lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(Cc1cc2ccc(C)cc2nc1O)C(=O)c1cccnc1
InChIKey: OZJPYRGHJOYIMD-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 321.38, ALogP 3.31, HBA 4, HBD 1, PSA 66.32, QED 0.8
Compound (SMILES): Cc1ccccc1OCCCC(=O)Nc1ccc2c(c1)OCO2
InChIKey: AQVMPNDBSWLOCH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 313.35, ALogP 3.52, HBA 4, HBD 1, PSA 56.79, QED 0.83
Compound (SMILES): CCOc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)ccc1Oc1ccc([N+](=O)[O-])cn1
InChIKey: FJCHJGQNZMXHSL-WJDWOHSUSA-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 427.42, ALogP 5.12, HBA 7, HBD 1, PSA 126.96, QED 0.25
Compound (SMILES): C=CCn1c(-c2ccc(C)cc2)nc2ccccc21
InChIKey: CKBNTAMQUSYEBC-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 248.33, ALogP 4.2, HBA 2, HBD 0, PSA 17.82, QED 0.64
Compound (SMILES): CCOc1cccc(C(=O)NC(=S)Nc2ccc3c(c2)OCCO3)c1
InChIKey: AZAMWZKGXJQCBZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 358.42, ALogP 2.98, HBA 5, HBD 2, PSA 68.82, QED 0.82
Compound (SMILES): COCc1cc(C)nc2sc(C(=O)Nc3ccccc3OC)c(N)c12
InChIKey: IUWDIYPWHIDFLT-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 357.44, ALogP 3.59, HBA 6, HBD 2, PSA 86.47, QED 0.73
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)NC1CCCC1
InChIKey: NIHRXBNVDXIXRX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.45, ALogP 1.68, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2)on1)N1CCc2ccccc2C1
InChIKey: GEAVKQDLJVIUKI-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 338.79, ALogP 4.19, HBA 3, HBD 0, PSA 46.34, QED 0.7
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc3c(c2)OCO3)c1C
InChIKey: GMHPWBXNSATUAQ-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 299.33, ALogP 3.05, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): COc1ccc(N2C(=O)NC(NC(=O)c3ccncc3)(C(F)(F)F)C2=O)cc1
InChIKey: LCWFKXRQBGSWNG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 394.31, ALogP 1.83, HBA 5, HBD 2, PSA 100.63, QED 0.77
Compound (SMILES): COc1ccccc1CC1(C)NC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O
InChIKey: IZRUDTFTHPRXRP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 407.47, ALogP 2.13, HBA 4, HBD 1, PSA 78.95, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccccc1Br
InChIKey: CBFNJDIHOINYED-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.29, ALogP 3.26, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): O=S(=O)(NC1c2cccc3cccc(c23)C1N1CCN(CCO)CC1)c1ccccc1
InChIKey: JQAJLVIVGYEBAG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 437.57, ALogP 2.52, HBA 5, HBD 2, PSA 72.88, QED 0.62
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1)N1CCCCC1
InChIKey: ZWFBAHZBLSHMTH-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 422.89, ALogP 3.85, HBA 5, HBD 0, PSA 97.59, QED 0.54
Compound (SMILES): Cc1cc(O)nc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)C2)n1
InChIKey: RTTDHQGWVPUJOV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 394.48, ALogP 1.07, HBA 7, HBD 1, PSA 103.7, QED 0.6
Compound (SMILES): Cc1ccc(C)c2nc(O)c(CCNC(=O)C(C)C)cc12
InChIKey: SDCKVZHFWGXFLM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 286.38, ALogP 2.87, HBA 3, HBD 2, PSA 62.22, QED 0.91
Compound (SMILES): CCOc1ccc2ccccc2c1CNCCN1CCOCC1.Cl
InChIKey: ZPDNCPIDWQNFLM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.43, ALogP 2.66, HBA 4, HBD 1, PSA 33.73, QED 0.8
Compound (SMILES): COCCN=C(S)N1CCC(Cc2ccccc2)CC1
InChIKey: NINMZLMKPQBEIL-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 292.45, ALogP 2.87, HBA 2, HBD 1, PSA 24.83, QED 0.39
Compound (SMILES): O=C(Nc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1)Nc1cccnc1
InChIKey: QTDRDNOQHMFTSZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.4, ALogP 3.04, HBA 4, HBD 2, PSA 91.4, QED 0.64
Compound (SMILES): O=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
InChIKey: YLWXKADRQFEWGM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 251.63, ALogP 3.32, HBA 4, HBD 0, PSA 73.35, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)OCc2ccccc2)cc1
InChIKey: JTSZAMYGJMCTSY-JWGURIENSA-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 371.44, ALogP 4.51, HBA 3, HBD 1, PSA 55.4, QED 0.51
Compound (SMILES): N#C[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2C2c3ccccc3C=CN21
InChIKey: WPODMFNWOAQUAS-JRAZBQLBSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.41, ALogP 2.5, HBA 6, HBD 0, PSA 82.87, QED 0.69
Compound (SMILES): CC1(C)CC2(CC(c3ccccc3)c3ccc(O)cc3O2)N=C(S)N1
InChIKey: REZKDIKSEAMYQF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.48, ALogP 4.06, HBA 4, HBD 3, PSA 53.85, QED 0.68
Compound (SMILES): COc1ccc(N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3CCCc3ccccc3)CC2)cc1
InChIKey: QJUIWMQTUCIQJI-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 488.59, ALogP 2.4, HBA 9, HBD 0, PSA 77.53, QED 0.4
Compound (SMILES): COc1cc(CC(=O)NCc2ccccn2)cc(OC)c1OC
InChIKey: DLJFXQODRQSDAQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 316.36, ALogP 1.97, HBA 5, HBD 1, PSA 69.68, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)COC(=O)COc2ccc(Br)cc2)cc1
InChIKey: FFTSOVQBMQJWOW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 394.22, ALogP 3.02, HBA 5, HBD 1, PSA 73.86, QED 0.73
Compound (SMILES): Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIKey: NURVCEGCALPSSP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 432.35, ALogP 3.91, HBA 4, HBD 2, PSA 99.7, QED 0.6
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)s1
InChIKey: JIBRCHAJBYRFFM-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. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.47, ALogP 3.01, HBA 4, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2ccccc2C)cc1
InChIKey: TVEBQELSYZJMFE-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 284.38, ALogP 3.43, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): Cc1n[nH]c(SCC(=O)Nc2nc3ccccc3s2)n1
InChIKey: LYAKHURRSLMVRK-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 305.39, ALogP 2.45, HBA 6, HBD 2, PSA 83.56, QED 0.72
Compound (SMILES): O=S(=O)(c1cccc(-c2csc(-c3ccccc3)n2)c1)N1CCOCC1
InChIKey: RHZXDVOZXKXIEV-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 386.5, ALogP 3.5, HBA 5, HBD 0, PSA 59.5, QED 0.69
Compound (SMILES): CCCCC(CC)CN1C(=O)/C(=C/c2c[nH]nc2-c2ccccc2)SC1=S
InChIKey: YJSQRVMSMGLJJR-PDGQHHTCSA-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 399.59, ALogP 5.49, HBA 4, HBD 1, PSA 48.99, QED 0.47
Compound (SMILES): CC1CCN(C(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)CC1
InChIKey: JNFPTBYWWSFNTM-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 351.47, ALogP 1.74, HBA 4, HBD 0, PSA 70.58, QED 0.83
Compound (SMILES): COc1cccc(N=C2SC(C(=O)Nc3ccc(F)cc3)CC(=O)N2C)c1
InChIKey: LUKHVYWOHOTHHJ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.44, ALogP 3.42, HBA 5, HBD 1, PSA 71, QED 0.87
Compound (SMILES): CCC(C)C(=O)Nc1ccccc1N1CCN(c2ccc(F)cc2)CC1
InChIKey: RBHLJBAYXIMOJE-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 355.46, ALogP 4.14, HBA 3, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): O=C(NCCCN1CCN(CCCNC(=O)c2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)OCO2
InChIKey: NXCCAYRNFALKBB-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 = 10 nM (pChEMBL 8)
Descriptors: MW 496.56, ALogP 1.7, HBA 8, HBD 2, PSA 101.6, QED 0.48
Compound (SMILES): O=C(CNC(=O)c1ccccc1)OCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1
InChIKey: NHJPHJTYKJWWFE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 465.89, ALogP 3.58, HBA 6, HBD 1, PSA 101.21, QED 0.54
Compound (SMILES): Cc1ccc(/C=C/C(=O)OCC(=O)NCCN2C(=O)CSC2=O)o1
InChIKey: RBPXYSYOGQZANS-SNAWJCMRSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.37, ALogP 0.96, HBA 7, HBD 1, PSA 105.92, QED 0.58
Compound (SMILES): O=C(COC(=O)C1(c2ccc(Cl)cc2)CCCC1)NC1CCS(=O)(=O)C1
InChIKey: YPECOVYLLIDFGK-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 399.9, ALogP 2, HBA 5, HBD 1, PSA 89.54, QED 0.76
Compound (SMILES): O=C(Nc1cccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIKey: CAEZZXGUJOQYRB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 552.46, ALogP 7.75, HBA 6, HBD 2, PSA 97.16, QED 0.14
Compound (SMILES): CC(=O)c1sc(Nc2cccc(C)c2)nc1C
InChIKey: ITWNYYGBHNCFGS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 246.34, ALogP 3.71, HBA 4, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): CCNc1nc(NCC)nc(OCCOC(=O)c2ccccc2)n1
InChIKey: BFDNTEZZMFANIO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 331.38, ALogP 1.97, HBA 8, HBD 2, PSA 98.26, QED 0.53
Compound (SMILES): O=c1ccc2cc3c4c(c2o1)CCCN4CCC3
InChIKey: MZSOXGPKUOAXNY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 241.29, ALogP 2.49, HBA 3, HBD 0, PSA 33.45, QED 0.66
Compound (SMILES): CCOC(=O)CSc1cc(=O)n(C)c2cc(Cl)ccc12
InChIKey: UPYIQSPMXJQISB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.79, ALogP 2.85, HBA 5, HBD 0, PSA 48.3, QED 0.64
Compound (SMILES): O=C(CCCOc1ccc(Cl)cc1)N1CCCCC1
InChIKey: GZCZNGWMCRHVAA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 281.78, ALogP 3.51, HBA 2, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)o1
InChIKey: YNIZYJUJILYEQT-WJDWOHSUSA-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 500.26, ALogP 4.06, HBA 6, HBD 3, PSA 151.78, QED 0.25
Compound (SMILES): CN1C(=O)C(CC(N)=O)N(NC(=O)c2ccc(Cl)cc2)C1=S
InChIKey: UAAOMVLVJWVDCJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.79, ALogP 0.29, HBA 4, HBD 2, PSA 95.74, QED 0.77
Compound (SMILES): CC(Sc1nc(N)cc(O)n1)C(=O)Nc1cccc(Cl)c1
InChIKey: VSMMUFQWUKGEOS-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 324.79, ALogP 2.54, HBA 6, HBD 3, PSA 101.13, QED 0.59
Compound (SMILES): Cc1cc(C)c2nc(NC(=O)C3CC(=O)N(Cc4ccco4)C3)sc2c1
InChIKey: OLSSFBHQMAKZHD-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 369.45, ALogP 3.49, HBA 5, HBD 1, PSA 75.44, QED 0.76
Compound (SMILES): CCC(C)C1NC(=S)N(Cc2ccccc2)C1=O
InChIKey: ZNMSFGHCOVVUQS-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 262.38, ALogP 2.32, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cn1c(S)nnc1-c1sccc1OCc1cccc(C(F)(F)F)c1
InChIKey: JGPSODNQURDKFU-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 371.41, ALogP 4.43, HBA 6, HBD 1, PSA 39.94, QED 0.69
Compound (SMILES): COc1ccc(C(=O)NCC2(c3ccccc3)CCOCC2)cc1[N+](=O)[O-]
InChIKey: GIAZROPJRVOGMF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.41, ALogP 3.08, HBA 5, HBD 1, PSA 90.7, QED 0.62
Compound (SMILES): CCC(Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1cc(C)on1
InChIKey: LXSULZYFVVWBSF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 413.5, ALogP 2.87, HBA 8, HBD 2, PSA 116.04, QED 0.43
Compound (SMILES): CS(=O)(=O)c1cc([N+](=O)[O-])c2no[n+]([O-])c2c1
InChIKey: UCUCHEUQKVFIMZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 259.2, ALogP -0.23, HBA 7, HBD 0, PSA 130.25, QED 0.41
Compound (SMILES): O=C(C1CCC(=O)N(C2CCCC2)C1)N1CCC(Oc2cccc(F)c2)CC1
InChIKey: HGLCIAYEZRMEDB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 388.48, ALogP 3.38, HBA 3, HBD 0, PSA 49.85, QED 0.79
Compound (SMILES): Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCc1ccccc1F
InChIKey: OADDXUYGNPNPJI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.48, ALogP 3.67, HBA 7, HBD 0, PSA 52.71, QED 0.49
Compound (SMILES): CCC(C(=O)NC(C)CCc1ccco1)n1nc(C)n2c(cc3occc32)c1=O
InChIKey: LVPZABFKBVHVAB-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 396.45, ALogP 3.23, HBA 7, HBD 1, PSA 94.68, QED 0.52
Compound (SMILES): COc1cc(OC)c(C(=O)COc2ncnc3ccccc23)c(OC)c1
InChIKey: QSBNDLHXJVWQDY-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 354.36, ALogP 2.92, HBA 7, HBD 0, PSA 79.77, QED 0.6
Compound (SMILES): CN(CC(=O)Nc1sccc1C#N)C1CCCCC1
InChIKey: QCGVLPDIXKNXFL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.39, ALogP 2.82, HBA 4, HBD 1, PSA 56.13, QED 0.92
Compound (SMILES): CCC(=O)c1cc2c(C)cc(=O)oc2c(C)c1OC(=O)C(C)C
InChIKey: MXRISPBFJLYBHA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 316.35, ALogP 3.56, HBA 5, HBD 0, PSA 73.58, QED 0.37
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)CC2)cc1
InChIKey: GKTKIBMGWPZXBO-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 466.54, ALogP 3.61, HBA 6, HBD 0, PSA 75.51, QED 0.42
Compound (SMILES): COc1ccc(CNC(=O)COC(=O)/C=C/c2ccco2)cc1
InChIKey: XQRZDDMUKKGIBN-CMDGGOBGSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.33, ALogP 2.16, HBA 5, HBD 1, PSA 77.77, QED 0.63
Compound (SMILES): COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N(C)c1cccc(C)c1
InChIKey: NSBRNLXTSUQMRF-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 22803 nM (pChEMBL 4.639999866485596)
Descriptors: MW 372.45, ALogP 3.79, HBA 5, HBD 0, PSA 72.64, QED 0.68
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])cc2)s1
InChIKey: FEIRKSUMOBBUMR-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 467.92, ALogP 3.72, HBA 8, HBD 2, PSA 144.19, QED 0.4
Compound (SMILES): O=C(OCC(=O)N(C1CCCCC1)C1CCCCC1)c1ccncc1
InChIKey: YDXGBXNQBNTESX-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. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 344.45, ALogP 3.73, HBA 4, HBD 0, PSA 59.5, QED 0.76
Compound (SMILES): COC(=O)c1sccc1NC(=O)Nc1ccc(C)c(C)c1
InChIKey: CMJJTSFVBZMPSU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 304.37, ALogP 3.8, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): O=C(/C=C/N1CCOCC1)c1coc2ccccc12
InChIKey: AMPGXWQCSNUDAK-AATRIKPKSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 257.29, ALogP 2.46, HBA 4, HBD 0, PSA 42.68, QED 0.63
Compound (SMILES): CCN(CC)c1ccc2c(C)c(Cl)c(=O)oc2c1
InChIKey: VSRUINQASTYMMO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 265.74, ALogP 3.6, HBA 3, HBD 0, PSA 33.45, QED 0.8
Compound (SMILES): CC1CN(CCOCCSc2ccccc2)CC(C)O1.Cl
InChIKey: OJIBEMMWNIVEMY-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 295.45, ALogP 2.9, HBA 4, HBD 0, PSA 21.7, QED 0.57
Compound (SMILES): COc1cccc(CN2CCC(C(=O)N3CCC(C)CC3)CC2)c1.O=C(O)C(=O)O
InChIKey: OZQJVDYSVATJJU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.47, ALogP 3.17, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): Cc1cc(C)n(-c2ncnc3sc4c(c23)CC(C)CC4)n1
InChIKey: KBWWBGZFDVHMLR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.42, ALogP 3.62, HBA 5, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): Cc1ccc2c(CN(C)Cc3ccc(OC(F)F)cc3)cc(=O)oc2c1C
InChIKey: NVYGKUCPKRLAKE-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 373.4, ALogP 4.64, HBA 4, HBD 0, PSA 42.68, QED 0.59
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)c1
InChIKey: XBPGLESTIRJHAD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 418.43, ALogP 2.34, HBA 9, HBD 2, PSA 128.72, QED 0.5
Compound (SMILES): CCOC(=O)C1=NN(c2ccccc2C)C2=NC(C)=C(C(=O)OC)C(c3cccs3)N12
InChIKey: HBZUTJWBBWXFBB-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 438.51, ALogP 3.61, HBA 9, HBD 0, PSA 83.8, QED 0.66
Compound (SMILES): CC(C)Oc1ccc(C(=O)NNC(=O)c2ccccc2C(=O)O)cc1
InChIKey: NMALZKQFHZSNPH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.35, ALogP 2.25, HBA 4, HBD 3, PSA 104.73, QED 0.72
Compound (SMILES): c1ccc(Cn2c(NCc3ccco3)nc3ccccc32)cc1
InChIKey: OECUWHDVQIITIS-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  596 nM (pChEMBL 6.224999904632568)
Descriptors: MW 303.37, ALogP 4.29, HBA 4, HBD 1, PSA 42.99, QED 0.6
Compound (SMILES): Cc1cc(-c2ccccc2)c2c(n1)sc1c(O)cc(O)nc12
InChIKey: RNEJAXWYSZGXSP-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 308.36, ALogP 4.23, HBA 5, HBD 2, PSA 66.24, QED 0.55
Compound (SMILES): CCCCOc1ccc(C(C)(O)CCN2CCOCC2)cc1
InChIKey: CMPQWJBFLCVOLK-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 307.43, ALogP 2.8, HBA 4, HBD 1, PSA 41.93, QED 0.75
Compound (SMILES): Cc1cc(-c2ccccc2)nc(N2CCC(C(=O)NC(C)C)CC2)n1
InChIKey: MQSNFJADBRYUPA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 338.45, ALogP 3.19, HBA 4, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): CCc1cc(-c2[nH]nc(C)c2Oc2ccc(C(C)C)cc2)c(O)cc1O
InChIKey: PULYOCOYJBOTCL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 352.43, ALogP 5.27, HBA 4, HBD 3, PSA 78.37, QED 0.58
Compound (SMILES): CC1C=CCC2C(=O)N(c3ccc(OC(=O)c4ccco4)cc3)C(=O)C12
InChIKey: KZXWXSVXFPELQP-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 351.36, ALogP 3.2, HBA 5, HBD 0, PSA 76.82, QED 0.37
Compound (SMILES): O=C(Nc1cc2c(cc1Cl)OCCO2)c1ccco1
InChIKey: AYZGVHRFKVKFJS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 279.68, ALogP 2.96, HBA 4, HBD 1, PSA 60.7, QED 0.92
Compound (SMILES): CC1CC(C)CN(S(=O)(=O)c2cccc3nonc23)C1
InChIKey: PFVSMBVUZUVGTO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 295.36, ALogP 1.89, HBA 5, HBD 0, PSA 76.3, QED 0.85
Compound (SMILES): COc1cc(C(c2nnnn2C(C)(C)C)N2CCN(C)CC2)cc(OC)c1OC
InChIKey: AZMSAOYRBTXCEU-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 404.52, ALogP 1.79, HBA 9, HBD 0, PSA 77.77, QED 0.72
Compound (SMILES): CCOc1ccc(CCNC(=O)COC(=O)COc2ccc(Br)cc2)cc1OCC
InChIKey: NLDNDOMJZWLPEE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 480.36, ALogP 3.53, HBA 6, HBD 1, PSA 83.09, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)CCc2nc(O)c3ccccc3n2)cc1Cl
InChIKey: SOEWHDQQOYNJFF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 399.83, ALogP 3.41, HBA 6, HBD 2, PSA 101.41, QED 0.62
Compound (SMILES): CC(=O)N1N=C(c2cccs2)CC1c1ccc(C)o1
InChIKey: AHZLSQGVTASYCY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 274.35, ALogP 3.35, HBA 4, HBD 0, PSA 45.81, QED 0.84
Compound (SMILES): CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1OCC
InChIKey: HNFCBKWEWVAGSE-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 486.53, ALogP 2.94, HBA 8, HBD 1, PSA 123.48, QED 0.4
Compound (SMILES): CCOCCCNC(=O)c1cn2c3c(ccc(Cl)c3c1=O)OC(C)C2
InChIKey: YVMAKFUYYHWCNV-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.83, ALogP 2.59, HBA 5, HBD 1, PSA 69.56, QED 0.8