lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCc1nnc2ccc(NCc3ccc(F)cc3)nn12)c1ccccc1
InChIKey: UACNYTBMQARPGT-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 390.42, ALogP 2.85, HBA 6, HBD 2, PSA 84.21, QED 0.51
Compound (SMILES): O=C1N=C(Nc2ccccn2)SC1Cc1ccc(Cl)cc1
InChIKey: FNQSFQDQLXDDNB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 317.8, ALogP 3.39, HBA 4, HBD 1, PSA 54.35, QED 0.94
Compound (SMILES): Cl.Clc1ccccc1CSC1=NCCCN1
InChIKey: IGBYVLPLKYJBGQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 240.76, ALogP 2.92, HBA 3, HBD 1, PSA 24.39, QED 0.86
Compound (SMILES): CC(NC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)c1ccccc1
InChIKey: UVONKHXLLMIBGD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.54, ALogP 4.62, HBA 4, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(=O)oc3ccccc32)cc1
InChIKey: GFWJFUAUJKMTEJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 289.31, ALogP 2.14, HBA 5, HBD 0, PSA 69.28, QED 0.72
Compound (SMILES): COc1ccc2cc3cc(C(=O)Nc4cc(OC)c(OC)c(OC)c4)oc3nc2c1
InChIKey: UZIBVIIPOPOXRA-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 408.41, ALogP 4.27, HBA 7, HBD 1, PSA 92.05, QED 0.51
Compound (SMILES): CCc1cc2c(=O)c(-c3nc(C)cs3)c(CCCC(=O)O)oc2cc1O
InChIKey: CAIIQVGXMXEZRA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 373.43, ALogP 3.9, HBA 6, HBD 2, PSA 100.63, QED 0.68
Compound (SMILES): Cc1cc(C)cc(NC(=O)N2CCC(NC(=O)c3ccccc3C)CC2)c1
InChIKey: WEPMOYQJUSUEGW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 365.48, ALogP 4.04, HBA 2, HBD 2, PSA 61.44, QED 0.86
Compound (SMILES): O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1
InChIKey: NPDXELKJBXATGY-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 394.52, ALogP 3.05, HBA 4, HBD 1, PSA 83.55, QED 0.84
Compound (SMILES): CCN(CC(=O)NCCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1
InChIKey: IZEBNQYWTYVWLB-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 425.35, ALogP 2.82, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): CCOCc1c(C(=O)NC2=C(C(=O)OCC)C(CC)=Nc3ccccc3N2)oc2ccccc12
InChIKey: ALBGZIDOKVEHKC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 461.52, ALogP 5.08, HBA 7, HBD 2, PSA 102.16, QED 0.45
Compound (SMILES): NNC(=O)c1cc(-c2ccc(N)cc2)nc2ccc(Br)cc12
InChIKey: ADOVMKXWNWCKIX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 357.21, ALogP 2.85, HBA 4, HBD 3, PSA 94.03, QED 0.28
Compound (SMILES): Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c1
InChIKey: JPDQZAMQLNEPLW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 423.47, ALogP 2.34, HBA 5, HBD 2, PSA 104.81, QED 0.72
Compound (SMILES): CC1C(c2ccccc2)N(C)C(c2ccccc2)CC1(O)c1ccc(F)cc1
InChIKey: NTQGEZJOMVFLMK-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 375.49, ALogP 5.47, HBA 2, HBD 1, PSA 23.47, QED 0.66
Compound (SMILES): CCOC(=O)C(=O)Nc1nnc(C2CCCCC2)s1
InChIKey: XMYRNOBSKJPAFD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.35, ALogP 2.09, HBA 6, HBD 1, PSA 81.18, QED 0.68
Compound (SMILES): O=C(Oc1cccnc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIKey: BQRXJKBEVIVMOM-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 380.85, ALogP 3.13, HBA 5, HBD 0, PSA 76.57, QED 0.76
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(N)s2)c(C)n1CCc1ccc(F)cc1
InChIKey: COLPEPUIHDKUNM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.51, ALogP 3.9, HBA 7, HBD 1, PSA 73.8, QED 0.49
Compound (SMILES): CCCCCCSc1nsc(NC(C)=O)n1
InChIKey: HJAMEJFVWZULLF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 259.4, ALogP 3.17, HBA 5, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): CCc1nc2ccccc2c(C(=O)OCC(=O)NCc2ccco2)c1C
InChIKey: KJNSYIJUFMQZSM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.39, ALogP 3.17, HBA 5, HBD 1, PSA 81.43, QED 0.69
Compound (SMILES): Cc1nc(Nc2ccccc2C(F)(F)F)sc1C(=O)N(C)C
InChIKey: SRWAWYJYVXLSLJ-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 329.35, ALogP 3.92, HBA 4, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1
InChIKey: WVKMPINZUVLCQA-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 348.42, ALogP 2.13, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): Cl.O=C(NCCCn1ccnc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: BKXBPDYEGUNCRW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 390.51, ALogP 2.27, HBA 5, HBD 1, PSA 84.3, QED 0.74
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: KBERZXIVNFGCHJ-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 391.41, ALogP 1.87, HBA 6, HBD 1, PSA 118.85, QED 0.61
Compound (SMILES): CC(C)NC(=O)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1
InChIKey: SHZKKQCJIMGABE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 354.48, ALogP 3.6, HBA 3, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): CC(=O)c1cccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c1
InChIKey: XARFICXREBOMFV-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.4, ALogP 1.69, HBA 5, HBD 1, PSA 96.44, QED 0.8
Compound (SMILES): O=C(CN1C(=O)NC2(CCCCC2)C1=O)NCc1ccc2c(c1)OCO2
InChIKey: JEZPPBHAFNMHPZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.38, ALogP 1.29, HBA 5, HBD 2, PSA 96.97, QED 0.79
Compound (SMILES): CCOc1ccccc1N(CC(=O)NC1CCCCC1)S(C)(=O)=O
InChIKey: IJTOYCDASYVEEQ-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 354.47, ALogP 2.3, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): CCOC(=O)N1CCN(CC(=O)Nc2nnc(C(F)(F)F)s2)CC1
InChIKey: GLZHUJKQIZWXAU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 367.35, ALogP 1.27, HBA 7, HBD 1, PSA 87.66, QED 0.86
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2Cl)o1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIKey: ICGQHLNPIIAYBO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 400.8, ALogP 4.77, HBA 7, HBD 1, PSA 111.16, QED 0.39
Compound (SMILES): Cn1nc(NC(=O)C(F)(F)F)c2ncc(-c3ccc(Cl)cc3)nc21
InChIKey: UWAQKWINEYOBDJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.71, ALogP 3.18, HBA 5, HBD 1, PSA 72.7, QED 0.77
Compound (SMILES): O=C(NC(=S)Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIKey: YHDRLXIFSCDXAE-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 334.78, ALogP 3.2, HBA 4, HBD 2, PSA 59.59, QED 0.83
Compound (SMILES): CC1Cc2ccccc2N1CC(=O)NC(=O)NCc1ccco1
InChIKey: UTVMHCKGKVDOOL-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 313.36, ALogP 2.06, HBA 4, HBD 2, PSA 74.58, QED 0.91
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(Br)c2ccccc12
InChIKey: GBZVAFHGNJOCMQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.2, ALogP 4.44, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): COC(=O)c1ccccc1CSc1nsc(/C=C/N(C)C)c1C#N
InChIKey: INTYVQYOLVFKDX-CMDGGOBGSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 359.48, ALogP 3.63, HBA 7, HBD 0, PSA 66.22, QED 0.58
Compound (SMILES): S=C(Nc1ccccc1Cl)N1CCCC(c2ccccc2)=N1
InChIKey: IDHGEPCDBZJWTM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.86, ALogP 4.54, HBA 2, HBD 1, PSA 27.63, QED 0.82
Compound (SMILES): CC(C)(C)NC(=O)/C=C/c1cccs1
InChIKey: RYWNUUHZSFKMBH-VOTSOKGWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 209.31, ALogP 2.68, HBA 2, HBD 1, PSA 29.1, QED 0.75
Compound (SMILES): COc1cccc(NC(C)(C)c2nnnn2-c2c(C)cccc2C)c1
InChIKey: QRHWBNDQGIHIGO-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 337.43, ALogP 3.63, HBA 6, HBD 1, PSA 64.86, QED 0.77
Compound (SMILES): CCN(CC)CCCNCC(=O)Nc1ccc2c(c1)CCC2
InChIKey: TVHHNFFWBDXLLH-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 303.45, ALogP 2.44, HBA 3, HBD 2, PSA 44.37, QED 0.69
Compound (SMILES): O=S(=O)(/C(=C/c1ccc(C(F)(F)F)cc1)c1nc2ccccc2[nH]1)c1ccccc1
InChIKey: GFNKOHYICHFZDD-XSFVSMFZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 428.44, ALogP 5.55, HBA 3, HBD 1, PSA 62.82, QED 0.46
Compound (SMILES): CCOC(=O)c1ccc(C(=S)N2CCCC2)cc1
InChIKey: SPRCHGQNEBTYGT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 263.36, ALogP 2.63, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): Cc1nnsc1C(=O)NNS(=O)(=O)c1ccccc1
InChIKey: BEFSAELAHXDBAT-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 = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 298.35, ALogP 0.47, HBA 6, HBD 2, PSA 101.05, QED 0.8
Compound (SMILES): CCC1(C)COC(C)(CC(=O)NNC(=O)Nc2ccccc2)OC1
InChIKey: RCYBBYJIEMAKIH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 335.4, ALogP 2.41, HBA 4, HBD 3, PSA 88.69, QED 0.74
Compound (SMILES): CC(C)(c1ccccc1)c1ccc(OCCn2cnc3ccccc3c2=O)cc1.O=C(O)C(=O)O
InChIKey: YYYDKSZISGDHJO-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 384.48, ALogP 4.8, HBA 4, HBD 0, PSA 44.12, QED 0.48
Compound (SMILES): COc1ccc(CNc2oc(COc3ccccc3Cl)nc2C#N)cc1
InChIKey: HPRUEAGFSKZOOY-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 369.81, ALogP 4.4, HBA 6, HBD 1, PSA 80.31, QED 0.66
Compound (SMILES): CN1CCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)CC1
InChIKey: KBJNMSFZNNKLAR-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 423.44, ALogP 2.22, HBA 8, HBD 1, PSA 69.65, QED 0.8
Compound (SMILES): O=c1c(Cc2ccc(Cl)cc2Cl)c(O)ccn1CC(F)(F)F
InChIKey: UNEGKJOMTTVNJB-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 352.14, ALogP 4.01, HBA 3, HBD 1, PSA 42.23, QED 0.91
Compound (SMILES): CC(=O)C(=NNc1cc2c(cc1[N+](=O)[O-])OCCO2)C(C)=O
InChIKey: OBRCMNLOSQLUQG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.26, ALogP 1.31, HBA 8, HBD 1, PSA 120.13, QED 0.38
Compound (SMILES): CC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NC(=O)NCc2ccco2)C1=O
InChIKey: YPUDDKDDAUETAE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 404.81, ALogP 1.73, HBA 5, HBD 3, PSA 120.75, QED 0.66
Compound (SMILES): CCOc1ncccc1C(=O)OCC(=O)Nc1cc(C)ccc1C
InChIKey: VYIDVPHOMWRATL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 328.37, ALogP 2.89, HBA 5, HBD 1, PSA 77.52, QED 0.83
Compound (SMILES): O=C1COc2ccc(NC(=O)c3ccccc3C(=O)O)cc2N1
InChIKey: LUDTZVVHMSGXIC-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 312.28, ALogP 1.97, HBA 4, HBD 3, PSA 104.73, QED 0.8
Compound (SMILES): C/[N+]([O-])=C1\Cc2ccccc2C1=O
InChIKey: RNLIIFJCSRVMAO-LUAWRHEFSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 175.19, ALogP 1.01, HBA 2, HBD 0, PSA 43.14, QED 0.34
Compound (SMILES): Cn1c2ccc(F)cc2c2ncn(CC3CCCO3)c(=O)c21
InChIKey: DBAIGGCECCWZSG-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 301.32, ALogP 2.21, HBA 5, HBD 0, PSA 49.05, QED 0.73
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@@H]3Cc3ccccc3)N2CCNC(=O)CCC2CCCCC2)cc1
InChIKey: JXSLCOKYDDWWPE-NSOVKSMOSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 502.7, ALogP 4.68, HBA 5, HBD 1, PSA 57.17, QED 0.48
Compound (SMILES): Cc1ccc(Cn2nnc3c(=O)n(CC(=O)OCc4ccccc4)cnc32)cc1
InChIKey: YHNFRCGVGHVJSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.42, ALogP 2.09, HBA 8, HBD 0, PSA 91.9, QED 0.47
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIKey: AEWGPQMCYWKKAB-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 376.43, ALogP 3.81, HBA 5, HBD 0, PSA 89.75, QED 0.58
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)C2COc3ccccc3O2)cc1
InChIKey: HFFQKRMHIPZTMY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.41, ALogP 1.72, HBA 5, HBD 1, PSA 84.94, QED 0.9
Compound (SMILES): O=C1C(Cl)=C(NCC2CCCO2)C(=O)N1c1cccc(Cl)c1Cl
InChIKey: DAKBFZWKWLSTOO-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 375.64, ALogP 3.09, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): Cc1cc(C)nc(N2Cc3ccccc3C2=N)n1
InChIKey: CNIPEVQUYISKFW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 238.29, ALogP 2.44, HBA 3, HBD 1, PSA 52.87, QED 0.83
Compound (SMILES): O=C(CN1CCCC1)N1CCCc2c1c(=O)oc1ccc(OCc3ccccc3)cc21
InChIKey: LDPNMAIEXWXDEO-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 418.49, ALogP 3.75, HBA 5, HBD 0, PSA 62.99, QED 0.59
Compound (SMILES): COc1cc2ccnc(Cc3cccc(OC)c3OC)c2cc1OC.Cl
InChIKey: SUPQCSULECJYRD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 339.39, ALogP 3.86, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): Cc1nc([N+](=O)[O-])cn1CC(O)c1ccc(-c2ccccc2)cc1
InChIKey: YFIDUBCJLAEHEB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 323.35, ALogP 3.5, HBA 5, HBD 1, PSA 81.19, QED 0.58
Compound (SMILES): COCCNC(C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1
InChIKey: HYAYHKSPYUKJLE-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Dose response assay for compounds that inhibit KCNQ2 potassium channels on automated electrophysiological assay II. (Class of assay: confirmatory) 
Measurement: IC50  16067.36 nM (pChEMBL 4.794000148773193)
Descriptors: MW 353.25, ALogP 3.91, HBA 3, HBD 2, PSA 50.36, QED 0.74
Compound (SMILES): O=C1C2CSCN2c2ccc(C(F)(F)F)cc2N1Cc1cccc(F)c1
InChIKey: JOELMWWFAVZBNM-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 382.38, ALogP 4.27, HBA 3, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): Cc1cc(C)cc(NC(=O)Cn2nnc(C(=O)NCc3ccc4c(c3)OCO4)c2N)c1
InChIKey: LBLDMCQURLKTFS-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 422.45, ALogP 1.77, HBA 8, HBD 3, PSA 133.39, QED 0.55
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CCSc2ccccc2)CC1
InChIKey: GGJMPUXEHLQFDO-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 322.43, ALogP 2.47, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): CSc1nnc(-c2ccc(C(F)(F)F)nc2C)o1
InChIKey: AOFNOJJLNOMAHQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 275.26, ALogP 3.18, HBA 5, HBD 0, PSA 51.81, QED 0.79
Compound (SMILES): CCOc1c(C)cc(-c2ncccc2O)cc1C.Cl
InChIKey: KFWZCATWDMWHJF-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 243.31, ALogP 3.47, HBA 3, HBD 1, PSA 42.35, QED 0.9
Compound (SMILES): O=C1NC(c2ccccc2)=C(c2nc3ccccc3s2)C(c2ccc(O)cc2)N1
InChIKey: ITMSJXGZYSYOEK-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 399.48, ALogP 4.92, HBA 4, HBD 3, PSA 74.25, QED 0.46
Compound (SMILES): Cc1ccc2nc(NC(=O)C3CC3C)sc2c1
InChIKey: NOOPXDGQDXMTEO-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 246.34, ALogP 3.2, HBA 3, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): Cn1c(-c2ccc(Br)o2)nc2ccccc21
InChIKey: UANYWSTWMGECJO-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 277.12, ALogP 3.6, HBA 3, HBD 0, PSA 30.96, QED 0.68
Compound (SMILES): CCc1ccc(C(=O)COc2ccc(NC(C)=O)cc2)cc1
InChIKey: LAQPLWYZUIAAHG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 297.35, ALogP 3.47, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCC2=CCCCC2)c(C)c1
InChIKey: UFAKLJMFZHFPSG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 477.63, ALogP 2.47, HBA 5, HBD 2, PSA 104.81, QED 0.46
Compound (SMILES): CSC1=C(C#N)C(c2ccccc2Cl)C2=C(O)c3ccccc3C2=N1
InChIKey: KARUSPCPRQFURZ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 364.86, ALogP 5.31, HBA 4, HBD 1, PSA 56.38, QED 0.79
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=C(\C#N)C(=O)NCc1cccs1
InChIKey: LUPQJUZKCUAPDN-NTUHNPAUSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 358.42, ALogP 3, HBA 6, HBD 1, PSA 80.58, QED 0.61
Compound (SMILES): COc1ccc(C(=O)NC(=S)NCc2ccco2)cc1Br
InChIKey: NSGIPFJZYJOLPL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.24, ALogP 2.86, HBA 4, HBD 2, PSA 63.5, QED 0.81
Compound (SMILES): C#CCNc1nc(C(C)C)nc2c1nnn2Cc1ccccc1F
InChIKey: JAABGOFBHBWHOM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 324.36, ALogP 2.58, HBA 6, HBD 1, PSA 68.52, QED 0.73
Compound (SMILES): COc1ccc(C(=O)c2cc3cccc(OC)c3o2)cc1
InChIKey: HXJYEUDUEZSJHH-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.3, ALogP 3.68, HBA 4, HBD 0, PSA 48.67, QED 0.68
Compound (SMILES): CCc1ccc(NC(=O)CCn2cccc2)cc1
InChIKey: QOMWEOIUCWVMAF-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 242.32, ALogP 3.08, HBA 2, HBD 1, PSA 34.03, QED 0.86
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3cccc(OC)c3)o2)CC1
InChIKey: ZJJZVQBDQXBQST-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 406.46, ALogP 2.14, HBA 8, HBD 0, PSA 98, QED 0.67
Compound (SMILES): COc1cc2c(cc1NC(=S)NC(=O)/C=C/c1ccco1)oc1ccccc12
InChIKey: ZRQAKNFRMWACIU-CMDGGOBGSA-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 392.44, ALogP 4.71, HBA 5, HBD 2, PSA 76.64, QED 0.39
Compound (SMILES): COc1cc(C(C)=O)ccc1OCCCOc1cccc2cccnc12
InChIKey: LZCBZHCXYGWMRF-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 2523.7 nM (pChEMBL 5.599999904632568)
Descriptors: MW 351.4, ALogP 4.29, HBA 5, HBD 0, PSA 57.65, QED 0.45
Compound (SMILES): COc1ccccc1C1CC(c2cccs2)=Nc2ccccc2S1
InChIKey: XMNUWSAFPSHBQQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 351.5, ALogP 6.11, HBA 4, HBD 0, PSA 21.59, QED 0.57
Compound (SMILES): COc1ccc(NC2CCCN(C(=O)CCc3ccncc3)C2)cc1OC
InChIKey: FTHMOWZFNZXWAN-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 369.47, ALogP 3.13, HBA 5, HBD 1, PSA 63.69, QED 0.81
Compound (SMILES): O=C1c2ccsc2SCCN1Cc1ccccc1Cl
InChIKey: GZQJVVWHCKCZHG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 309.84, ALogP 4.15, HBA 3, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): CN(c1ncc(C(F)(F)F)cc1Cl)n1cc(C(N)=O)c2ccccc2c1=O
InChIKey: IPPYTNWGGOIMDZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 396.76, ALogP 3.07, HBA 5, HBD 1, PSA 81.22, QED 0.74
Compound (SMILES): COc1ccccc1C(=O)Nc1nnc(-c2ccccc2)s1
InChIKey: AZADDIKJTKOILS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.37, ALogP 3.47, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCC3=CCCCC3)CC2)cc1
InChIKey: RERJFIWUSXASHD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 461.63, ALogP 3.74, HBA 4, HBD 3, PSA 104.37, QED 0.49
Compound (SMILES): N#CCc1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1
InChIKey: INFKSRLTQWNLNS-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 355.42, ALogP 2.68, HBA 4, HBD 1, PSA 90.27, QED 0.89
Compound (SMILES): CCn1c2c(c3ccc(OC)cc31)CCCC2=O
InChIKey: ILVZKTJIYSKSKT-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 243.31, ALogP 3.19, HBA 3, HBD 0, PSA 31.23, QED 0.81
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccccc1F
InChIKey: ASJRSTRSINEMRB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.36, ALogP 2.91, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): Cc1nc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c(Cl)cc1Cl
InChIKey: SXIUUVRKDKKJDG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 482.4, ALogP 5.95, HBA 6, HBD 1, PSA 80.66, QED 0.34