lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23
InChIKey: SOODLZHDDSGRKL-FOOXYVKASA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 353.42, ALogP 0.24, HBA 7, HBD 2, PSA 96.3, QED 0.51
Compound (SMILES): CC1CC(C)(C)N=C(S)N1CCC(=O)N1CCN(Cc2ccccc2)CC1
InChIKey: LLZFPXYQEGYODU-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 388.58, ALogP 2.88, HBA 4, HBD 1, PSA 39.15, QED 0.79
Compound (SMILES): C=CC1=C2C=C(C3CC3)N(CCCN(CC)CC)C=C2C(=O)C(C)(OC(=O)c2ccco2)C1=O
InChIKey: ZLWVBAJEICKZRL-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 464.56, ALogP 4.05, HBA 7, HBD 0, PSA 80.06, QED 0.38
Compound (SMILES): COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)CC2CCOCC2)cc1OC
InChIKey: GEKHIACNMSYPHN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 419.52, ALogP 1.28, HBA 6, HBD 1, PSA 80.34, QED 0.68
Compound (SMILES): CC1CCC2(CC1)NC(=O)N(Cc1cccc(C(F)(F)F)c1)C2=O
InChIKey: CXPDTQJAEKNCPU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 340.35, ALogP 3.71, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): Cc1ccc(COCCN2CCN(S(=O)(=O)c3ccc(C)cc3)CCC2=O)cc1
InChIKey: KDFQCZSWXZUAOF-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 416.54, ALogP 2.74, HBA 4, HBD 0, PSA 66.92, QED 0.65
Compound (SMILES): CCOc1ccccc1CN1CCN(S(=O)(=O)CC)CC1.O=C(O)C(=O)O
InChIKey: RCKUETKEISSRPL-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 312.44, ALogP 1.55, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): Cc1nnc(SCC(=O)Nc2ncc3c(n2)CCCC3=O)s1
InChIKey: GZLAVLBWDQTQTG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 335.41, ALogP 1.89, HBA 8, HBD 1, PSA 97.73, QED 0.85
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N\C(=O)c1ccccc1Br
InChIKey: BEZFNUULOGUDFV-FAJYDZGRSA-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 547.37, ALogP 3.97, HBA 8, HBD 0, PSA 108.17, QED 0.24
Compound (SMILES): O=C(O)c1ccccc1NCc1ccncc1
InChIKey: UPPNJZSFIIFBPQ-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 228.25, ALogP 2.39, HBA 3, HBD 2, PSA 62.22, QED 0.84
Compound (SMILES): CCN(CC)C(=O)CN(c1cc2c(cc1OC)oc1ccccc12)S(=O)(=O)c1ccc(C)cc1
InChIKey: GNFLASLLRHZJQH-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 480.59, ALogP 4.97, HBA 5, HBD 0, PSA 80.06, QED 0.36
Compound (SMILES): Brc1ccccc1OCCN1CCOCC1.O=C(O)C(=O)O
InChIKey: FFXPNNRUFUZEAF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 286.17, ALogP 2.16, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): Cn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccccc1F
InChIKey: OFEBSHMFGIBWMV-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 362.45, ALogP 3.34, HBA 6, HBD 1, PSA 59.81, QED 0.68
Compound (SMILES): C/C(NNC(=O)c1ccccc1)=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: FRRCXZLVHYOEJT-DTQAZKPQSA-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 378.39, ALogP 1.47, HBA 5, HBD 3, PSA 107.61, QED 0.41
Compound (SMILES): O=C(CSc1nnnn1-c1ccc2c(c1)CCC2)Nc1ccc2c(c1)OCCO2
InChIKey: CQHKRHILXHUJAN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 409.47, ALogP 2.65, HBA 8, HBD 1, PSA 91.16, QED 0.65
Compound (SMILES): CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2s1
InChIKey: MXIITMJIELJMGU-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 330.46, ALogP 2.04, HBA 6, HBD 0, PSA 59.5, QED 0.81
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1cc(NC(=O)COc2ccccc2C)cc(C(=O)O)c1
InChIKey: JWGHLEAZSMJKCU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 448.48, ALogP 4.04, HBA 5, HBD 3, PSA 113.96, QED 0.46
Compound (SMILES): OC1/C(=C/c2ccc(F)cc2)N2CCC1CC2
InChIKey: HSEHKBPZCDLUHZ-LCYFTJDESA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 233.29, ALogP 2.25, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CCOc1ccccc1N1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC)CC1
InChIKey: HFXCPHGCEJCQFE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 431.5, ALogP 3.14, HBA 8, HBD 0, PSA 91.58, QED 0.55
Compound (SMILES): Cc1cccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)c1C
InChIKey: UJBJZBAFOVUYAO-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 = 177827.9 nM (pChEMBL 3.75)
Descriptors: MW 308.38, ALogP 3.3, HBA 2, HBD 1, PSA 49.41, QED 0.95
Compound (SMILES): CCOc1ccc(C2NC(S)=NC3=C2CCc2ccccc23)cc1
InChIKey: PPFNPANBWYSGCR-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 336.46, ALogP 4.37, HBA 3, HBD 2, PSA 33.62, QED 0.82
Compound (SMILES): COC(=O)CCCCCc1ccc(C(C)=O)s1
InChIKey: BOLWUUQIBROZDD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 254.35, ALogP 3.23, HBA 4, HBD 0, PSA 43.37, QED 0.43
Compound (SMILES): O=C(NCCc1ccccc1F)C1CCC(=O)N(CCCN2CCCC2=O)C1
InChIKey: JPMNBTQZGHEXQD-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 389.47, ALogP 1.74, HBA 3, HBD 1, PSA 69.72, QED 0.74
Compound (SMILES): CC1(C)CC(=O)C(C(c2ccco2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1
InChIKey: SWLGCMRBMORPCT-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 358.43, ALogP 3.51, HBA 5, HBD 0, PSA 81.42, QED 0.77
Compound (SMILES): Cc1cccn2cc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc12
InChIKey: QGHGDBYUVUFFCW-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 357.44, ALogP 2.33, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1(C)c2cccc[n+]2CC(=O)N1Cc1cccs1.[I-]
InChIKey: OIQVRGJCPRWFNE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 406.53, ALogP 3.55, HBA 3, HBD 1, PSA 53.29, QED 0.67
Compound (SMILES): CC(O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1
InChIKey: ZARUYEPTEWJLFB-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 406.46, ALogP 0.34, HBA 9, HBD 3, PSA 122.37, QED 0.46
Compound (SMILES): CC(C)c1nnc(SCC(=O)NCCC2=CCCCC2)n1N
InChIKey: IULMBDJZTBAWQT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 323.47, ALogP 2.21, HBA 6, HBD 2, PSA 85.83, QED 0.46
Compound (SMILES): COc1ccc(C(=N)NOC(=O)Cc2ccccc2)cc1
InChIKey: SBPPSIQHCKRXSP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.31, ALogP 2.31, HBA 4, HBD 2, PSA 71.41, QED 0.51
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCCCCN2C(=O)c3ccccc3C2=O)c1C
InChIKey: ACXDWKIWTSDHPD-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 382.42, ALogP 3.07, HBA 5, HBD 1, PSA 96.54, QED 0.34
Compound (SMILES): CC(C)CC(=O)Nc1ccc(OCC(=O)O)cc1
InChIKey: BIMJUQSNUYFDHS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 251.28, ALogP 2.13, HBA 3, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): CC1(C)Cc2c(c(N3CCOCC3)nc3sc(C#N)c(N)c23)CS1
InChIKey: KIROAKOJWSPBPM-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 360.51, ALogP 3.15, HBA 7, HBD 1, PSA 75.17, QED 0.84
Compound (SMILES): N#Cc1ccccc1Cn1c(=O)n(Cc2ccc(C(=O)NCc3ccco3)cc2)c(=O)c2sccc21
InChIKey: JKUAVMMEHFRVSL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 496.55, ALogP 3.72, HBA 8, HBD 1, PSA 110.03, QED 0.37
Compound (SMILES): O=C(Cn1c(-c2cccs2)cc2ccccc21)NCc1ccccc1Br
InChIKey: BBBZCHYVTSPENJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 425.35, ALogP 5.45, HBA 3, HBD 1, PSA 34.03, QED 0.45
Compound (SMILES): O=C(OC(c1ccc(NS(=O)(=O)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F)c1ccc([N+](=O)[O-])cc1
InChIKey: ZQYJJPJRNKKVHO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 548.42, ALogP 5.57, HBA 6, HBD 1, PSA 115.61, QED 0.18
Compound (SMILES): CC(OC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(F)cc2)c1)C(=O)NC(N)=O
InChIKey: BKSZLJOKXDDINK-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 443.84, ALogP 2.02, HBA 6, HBD 3, PSA 144.66, QED 0.58
Compound (SMILES): COC(=O)CCCCCCCC(=O)Nc1nnc(C(F)(F)F)s1
InChIKey: AFLJSLKTKIEVAC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.37, ALogP 3.4, HBA 6, HBD 1, PSA 81.18, QED 0.54
Compound (SMILES): CCOC(=O)c1cc(C#N)c(SC)nc1-c1ccccc1
InChIKey: VTQCUDKZSNSMTR-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 298.37, ALogP 3.52, HBA 5, HBD 0, PSA 62.98, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)COC(=O)c2cnccn2)cc1C
InChIKey: HIKOIVKWRDMEQQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 270.29, ALogP 2.13, HBA 5, HBD 0, PSA 69.15, QED 0.63
Compound (SMILES): O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: NRENJEJQEYNUCA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 450.52, ALogP 0.9, HBA 6, HBD 2, PSA 125.12, QED 0.64
Compound (SMILES): Clc1ccc2oc(-c3cccnc3)nc2c1
InChIKey: OXTDBAQSCKLANI-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 230.65, ALogP 3.54, HBA 3, HBD 0, PSA 38.92, QED 0.64
Compound (SMILES): CCCNc1cc(S)nc(N)n1
InChIKey: ZYPJIUHJESCYFW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 184.27, ALogP 1.17, HBA 5, HBD 3, PSA 63.83, QED 0.49
Compound (SMILES): CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)NCc1ccccc1
InChIKey: BWURSICEAUOEOH-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 423.54, ALogP 3.2, HBA 6, HBD 2, PSA 88.91, QED 0.52
Compound (SMILES): Cc1ccc2nc(COC(=O)c3cnccn3)cc(=O)n2c1
InChIKey: CYFUYGLNGWHREM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 296.29, ALogP 1.15, HBA 7, HBD 0, PSA 86.45, QED 0.67
Compound (SMILES): Cc1c(NS(=O)(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C
InChIKey: UVPOBBWAXHQQIQ-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 471.54, ALogP 3.18, HBA 8, HBD 1, PSA 119.48, QED 0.44
Compound (SMILES): NC(=O)C1CCN(C2OC(=O)c3ccccc32)CC1
InChIKey: SKVJABCJKKPAIP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 260.29, ALogP 1.05, HBA 4, HBD 1, PSA 72.63, QED 0.81
Compound (SMILES): CSc1nc(C2CC2)cc(-c2cccs2)c1C#N
InChIKey: BICGMKDMXAGMLT-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 272.4, ALogP 4.28, HBA 4, HBD 0, PSA 36.68, QED 0.78
Compound (SMILES): CC(NC(=O)c1ccccc1NS(C)(=O)=O)c1ccccc1
InChIKey: BBJLNQXIJKWJGM-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 318.4, ALogP 2.55, HBA 3, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)Nc2ccccc2-c2ccccc2)cc1
InChIKey: PULNKMUBRLIMSY-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 376.48, ALogP 5.04, HBA 3, HBD 2, PSA 58.2, QED 0.59
Compound (SMILES): COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c1
InChIKey: NQTHCFBKVMEVAF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.5, ALogP 3.97, HBA 4, HBD 0, PSA 59.08, QED 0.61
Compound (SMILES): CC(C)Nc1nc2n(c(=O)n1)CCN2C(C)C
InChIKey: QNPRMDFYTBDCCP-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 237.31, ALogP 0.69, HBA 6, HBD 1, PSA 63.05, QED 0.84
Compound (SMILES): CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccccc1
InChIKey: COPOUVWMGZKHBX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.45, ALogP 3.15, HBA 7, HBD 1, PSA 72.7, QED 0.69
Compound (SMILES): N#C/C(=C\c1cn(Cc2ccccc2C#N)c2ccccc12)C(=O)NCc1cccs1
InChIKey: ZWJJDHQGWMAGMM-UDWIEESQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.51, ALogP 4.85, HBA 5, HBD 1, PSA 81.61, QED 0.36
Compound (SMILES): COc1ccc(-c2cc(C(=O)Oc3cccc(C)c3)c3cc(C)ccc3n2)cc1
InChIKey: OLVPOOODFOXDLP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 383.45, ALogP 5.75, HBA 4, HBD 0, PSA 48.42, QED 0.33
Compound (SMILES): COc1ccc2oc3cc(C)[n+]([O-])c(-c4ccc(C)cc4)c3c2c1
InChIKey: BWMRZPZVODSGTH-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 319.36, ALogP 4.51, HBA 3, HBD 0, PSA 49.31, QED 0.4
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21)C(=O)NCCc1ccc(F)cc1
InChIKey: CVLRJICHHHDLRK-LUUADBQASA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 427.5, ALogP 2.26, HBA 4, HBD 2, PSA 78.51, QED 0.74
Compound (SMILES): COCCNC(=O)c1cnc2cc(OC)c(OC)cc2c1O
InChIKey: HSRHKOUHAVZQIG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 306.32, ALogP 1.33, HBA 6, HBD 2, PSA 89.91, QED 0.78
Compound (SMILES): O=C(CN1C(=O)c2ccccc2C1=O)N1CCN(c2ccccc2)CC1
InChIKey: GQRKQCMNDUTGAK-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 349.39, ALogP 1.63, HBA 4, HBD 0, PSA 60.93, QED 0.79
Compound (SMILES): COc1ccc(OC(=O)c2nc(SCc3ccc(F)cc3)ncc2Cl)cc1
InChIKey: VCUITPDRVPFIJL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 404.85, ALogP 4.79, HBA 6, HBD 0, PSA 61.31, QED 0.25
Compound (SMILES): O=C(C1=NN(c2ccccc2)C2C(=O)N(c3ccc(Cl)cc3)C(=O)C12)c1ccccc1
InChIKey: NXTDRLQETVSXKY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.86, ALogP 3.96, HBA 5, HBD 0, PSA 70.05, QED 0.46
Compound (SMILES): CN(CC(=O)NCc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(F)cc1
InChIKey: YRRSFXJAFGDRHA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 380.4, ALogP 1.49, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): Cc1ccccc1Cc1c(C)nc2nc(SCC(=O)NCCCN3CCCC3)nn2c1C
InChIKey: HSHDDHDMPQJCJS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 452.63, ALogP 3.33, HBA 7, HBD 1, PSA 75.42, QED 0.4
Compound (SMILES): Cc1cccc(C)c1NC(=O)Cn1nnc(-c2ccc(N3CCOCC3)cc2)n1
InChIKey: ZUTNKPAJLDTBSE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.46, ALogP 2.43, HBA 7, HBD 1, PSA 85.17, QED 0.72
Compound (SMILES): CC(C)N1CN(c2ccccc2)C(=S)N(c2ccccc2)C1
InChIKey: LMTBFKOSRUJVTD-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 311.45, ALogP 3.92, HBA 2, HBD 0, PSA 9.72, QED 0.79
Compound (SMILES): O=C(CCN1C(=O)COc2ccccc21)NCCN1CCN(c2ccccc2F)CC1
InChIKey: VSXOXQSXAGPNKA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 426.49, ALogP 1.88, HBA 5, HBD 1, PSA 65.12, QED 0.73
Compound (SMILES): COC(=O)c1cc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C(F)(F)F)s1
InChIKey: FSYNOCBAAFALTL-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 433.47, ALogP 4.4, HBA 5, HBD 0, PSA 63.68, QED 0.67
Compound (SMILES): O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1
InChIKey: FYZGRHPWZFOHBT-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 475.4, ALogP 4.77, HBA 3, HBD 0, PSA 57.69, QED 0.53
Compound (SMILES): O=C(CCCn1c(=O)c2ccccc2n(Cc2ccccc2)c1=O)NCc1ccco1
InChIKey: WDZPMFBZPGTOSN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 417.47, ALogP 2.9, HBA 6, HBD 1, PSA 86.24, QED 0.48
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1cc(-c2ccccn2)nc2ccccc12
InChIKey: VQPILPBPBAIHFR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 454.51, ALogP 4.07, HBA 5, HBD 2, PSA 101.05, QED 0.39
Compound (SMILES): CCN1CCN(c2ccc(N)c(C)c2)CC1
InChIKey: SEEYACQTZCXLSD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 219.33, ALogP 1.72, HBA 3, HBD 1, PSA 32.5, QED 0.77
Compound (SMILES): CN1CCN(C(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)CC1
InChIKey: RTUINSBGDCHVGF-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 415.5, ALogP 0.17, HBA 9, HBD 0, PSA 88.33, QED 0.7
Compound (SMILES): OC[C@H]1O[C@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@@H](O)[C@@H]1O
InChIKey: XSMYYYQVWPZWIZ-GJTWSCIVSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.81, ALogP 0.45, HBA 9, HBD 4, PSA 125.55, QED 0.57
Compound (SMILES): CSc1nc2nc3c(c(O)n2n1)CCCC3
InChIKey: MCPOVSPLDBBPCR-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 236.3, ALogP 1.43, HBA 6, HBD 1, PSA 63.31, QED 0.76
Compound (SMILES): Br.O=C1c2ccccc2C(=O)N1c1cccc(-c2csc(Nc3ccc4c(c3)OCO4)n2)c1
InChIKey: GJULMZVLZQQLGV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 441.47, ALogP 5.08, HBA 7, HBD 1, PSA 80.76, QED 0.44
Compound (SMILES): Cc1ccc2oc3c(c(=O)c2c1)C(c1ccccc1F)N(CCCN(C)C)C3=O
InChIKey: RLEGBVSFNLTTCM-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 394.45, ALogP 3.74, HBA 4, HBD 0, PSA 53.76, QED 0.66
Compound (SMILES): CCOC(=O)c1c(NC(=O)Cc2coc3cc(C)cc(C)c23)sc2c1CCC2
InChIKey: VTBBWMNKUTZJKR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 397.5, ALogP 4.96, HBA 5, HBD 1, PSA 68.54, QED 0.62
Compound (SMILES): Cc1ccc(CNC(=O)c2c(O)nc3c(C)cccn3c2=O)cc1
InChIKey: BWSGYDWRJIEDEO-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 323.35, ALogP 1.95, HBA 5, HBD 2, PSA 83.7, QED 0.77
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(-n2ccnc2)nc1
InChIKey: NQCYMFDPMJFNLT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.28, ALogP 2.66, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)C(=S)N2CCOCC2)cc1
InChIKey: HPKCZNYSZPJXHB-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 249.33, ALogP 1.84, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): Cc1ccc2nc(-c3ccncc3)cc(C(=O)NCCc3ccc(F)cc3)c2c1
InChIKey: QLCWGMZXIKYQFR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 385.44, ALogP 4.72, HBA 3, HBD 1, PSA 54.88, QED 0.54
Compound (SMILES): O=C(NC1CCOC1)c1cc(COc2cccc(C(F)(F)F)c2)on1
InChIKey: VBZXFMPNJMDOAL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 356.3, ALogP 2.79, HBA 5, HBD 1, PSA 73.59, QED 0.89
Compound (SMILES): CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O
InChIKey: NSOXQYCFHDMMGV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 292.42, ALogP -0.89, HBA 6, HBD 4, PSA 87.4, QED 0.4
Compound (SMILES): CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21
InChIKey: AUPVFFYQXXUJOH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 417.51, ALogP 2.59, HBA 4, HBD 0, PSA 60.93, QED 0.77
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2)o1)C1CCCN1S(=O)(=O)c1cccs1
InChIKey: SIHRVGXMLJTXBH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 404.47, ALogP 2.59, HBA 7, HBD 1, PSA 105.4, QED 0.7
Compound (SMILES): O=C1C=C(NCC2CCCO2)C2(CCCCC2)O1
InChIKey: KLSYDEQCWSRPKR-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 251.33, ALogP 1.9, HBA 4, HBD 1, PSA 47.56, QED 0.78
Compound (SMILES): CCN(CC)CC(=O)Nc1sc2c(c1C(=O)c1cccs1)CCCC2
InChIKey: ABIIQJZEDNUKHY-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 376.55, ALogP 4.2, HBA 5, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): Cn1c(-c2cc(Cl)ccc2O)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIKey: TXRUQMVKCMBKGF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.81, ALogP 2.5, HBA 6, HBD 2, PSA 92.91, QED 0.57
Compound (SMILES): CC(Oc1ccc(Br)cc1)C(=O)ONC(=N)c1ccncc1
InChIKey: MRBCUNISDLNUKE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.2, ALogP 2.68, HBA 5, HBD 2, PSA 84.3, QED 0.5
Compound (SMILES): Cc1cc[n+](CC2OCc3ccccc3CO2)cc1.[Br-]
InChIKey: VUOLFXFLGIWJDJ-UHFFFAOYSA-M
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 256.33, ALogP 2.36, HBA 2, HBD 0, PSA 22.34, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: YJUKWTYRJQOSHV-VAWYXSNFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.36, ALogP 4.47, HBA 3, HBD 2, PSA 70.92, QED 0.54
Compound (SMILES): O=C(Cn1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O)N1CCN(c2ccccc2)CC1
InChIKey: RHPITMVIKAJPHD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 448.91, ALogP 2.58, HBA 7, HBD 0, PSA 76.26, QED 0.48