lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(CN2CCCC(N3CCc4ccccc4C3)C2)cc(C)c1O
InChIKey: YDQRXALFMUPQGL-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 350.51, ALogP 4.03, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): CC(=O)Nc1cc2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2oc1=O
InChIKey: FJPBWTZEHBGPSQ-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 372.4, ALogP 2.86, HBA 5, HBD 2, PSA 105.48, QED 0.69
Compound (SMILES): COc1ccc2cc(-c3cc(C(=O)OCC(=O)NC4CCS(=O)(=O)C4)c4ccccc4n3)ccc2c1
InChIKey: FCZNWTSWQWTZQI-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 504.56, ALogP 3.52, HBA 7, HBD 1, PSA 111.66, QED 0.4
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cc(OC)cc(OC)c2)c(C)c1
InChIKey: MCYLLDYDHQBNTN-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 342.44, ALogP 4.11, HBA 4, HBD 1, PSA 50.8, QED 0.82
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: LUWGIZCOBQIIJP-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 489.62, ALogP 5.51, HBA 5, HBD 1, PSA 79.37, QED 0.39
Compound (SMILES): Cc1ccc(C2C3=C(O)CC(C)(C)CC3=Nc3onc(C)c32)cc1
InChIKey: ZSEIMZSMSMFFDI-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 322.41, ALogP 5.14, HBA 4, HBD 1, PSA 58.62, QED 0.79
Compound (SMILES): CCCCP(=O)(CCCC)c1ccccc1C(=O)O
InChIKey: IWRJWPTYLRRNOD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.32, ALogP 3.97, HBA 2, HBD 1, PSA 54.37, QED 0.73
Compound (SMILES): Cc1cc(C)c2sc(N(CCCN(C)C)C(=O)COc3ccc(Cl)cc3)nc2c1.Cl
InChIKey: KJQOSEIXZNQGHY-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 431.99, ALogP 4.93, HBA 5, HBD 0, PSA 45.67, QED 0.51
Compound (SMILES): Cc1ccc(-c2c(NCCc3ccccc3)c(=O)c2=O)cc1
InChIKey: ZDAMMRIMCGCINW-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 9664 nM (pChEMBL 5.010000228881836)
Descriptors: MW 291.35, ALogP 2.91, HBA 3, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)Nc3ccc(C(N)=O)cc3)cccc2c1=O
InChIKey: ARURKVJASVGHDI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 456.45, ALogP 3.66, HBA 6, HBD 2, PSA 128.7, QED 0.43
Compound (SMILES): CC(=O)N(CCN1CCOCC1)Cc1cc2cc3c(cc2nc1Cl)OCO3
InChIKey: IALXBJRZUVFOKD-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 391.86, ALogP 2.3, HBA 6, HBD 0, PSA 64.13, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)O/N=C(\N)Cc2ccc([N+](=O)[O-])cc2)c(Cl)c1
InChIKey: IUHWGWXSXUCYMP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 347.76, ALogP 3.23, HBA 5, HBD 1, PSA 107.82, QED 0.29
Compound (SMILES): CCN(CCO)c1ccc(N=Nc2cc(C)[nH]n2)cc1
InChIKey: ZHDWXPJAMSZVEX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 273.34, ALogP 2.95, HBA 5, HBD 2, PSA 76.87, QED 0.79
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)N4CCN(c5ccccc5F)CC4)cc32)c1
InChIKey: ZXUHZFFVAWVGKE-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 583.69, ALogP 5.4, HBA 5, HBD 0, PSA 78, QED 0.32
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(OCCN2CCC(Cc3ccccc3)CC2)c1.O=C(O)C(=O)O
InChIKey: IBURBHRLTNZRGK-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 354.45, ALogP 4.24, HBA 4, HBD 0, PSA 55.61, QED 0.55
Compound (SMILES): COc1cccc(N2C(=O)c3ccncc3C2=O)c1
InChIKey: INVLJNCSJQLYGT-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 254.25, ALogP 1.89, HBA 4, HBD 0, PSA 59.5, QED 0.77
Compound (SMILES): Cc1ccc2nc(O)c(CN(Cc3nnnn3Cc3ccccc3)C3CCCC3)cc2c1
InChIKey: WIKFPJAULQHKJN-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 428.54, ALogP 4.23, HBA 7, HBD 1, PSA 79.96, QED 0.47
Compound (SMILES): O=C(Nc1cccc(-c2cn3ccccc3n2)c1)c1cccs1
InChIKey: XQIJAQCPQZJREU-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 319.39, ALogP 4.32, HBA 4, HBD 1, PSA 46.4, QED 0.61
Compound (SMILES): COC(=O)c1cc(S(=O)(=O)NCCc2ccccc2)c[nH]1
InChIKey: BEYQYDJJYFDALV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 308.36, ALogP 1.32, HBA 4, HBD 2, PSA 88.26, QED 0.79
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Cn1ccnc1
InChIKey: UJVHCIXNLMVXFA-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 259.27, ALogP 1.31, HBA 5, HBD 1, PSA 73.22, QED 0.84
Compound (SMILES): COc1ccc2nc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)sc2c1
InChIKey: RBABSLPINLFZPM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 385.45, ALogP 3.39, HBA 6, HBD 1, PSA 84.67, QED 0.74
Compound (SMILES): Cc1cc(C)nc(SC2CCCCC2NS(=O)(=O)c2ccccc2)n1
InChIKey: WSSVQWSOOBVJAU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 377.54, ALogP 3.48, HBA 5, HBD 1, PSA 71.95, QED 0.81
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccc3[nH]cnc3c2)nc1C
InChIKey: ZPNHAQUPNYGNHA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 330.37, ALogP 2.76, HBA 6, HBD 2, PSA 96.97, QED 0.72
Compound (SMILES): O=C(CCc1ccccc1)NC(NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl
InChIKey: PDUPKVSKSQTZSB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 465.23, ALogP 5.07, HBA 2, HBD 3, PSA 53.16, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: ZLBJQKXSLZFZSC-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. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 255.34, ALogP 1.87, HBA 3, HBD 0, PSA 46.61, QED 0.83
Compound (SMILES): CC(C)N1CCN(Cc2ccc(-c3ccccc3Cl)o2)CC1CCO
InChIKey: CLDRRULDXOBKNW-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 362.9, ALogP 3.88, HBA 4, HBD 1, PSA 39.85, QED 0.85
Compound (SMILES): CC(C)(C)NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1
InChIKey: TXEQVWMCJGYPLC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.48, ALogP 3.21, HBA 5, HBD 1, PSA 59.81, QED 0.82
Compound (SMILES): CC(=O)OCC1OC(OCc2cn(C[C@H]3CC[C@H](Cn4cc(COC5OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C5OC(C)=O)nn4)O3)nn2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIKey: AWAUYNKXAJCTQZ-QQETZSBMSA-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 954.89, ALogP -0.68, HBA 27, HBD 0, PSA 317.97, QED 0.12
Compound (SMILES): CCN(CC)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIKey: ALYSKDYNDIPKPO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 352.38, ALogP 2.34, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): CCCc1c(C(=O)Nc2ccc(OC)cc2)cnn1-c1ccccc1
InChIKey: PNQBEGBOKQICRP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.41, ALogP 4.09, HBA 4, HBD 1, PSA 56.15, QED 0.74
Compound (SMILES): O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1Cc1ccco1
InChIKey: PAHGYLYQPYZBJN-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 343.41, ALogP 2.54, HBA 6, HBD 1, PSA 63.4, QED 0.74
Compound (SMILES): Cn1ncc2c(Nc3ccc(Cl)c(Cl)c3)ncnc21
InChIKey: DGSKIFKYZSHXAV-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4822 nM (pChEMBL 5.320000171661377)
Descriptors: MW 294.15, ALogP 3.41, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): Clc1ccc(-c2nc(NCCN3CCOCC3)c3ccccc3n2)cc1
InChIKey: ZKLIZFZMABEAFN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 368.87, ALogP 3.69, HBA 5, HBD 1, PSA 50.28, QED 0.74
Compound (SMILES): Cc1nc2cc(-c3ccc(Cl)cc3)nn2c(C)c1CCC(=O)NCc1ccco1
InChIKey: SKSZZUPWOBUGPC-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 408.89, ALogP 4.51, HBA 5, HBD 1, PSA 72.43, QED 0.51
Compound (SMILES): Cc1ccccc1N(Cc1nnc2n1CCCCC2)C(=O)Nc1ccccc1
InChIKey: FGFDOGNADXENRP-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 375.48, ALogP 4.55, HBA 4, HBD 1, PSA 63.05, QED 0.73
Compound (SMILES): Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)c1cc(Cl)ccc1Cl
InChIKey: KMDFDAVEICBYMR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.26, ALogP 5.43, HBA 4, HBD 1, PSA 59.81, QED 0.49
Compound (SMILES): Cc1ccc2cc(C(c3nnnn3C3CCCC3)N3CCN(c4ccccc4)CC3)c(O)nc2c1
InChIKey: ADHPEXKPDZDCGO-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 469.59, ALogP 4.26, HBA 8, HBD 1, PSA 83.2, QED 0.47
Compound (SMILES): CCc1cccc(NS(=O)(=O)c2cc(-c3cnc(C)o3)ccc2OC)c1
InChIKey: INHPPDKPRLUPEU-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 372.45, ALogP 4.02, HBA 5, HBD 1, PSA 81.43, QED 0.71
Compound (SMILES): CC(NC(c1ccccc1)c1ccccc1)C(=O)N1CCCc2ccccc21
InChIKey: WELKZOGJWUTYHD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.5, ALogP 4.73, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C(NCc1cn2ccccc2n1)c1ccc(Br)o1
InChIKey: JQPUFUMRIJGKOB-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 320.15, ALogP 2.62, HBA 4, HBD 1, PSA 59.54, QED 0.81
Compound (SMILES): CC(C)C(NC(=O)C(c1ccccc1)c1ccccc1)c1nc2ccccc2[nH]1
InChIKey: YVVRSOBPXJVQJM-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 383.5, ALogP 5.21, HBA 2, HBD 2, PSA 57.78, QED 0.48
Compound (SMILES): COc1ccc(N(CC(=O)O)S(C)(=O)=O)cc1OC
InChIKey: FJWTZYYUIYSFDV-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 289.31, ALogP 0.55, HBA 5, HBD 1, PSA 93.14, QED 0.82
Compound (SMILES): CC(=O)Nc1cccc(-c2cn3cccnc3n2)c1
InChIKey: ZEWVNCDQFOLJPG-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 252.28, ALogP 2.35, HBA 4, HBD 1, PSA 59.29, QED 0.76
Compound (SMILES): CN(C)C(=O)c1ccc(COc2ccccc2Br)o1
InChIKey: IAYBPCGINKFSHW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.17, ALogP 3.32, HBA 3, HBD 0, PSA 42.68, QED 0.87
Compound (SMILES): O=C(NCC(c1cccs1)S(=O)(=O)c1cccs1)c1ccccc1F
InChIKey: SVCGGVBVTNQTEH-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 395.5, ALogP 3.89, HBA 5, HBD 1, PSA 63.24, QED 0.69
Compound (SMILES): O=C(CCSc1ccccc1)NCCSCc1ccccc1
InChIKey: FKCWTZSUPWAYJU-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 331.51, ALogP 4.22, HBA 3, HBD 1, PSA 29.1, QED 0.55
Compound (SMILES): CN1C(=O)C(=CNCC2CCNCC2)C(=O)N(C)C1=O
InChIKey: IAHWDMXDFMQYHH-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 280.33, ALogP -0.49, HBA 5, HBD 2, PSA 81.75, QED 0.54
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)C1CCCN(S(=O)(=O)Cc2ccccc2)C1
InChIKey: ZCZBVDCQHJOOIV-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 402.47, ALogP 2.6, HBA 5, HBD 1, PSA 84.94, QED 0.83
Compound (SMILES): CC(=O)N1CCCN(Cc2cn(-c3ccc(C)cc3)nc2-c2cccc(C)c2)CC1
InChIKey: PGDWQIMTUBQJTL-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 402.54, ALogP 4.21, HBA 4, HBD 0, PSA 41.37, QED 0.66
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cccc(-n2cccc2)c1
InChIKey: UFOLDXAYDLUDGC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.45, ALogP 3.8, HBA 3, HBD 1, PSA 54.34, QED 0.75
Compound (SMILES): COc1ccccc1CN1CCN(S(=O)(=O)c2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: PBKLYTULEBLHFT-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 346.45, ALogP 2.2, HBA 4, HBD 0, PSA 49.85, QED 0.83
Compound (SMILES): CC1=C(C(=O)N2CCOCC2)C(c2ccc(-c3ccccc3)cc2)NC(S)=N1
InChIKey: OQWMYBQWKOKMDW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.51, ALogP 3.42, HBA 4, HBD 2, PSA 53.93, QED 0.79
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)OC(C)C(=O)NC3CCCC3)ccc12
InChIKey: UTCRHRWZGOWGJF-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 373.41, ALogP 2.47, HBA 6, HBD 1, PSA 94.84, QED 0.62
Compound (SMILES): CC1=C(C(=O)Nc2cccc(C(=O)NCc3ccccc3C)c2)SCCO1
InChIKey: JBIQENPOVHETQE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 382.49, ALogP 3.86, HBA 4, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): CC(OC(=O)c1ccccc1O)C(=O)Nc1cccc(Cl)c1
InChIKey: QRZMRAYWOMVOEQ-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 319.74, ALogP 3.23, HBA 4, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): CCc1ccccc1-n1c(SCC(=O)Nc2ccc(C)cc2)nc2[nH]nc(C)c2c1=N
InChIKey: LGKCIHUKOLIJFK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 432.55, ALogP 4.14, HBA 6, HBD 3, PSA 99.45, QED 0.31
Compound (SMILES): CCCc1cc2c(cc1NC(=O)c1ccc(C)cc1)OCO2
InChIKey: RQZOLORUQSWUBE-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 3.93, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): N#C/C(=C(/O)c1ccc(S(=O)(=O)N(CCCl)CCCl)cc1)c1nc2ccccc2[nH]1
InChIKey: RPDHUWLJRMPJDV-MNDPQUGUSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 465.36, ALogP 3.98, HBA 5, HBD 2, PSA 110.08, QED 0.3
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCn4cc([N+](=O)[O-])nc4C)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: PHZWYNNINWLPGC-BZZCMJIQSA-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 680.76, ALogP 4.41, HBA 10, HBD 0, PSA 142.04, QED 0.14
Compound (SMILES): CCCCN(CCCC)c1nc2ccccc2nc1NS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: CYNABGJOKTZYBA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 469.61, ALogP 4.8, HBA 6, HBD 2, PSA 104.29, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)NCCC2=CCCCC2)cc1
InChIKey: SYHDSRLFMYEGFJ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 335.47, ALogP 3.17, HBA 3, HBD 1, PSA 63.24, QED 0.78
Compound (SMILES): Cc1cc(OCC(=O)OC(C)C)c2c3c(c(=O)oc2c1)CCCC3
InChIKey: BEDXARYXRBYZRP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.38, ALogP 3.31, HBA 5, HBD 0, PSA 65.74, QED 0.64
Compound (SMILES): CCc1nc2ccccc2c(C(=O)OC2CCCCC2=O)c1C
InChIKey: MDTABBQVXSTQCG-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 311.38, ALogP 3.77, HBA 4, HBD 0, PSA 56.26, QED 0.81
Compound (SMILES): O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc(C(F)(F)F)cc1
InChIKey: FZVUSJSPKNDENQ-AWEZNQCLSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.3, ALogP 2.84, HBA 3, HBD 3, PSA 86.63, QED 0.77
Compound (SMILES): CC(C)Cn1nc(NC(=O)c2ccco2)c2cc3ccccc3nc21
InChIKey: JGBDZNPMGVLDLF-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 334.38, ALogP 4.09, HBA 5, HBD 1, PSA 72.95, QED 0.61
Compound (SMILES): Cc1ccc(NC(=N)Nc2nc(O)cc(CSc3ccc(C)cc3)n2)cc1
InChIKey: BKMHJEIFWUNNEE-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 379.49, ALogP 4.55, HBA 5, HBD 4, PSA 93.92, QED 0.3
Compound (SMILES): CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1c[nH]c2ccccc12
InChIKey: UUWUVZMPUMHAQP-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 403.51, ALogP 4.13, HBA 5, HBD 1, PSA 66.81, QED 0.51
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1
InChIKey: FMDKYQYDEWKRAG-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 431.52, ALogP 4.46, HBA 7, HBD 1, PSA 81.93, QED 0.41
Compound (SMILES): CCCCn1c(N)c(N(CC)C(=O)c2cccc(F)c2)c(=O)[nH]c1=O
InChIKey: HXCBSFMULSOCMU-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 = 398107.2 nM (pChEMBL 3.4000000953674316)
Descriptors: MW 348.38, ALogP 1.72, HBA 5, HBD 2, PSA 101.19, QED 0.83
Compound (SMILES): NN=C(S)Nc1c(F)cc(F)cc1Br
InChIKey: KMAHHJKDTDOPDU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 282.11, ALogP 2.3, HBA 2, HBD 3, PSA 50.41, QED 0.24
Compound (SMILES): O=C1CC(C(=O)N2CCc3ccccc32)CN1c1cccc(C(F)(F)F)c1
InChIKey: RMIOBFYVECMCHN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 374.36, ALogP 3.65, HBA 2, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)c2csc3c2CCC(C)C3)cc1S(=O)(=O)N1CCCCC1
InChIKey: RNLLWNQGDARIPE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 490.65, ALogP 4.15, HBA 6, HBD 1, PSA 92.78, QED 0.61
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cccn(Cc2cccc([N+](=O)[O-])c2)c1=O
InChIKey: GXBPNVDDWJSITL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.36, ALogP 2.79, HBA 7, HBD 1, PSA 112.7, QED 0.53
Compound (SMILES): Brc1cccc(C2Nc3cccc4cccc(c34)N2)c1
InChIKey: XJCHTIZCYSTVTG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.21, ALogP 5.14, HBA 2, HBD 2, PSA 24.06, QED 0.65
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2CCCc1ccccc1
InChIKey: OQIFEGYZIUMSEZ-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 458.57, ALogP 2.38, HBA 7, HBD 1, PSA 79.16, QED 0.46
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)cc1
InChIKey: ZWIBXYWEEMTPNA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 359.39, ALogP 4.54, HBA 5, HBD 1, PSA 77.25, QED 0.57
Compound (SMILES): O=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])NC(=O)NC1CCCC1
InChIKey: HMSCKFRFRUNXMG-MDZDMXLPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.35, ALogP 1.92, HBA 6, HBD 2, PSA 127.64, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nncs1
InChIKey: GZJYJVZORKKCLX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.5, ALogP 1.53, HBA 8, HBD 1, PSA 101.49, QED 0.72
Compound (SMILES): COc1cccc(N2CCN(c3ncccn3)CC2)c1
InChIKey: RLWIDVQWKHKMON-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 270.34, ALogP 1.81, HBA 5, HBD 0, PSA 41.49, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2)cc1
InChIKey: SIIASTIMVKRMRA-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 329.36, ALogP 4.45, HBA 4, HBD 1, PSA 68.02, QED 0.6
Compound (SMILES): CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCc1ccc(Cl)c(Cl)c1
InChIKey: VJWSISDAWIVWJC-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 446.37, ALogP 4.6, HBA 8, HBD 0, PSA 74.31, QED 0.39
Compound (SMILES): CC(=O)Nc1cccc(C(=O)OCC(=O)c2ccccc2Cl)c1
InChIKey: BXBOJSOQMGHPHX-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 331.76, ALogP 3.34, HBA 4, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): CCCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: MFIQGXGVTRRDDM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.5, ALogP 1.36, HBA 10, HBD 1, PSA 117.22, QED 0.43
Compound (SMILES): COc1ccc(C(=O)N2CC(=O)Nc3ccc(Br)cc3C2c2ccc(F)cc2)cc1OC
InChIKey: URFQIFICMOMSTA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 499.34, ALogP 4.79, HBA 4, HBD 1, PSA 67.87, QED 0.56
Compound (SMILES): O=C(c1ccc2ccccc2c1)N1CCN(c2ccccn2)CC1
InChIKey: XECPOVMFIXGMON-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 317.39, ALogP 3.2, HBA 3, HBD 0, PSA 36.44, QED 0.73
Compound (SMILES): Cn1nc(-c2ccccc2)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1Cl
InChIKey: IYWUWUDVXHWZBO-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 379.77, ALogP 5.01, HBA 3, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): O=C(CCn1c(=O)oc2ccccc21)Nc1cccc(Cl)c1
InChIKey: CUHKZJOITINJHA-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 316.74, ALogP 3.28, HBA 4, HBD 1, PSA 64.24, QED 0.8