lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(COc2ccsc2C(=O)NN)cc1
InChIKey: BAEINFNZLWOIJX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 262.33, ALogP 2.24, HBA 4, HBD 2, PSA 64.35, QED 0.5
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: XDWJYVHTQKNGQP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 297.38, ALogP 2.04, HBA 4, HBD 0, PSA 63.68, QED 0.8
Compound (SMILES): Cc1ccc(N2CC(c3nc4ccccc4n3C)CC2=O)cc1C
InChIKey: FCQKCVFUEWWNJS-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 319.41, ALogP 3.71, HBA 3, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): COc1ccc(-n2nnnc2SCC(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: QOHZCVYVDQLDFS-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.42, ALogP 2.42, HBA 9, HBD 0, PSA 88.36, QED 0.47
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2ccc(N)cc2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: JNBUUAGCEJIYPH-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 = 100 nM (pChEMBL 7)
Descriptors: MW 458.52, ALogP 3.51, HBA 8, HBD 1, PSA 101.25, QED 0.27
Compound (SMILES): O=C(Nc1ccccc1Oc1ccsc1C(=O)O)c1ccccc1
InChIKey: KHPISZCCUOBIDU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.37, ALogP 4.49, HBA 4, HBD 2, PSA 75.63, QED 0.72
Compound (SMILES): O=C(CSc1nnc2ccc(-c3ccncc3)nn12)N1CCCCC1
InChIKey: JKINWLNVNCAKFS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.44, ALogP 2.29, HBA 7, HBD 0, PSA 76.28, QED 0.67
Compound (SMILES): COc1cccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)o2)c1
InChIKey: OBKRGNXZDMQJIJ-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 355.42, ALogP 3.78, HBA 6, HBD 1, PSA 77.25, QED 0.68
Compound (SMILES): Cc1c(C(=O)Nc2cccnc2Cl)oc2ccccc12
InChIKey: VFCAYNGBDHABTK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 286.72, ALogP 4.04, HBA 3, HBD 1, PSA 55.13, QED 0.72
Compound (SMILES): CCSc1nnc(NC(=O)NCC(F)(F)F)s1
InChIKey: SWDZPUBPAHLDND-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 286.3, ALogP 2.33, HBA 5, HBD 2, PSA 66.91, QED 0.66
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc12
InChIKey: GBPRJHACGOCNBN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 545.64, ALogP 3.27, HBA 8, HBD 1, PSA 115.16, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)C(CCC(=O)N2CCOCC2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: OEAYXISXMUMISV-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 465.59, ALogP 2.52, HBA 6, HBD 0, PSA 97.82, QED 0.62
Compound (SMILES): Cc1ccc(OCc2cc(C(=O)N(C)Cc3cc(C4CC4)[nH]n3)no2)cc1C
InChIKey: RAUFKFKTYVVJCJ-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 380.45, ALogP 3.74, HBA 5, HBD 1, PSA 84.25, QED 0.67
Compound (SMILES): O=C(NNc1cccc(Cl)n1)Nc1ccccc1F
InChIKey: CHRORWUSUCGNSV-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 280.69, ALogP 3.02, HBA 3, HBD 3, PSA 66.05, QED 0.6
Compound (SMILES): Fc1ccc(CN=C(S)Nc2ccc(Cl)cc2)cc1
InChIKey: FMYPUUAXYVLJDH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.78, ALogP 4.38, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): CCOCc1nnc(NC(=O)c2ccco2)s1
InChIKey: ZKVRULACOMHFJB-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 253.28, ALogP 1.92, HBA 6, HBD 1, PSA 77.25, QED 0.88
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2nc[nH]n2)cc1
InChIKey: WTNCCZZQBKUIOB-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 291.34, ALogP 1.49, HBA 5, HBD 3, PSA 99.77, QED 0.72
Compound (SMILES): CCOc1ccc(CNc2ncnc(N)n2)cc1
InChIKey: GPDOWTGVFPWUDF-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 245.29, ALogP 1.46, HBA 6, HBD 2, PSA 85.95, QED 0.83
Compound (SMILES): CC(C)c1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1.Cl
InChIKey: NCGCWBMUURQNEK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.49, ALogP 3.37, HBA 4, HBD 1, PSA 35.94, QED 0.83
Compound (SMILES): O=S(=O)(c1cccs1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: TZANQZLDBSFESJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.92, ALogP 3.46, HBA 5, HBD 0, PSA 53.51, QED 0.68
Compound (SMILES): CC1Sc2ccc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4)CC3)cc2NC1=O
InChIKey: XUCFCJZQMPUSMC-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 459.59, ALogP 2.63, HBA 6, HBD 1, PSA 86.79, QED 0.74
Compound (SMILES): CN(C)c1ccc(/C=C(\C#N)c2ccccn2)cc1
InChIKey: JLKPGLWLONIGGN-SDNWHVSQSA-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 249.32, ALogP 3.21, HBA 3, HBD 0, PSA 39.92, QED 0.78
Compound (SMILES): COc1cc(C(=O)COC(=O)c2cnc(C)cn2)ccc1OC(F)F
InChIKey: GPISZFDAMRYOOB-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 352.29, ALogP 2.43, HBA 7, HBD 0, PSA 87.61, QED 0.56
Compound (SMILES): CCn1c(C(=O)N2CCC(C(=O)NCCCSC3CCCCC3)CC2)cc2sccc21
InChIKey: PIQZRWDDNTVPDX-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 461.7, ALogP 5.15, HBA 5, HBD 1, PSA 54.34, QED 0.55
Compound (SMILES): CCCN1CCN(S(=O)(=O)c2cn(C)nc2C)CC1
InChIKey: YEGSINIBIODSCL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.4, ALogP 0.44, HBA 5, HBD 0, PSA 58.44, QED 0.81
Compound (SMILES): O=C(Nc1cccnc1)c1ccc([N+](=O)[O-])cc1Cl
InChIKey: NIWOTQGVFFLLIK-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 277.67, ALogP 2.9, HBA 4, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NCCc3c[nH]c4ccccc34)c2)c(C)c1
InChIKey: PLWIECACBRRSCT-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 447.56, ALogP 4.56, HBA 3, HBD 3, PSA 91.06, QED 0.39
Compound (SMILES): Oc1nncc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1Cl
InChIKey: PDTNQLUPXVRVEL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 380.88, ALogP 3.75, HBA 5, HBD 1, PSA 52.49, QED 0.75
Compound (SMILES): O=C1/C(=C\c2ccco2)CCC/C1=C\c1ccco1
InChIKey: KWHQMDCQGGHVJP-PJABCKPXSA-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 254.28, ALogP 4.09, HBA 3, HBD 0, PSA 43.35, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2cc(S(=O)(=O)Nc3ccncc3)c(C)cc2C)cc1
InChIKey: JUXUSTVASYATQN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 445.57, ALogP 3.63, HBA 5, HBD 1, PSA 96.44, QED 0.62
Compound (SMILES): Cc1ccc(N=C(S)N(CCN(C)C)Cc2cccs2)c(C)c1
InChIKey: VHTGDWPHWBLKIS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.55, ALogP 4.35, HBA 3, HBD 1, PSA 18.84, QED 0.48
Compound (SMILES): COc1ccc(-c2c[nH]nc2N)cc1
InChIKey: KMQAYHNPVNGXMQ-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 189.22, ALogP 1.67, HBA 3, HBD 2, PSA 63.93, QED 0.75
Compound (SMILES): Cc1c(C(=O)N2CCCC2)oc2c1-c1n[nH]cc1CC2
InChIKey: WLOZQAGIDQYAQF-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 271.32, ALogP 2.31, HBA 3, HBD 1, PSA 62.13, QED 0.87
Compound (SMILES): CCCCCc1ccc(CC(=O)O)cc1
InChIKey: YAAVVJAWWNQMCY-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 206.28, ALogP 3.05, HBA 1, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): O=C(CCNC(=O)c1ccc(Br)o1)NCc1ccccn1
InChIKey: RIFLDPZVUHDPNA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 352.19, ALogP 1.87, HBA 4, HBD 2, PSA 84.23, QED 0.83
Compound (SMILES): CC1=NN(c2nc3ccccc3[nH]2)C(=O)C1Cc1ccccc1
InChIKey: XQRSXNVBOLGUNI-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 304.35, ALogP 3.14, HBA 3, HBD 1, PSA 61.35, QED 0.81
Compound (SMILES): COc1cccc(CNc2ccc3c(c2)CCC3)c1
InChIKey: IGRDWHBHFLHIQF-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 253.34, ALogP 3.8, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(N)c(S(N)(=O)=O)c1
InChIKey: DKPNGWJTAYHSCY-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 265.32, ALogP -1.13, HBA 5, HBD 3, PSA 146.34, QED 0.58
Compound (SMILES): Cc1cc(C)nc(Sc2nc(Nc3ccccc3)nc(Sc3nc(C)cc(C)n3)n2)n1
InChIKey: JRVRJVHZMLXQEJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 448.58, ALogP 4.73, HBA 10, HBD 1, PSA 102.26, QED 0.42
Compound (SMILES): Cc1cccc(Cl)c1N=C(S)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1
InChIKey: PULBWFQOOBETTG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 391.88, ALogP 3.69, HBA 5, HBD 1, PSA 74.87, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(C)nn(-c5ccccc5C)c4s3)CC2)cc1
InChIKey: NMOUFWYMZLBNPJ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 494.64, ALogP 4.16, HBA 6, HBD 0, PSA 75.51, QED 0.43
Compound (SMILES): Cn1cnnc1Sc1ccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIKey: LDPAYQZTFRDLNI-MDWZMJQESA-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 453.51, ALogP 4.5, HBA 9, HBD 1, PSA 124.04, QED 0.32
Compound (SMILES): O=C(OCc1cnc(Cl)s1)c1c(F)cccc1F
InChIKey: ZEUBDCIAHZJXPD-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 289.69, ALogP 3.43, HBA 4, HBD 0, PSA 39.19, QED 0.81
Compound (SMILES): CC(Sc1nnc(Cc2cccs2)n1C1CCCCC1)C(=O)N1CCc2ccccc21
InChIKey: JUPSYJZFEBZUNC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 452.65, ALogP 5.51, HBA 6, HBD 0, PSA 51.02, QED 0.46
Compound (SMILES): CC(C)c1nc(CNC(=O)CC2C(=O)NCCN2Cc2cccc(F)c2F)cs1
InChIKey: YBVIRTANQHUUAY-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 422.5, ALogP 2.55, HBA 5, HBD 2, PSA 74.33, QED 0.72
Compound (SMILES): Cc1cc(C)cc(NC(=O)CN2CCN(c3ncccn3)CC2)c1
InChIKey: TVZREZCLPUVGRK-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 325.42, ALogP 1.85, HBA 5, HBD 1, PSA 61.36, QED 0.93
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(C)on2)cc1
InChIKey: CKONODUUMMUNGA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 246.27, ALogP 2.63, HBA 4, HBD 1, PSA 64.36, QED 0.9
Compound (SMILES): CCN1CCN(CCCOc2ccc(Cl)cc2Br)CC1.O=C(O)C(=O)O
InChIKey: GPGLVWJEHXYIDS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.71, ALogP 3.51, HBA 3, HBD 0, PSA 15.71, QED 0.72
Compound (SMILES): CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1
InChIKey: FRZVNPIKTAAYPL-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 440.53, ALogP 3.7, HBA 8, HBD 1, PSA 95.34, QED 0.4
Compound (SMILES): CC1CC(C)(C)N=C(S)N1CCC(=O)NCCc1ccc(Cl)cc1
InChIKey: HGTWTBFURNLUMB-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 367.95, ALogP 3.55, HBA 3, HBD 2, PSA 44.7, QED 0.76
Compound (SMILES): COc1cc(C(=O)OCC(=O)N2CCCC2)cc(OC)c1OC
InChIKey: BZLXSJBZTLZYTG-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 323.35, ALogP 1.49, HBA 6, HBD 0, PSA 74.3, QED 0.74
Compound (SMILES): CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)C1c1ccccc1
InChIKey: SFIHHWSGLJCCGL-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 379.46, ALogP 3, HBA 5, HBD 1, PSA 73.74, QED 0.71
Compound (SMILES): C=CCNC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
InChIKey: XANYGBRCARJSPL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.49, ALogP 2.15, HBA 5, HBD 2, PSA 104.81, QED 0.61
Compound (SMILES): O=C(c1cccnc1Cl)N(Cc1ccccc1)Cc1ccccc1
InChIKey: JXARSXXVYNGRNX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 336.82, ALogP 4.58, HBA 2, HBD 0, PSA 33.2, QED 0.64
Compound (SMILES): CCOc1cc(/C=C/c2cccc[n+]2C)ccc1O.[I-]
InChIKey: DJOJWIHKHPZGRI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 256.32, ALogP 2.79, HBA 2, HBD 1, PSA 33.34, QED 0.85
Compound (SMILES): COc1ccc(-c2nnc(SC(C)C#N)o2)cc1
InChIKey: WZCMVYAQMLQSQC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 261.31, ALogP 2.75, HBA 6, HBD 0, PSA 71.94, QED 0.79
Compound (SMILES): CCOc1ccccc1NC(=O)CN1C(=O)C(C)SC(C)C1=O
InChIKey: DSXIMSYFRUWQEU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 336.41, ALogP 1.9, HBA 5, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): CCCc1nn(C)c(C(=O)Nc2cccc(Cl)c2)c1Cl
InChIKey: UBBYAVZWRSLHPL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 312.2, ALogP 3.93, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): O=C(COC(=O)C1=COCCO1)Nc1ccccc1
InChIKey: FKKSCLRGPYIBNU-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 263.25, ALogP 1.06, HBA 5, HBD 1, PSA 73.86, QED 0.82
Compound (SMILES): CCCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)Nc1ccccc12
InChIKey: ACHYNZGQYRJFBC-NRFANRHFSA-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 382.42, ALogP 2.43, HBA 6, HBD 2, PSA 107.72, QED 0.61
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(C(=O)c1cccs1)c1ccc2c(c1)OCO2
InChIKey: IFUDVNIYJMUNGV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 480.56, ALogP 5.45, HBA 5, HBD 1, PSA 67.87, QED 0.51
Compound (SMILES): COc1ccc(/C=C/c2nnc(NC(=O)COc3ccc(C)cc3)s2)cc1
InChIKey: GEJSFIUFYRDNEA-KPKJPENVSA-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 381.46, ALogP 4.04, HBA 6, HBD 1, PSA 73.34, QED 0.67
Compound (SMILES): Cc1ccc(Cc2cnc(NC(=O)/C(C#N)=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)s2)cc1
InChIKey: LTCNLKXWBQKMDN-QGOAFFKASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 470.51, ALogP 5.76, HBA 7, HBD 1, PSA 122.06, QED 0.16
Compound (SMILES): COc1nsnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccnc2)cc1
InChIKey: CVXZZNKCWANTLD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 450.53, ALogP 1.87, HBA 9, HBD 3, PSA 135.2, QED 0.48
Compound (SMILES): CCOC(=O)C1C(c2ccc(Cl)cc2)N=C(S)NC1(O)C(F)(F)F
InChIKey: WOPRLQIRUQIUTM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 382.79, ALogP 2.7, HBA 5, HBD 3, PSA 70.92, QED 0.56
Compound (SMILES): CCCCc1ccc(NC(=O)CN2NS(=O)(=O)c3ccccc3C2=O)cc1
InChIKey: JGGOOMHPVFUOMS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.46, ALogP 2.32, HBA 4, HBD 2, PSA 95.58, QED 0.8
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nnc(Nc2ccccc2)s1
InChIKey: FMOKLOIMDVGFMO-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 371.49, ALogP 4.79, HBA 7, HBD 1, PSA 64.11, QED 0.48
Compound (SMILES): Cl.Nc1nc(C2C(=O)CCCC2=O)cs1
InChIKey: WRSMNDWWCPVLKS-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 210.26, ALogP 1.13, HBA 5, HBD 1, PSA 73.05, QED 0.71
Compound (SMILES): Cc1cc(C)c(C#N)c(SCc2nnc(-c3ccccc3)o2)n1
InChIKey: GFBPVKIACSQGSE-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 < 160 nM (pChEMBL 6.796000003814697)
Descriptors: MW 322.39, ALogP 3.91, HBA 6, HBD 0, PSA 75.6, QED 0.68
Compound (SMILES): CSc1nc2ccsc2c(=O)n1-c1cccnc1
InChIKey: LYSXMMFYOGBCOF-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 275.36, ALogP 2.56, HBA 6, HBD 0, PSA 47.78, QED 0.53
Compound (SMILES): O=C(CCl)Nc1nccs1
InChIKey: LSDJRBFOXKCGFY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 176.63, ALogP 1.32, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): CC(c1ccccc1)C(CC(=O)O)C(=O)NC1CCCCC1
InChIKey: YNZKVIRXFSEICD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 303.4, ALogP 3.33, HBA 2, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C/C=C/c1ccccc1
InChIKey: ZRCCDSAAMJJQCI-FLGOTCTISA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.38, ALogP 3.09, HBA 3, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccncc1)n2CCOC
InChIKey: VYIKBIBGZDPIAF-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 343.39, ALogP 1.39, HBA 7, HBD 1, PSA 94.8, QED 0.7
Compound (SMILES): COC(=O)c1cc(NC(=O)c2cccc(F)c2)cc(C(=O)OC)c1
InChIKey: BLCQUUOCKZMHSV-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 331.3, ALogP 2.65, HBA 5, HBD 1, PSA 81.7, QED 0.87
Compound (SMILES): CSc1ncccc1C(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1
InChIKey: LVMGNAQLUPPCEP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 418.54, ALogP 3.31, HBA 6, HBD 2, PSA 100.52, QED 0.73
Compound (SMILES): Cn1cc(CNC(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)cn1
InChIKey: UTZILQMXGWOIJV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 364.38, ALogP 3.22, HBA 5, HBD 1, PSA 72.95, QED 0.59
Compound (SMILES): COc1ccc(N(CC(=O)Nc2cccc(C)c2C)S(=O)(=O)c2c(C)nc(O)nc2O)cc1
InChIKey: NYRIVWFDTWOFPV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 472.52, ALogP 2.66, HBA 8, HBD 3, PSA 141.95, QED 0.48
Compound (SMILES): COc1cc(OC)c(OC)cc1CN1CCN(C(=O)c2cccc3ccccc23)CC1.O=C(O)C(=O)O
InChIKey: OVCATFQBAXDKCL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 420.51, ALogP 3.82, HBA 5, HBD 0, PSA 51.24, QED 0.61
Compound (SMILES): CCN1CCN(C(c2ccccn2)c2c(NC(=O)c3ccccc3)sc(C)c2C)CC1
InChIKey: PMNWGMNJCRIDQV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.61, ALogP 4.74, HBA 5, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): C=C(C)CSc1nc2ccc[nH]c-2n1
InChIKey: YWPUXENWIUUWCM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 205.29, ALogP 2.58, HBA 3, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): COC(=O)/C=C1/N=C(Nc2nc(C)cc(C)n2)N(c2ccc(Cl)cc2)C1=O
InChIKey: UNBZOCBBNUFZOI-NTEUORMPSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 385.81, ALogP 2.62, HBA 7, HBD 1, PSA 96.78, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N(CN2CCCC2=O)c2ccccc2OC)cc1OC
InChIKey: PEGWXSMPPUAIAB-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 384.43, ALogP 2.94, HBA 5, HBD 0, PSA 68.31, QED 0.73
Compound (SMILES): CC1CC(C)CN(C(=O)Cn2c(SCC(=O)N3CCc4ccccc4C3)nc3ccccc32)C1
InChIKey: SASLWVDKRODWMJ-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 476.65, ALogP 4.22, HBA 5, HBD 0, PSA 58.44, QED 0.52
Compound (SMILES): COc1ccc(-c2ccc(OC)c([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)c2)cc1C
InChIKey: MRBLBQQLABEGTE-OFVNPCLDSA-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 467.61, ALogP 6.59, HBA 3, HBD 0, PSA 38.77, QED 0.38
Compound (SMILES): Cc1cc(C(=O)OCC(=O)N2CC(C)CC(C)C2)c(C)o1
InChIKey: MUJPKRMHFLVOCK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.36, ALogP 2.56, HBA 4, HBD 0, PSA 59.75, QED 0.8
Compound (SMILES): Cc1ccc(N=C(S)N2CCCC(c3nc4cc(C)ccc4[nH]3)C2)c(C)c1
InChIKey: VWITXTZJFIPZQI-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 378.55, ALogP 5.29, HBA 2, HBD 2, PSA 44.28, QED 0.36
Compound (SMILES): O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2C2c3ccccc3C=CN21
InChIKey: QHTKIEIVQINSJF-PJEZACDQSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 489.33, ALogP 4.44, HBA 5, HBD 0, PSA 70.83, QED 0.4
Compound (SMILES): c1ccc(-c2cc3nccc(-c4ccccn4)n3n2)cc1
InChIKey: ICAACXCIZNOMIX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 272.31, ALogP 3.46, HBA 4, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): COc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)c2ccc(-n3cnnn3)c(OC)c2)c1
InChIKey: NZQWATWAVUWKFN-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 560.68, ALogP 4.51, HBA 9, HBD 1, PSA 111.47, QED 0.3
Compound (SMILES): COc1ncccc1C(=O)NCC(CC(=O)O)c1ccccc1
InChIKey: NHVPJQAUIKQSOA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 314.34, ALogP 2.08, HBA 4, HBD 2, PSA 88.52, QED 0.82
Compound (SMILES): CCOC(=O)c1sc2ncnc(Nc3cccc(C(=O)O)c3)c2c1C
InChIKey: VEOXARFZSNLUJS-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 357.39, ALogP 3.62, HBA 7, HBD 2, PSA 101.41, QED 0.67