, HBD 2, PSA 96.33, QED 0.41
Compound (SMILES): O=C(NN=C(S)Nc1ccc(F)c(Cl)c1)C1CC1
InChIKey: JSOZEJTVDBMXOY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.75, ALogP 2.62, HBA 2, HBD 3, PSA 53.49, QED 0.35
Compound (SMILES): CN(C)/C=C1\C(=O)N(c2ccc(Cl)cc2)CS1(=O)=O
InChIKey: MEJDJOQCUWSAFX-YRNVUSSQSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.77, ALogP 1.46, HBA 4, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): O=c1cc(-c2ccco2)oc2c1ccc1ccccc12
InChIKey: SRVDFXLDXBTOCR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 262.26, ALogP 4.21, HBA 3, HBD 0, PSA 43.35, QED 0.48