lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC(=S)Nc1ccccc1C(=O)O)c1cncc(Br)c1
InChIKey: AXNAZCFSQXGZQI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 380.22, ALogP 2.67, HBA 4, HBD 3, PSA 91.32, QED 0.71
Compound (SMILES): CCN(CC(=O)Nc1c(C(=O)OC)[nH]c2ccccc12)c1ccc2c(c1)OCO2
InChIKey: XCQSYRBNQJAORO-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 395.42, ALogP 3.15, HBA 6, HBD 2, PSA 92.89, QED 0.62
Compound (SMILES): C=CCOc1ccc(CNc2ccc3[nH]c(O)nc3c2)cc1OC
InChIKey: BEUXBRNVYUCXHM-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 325.37, ALogP 3.45, HBA 5, HBD 3, PSA 79.4, QED 0.58
Compound (SMILES): Cc1ccc(-n2nc(-c3cccs3)cc2C(=O)NCC2CCCO2)c(C)c1
InChIKey: QAPDHBPXICNNDT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.5, ALogP 4.13, HBA 5, HBD 1, PSA 56.15, QED 0.72
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccc(OC)c(OC)c1)N1CCN(c2ccc(F)cc2)CC1.Cl
InChIKey: JBRNHPYGRLFHOY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 468.58, ALogP 3.89, HBA 8, HBD 0, PSA 68.54, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(=O)n(C(=O)c3ccccc3C)s2)cc1
InChIKey: XTMWYIYBAOIRAV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.4, ALogP 2.86, HBA 6, HBD 1, PSA 81.06, QED 0.78
Compound (SMILES): O=C(c1ccccc1)C1CCN(CC(=O)N2CCN(c3ccccc3)CC2)CC1
InChIKey: MRRJZOKWTDNGML-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 = 10 nM (pChEMBL 8)
Descriptors: MW 391.51, ALogP 2.93, HBA 4, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): OCCNc1nc(-c2ccccc2)nc2c1oc1ccccc12
InChIKey: ZSNJBJWLRCLAOH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 305.34, ALogP 3.45, HBA 5, HBD 2, PSA 71.18, QED 0.6
Compound (SMILES): Cc1ccc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)c(C(=O)O)c1
InChIKey: ICERHMNRCMONOI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.9, ALogP 4.69, HBA 4, HBD 3, PSA 78.43, QED 0.55
Compound (SMILES): Cc1sc2nc(CSc3cccc(C(F)(F)F)c3)nc(O)c2c1C
InChIKey: QLDFOIBUXWJYGE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 370.42, ALogP 5.32, HBA 5, HBD 1, PSA 46.01, QED 0.63
Compound (SMILES): Cc1cccc(CN2C(=O)CCSc3ccc(Cl)cc32)c1
InChIKey: OBLUEIWUPYCZAS-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 317.84, ALogP 4.68, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2cc3occ(C(C)(C)C)c3cc12
InChIKey: RSZGOILSNWBLCB-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 328.36, ALogP 4.16, HBA 4, HBD 1, PSA 80.65, QED 0.73
Compound (SMILES): CC(C)CC1Nc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2NC1=O
InChIKey: ASPGITKPVRWWDW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 381.43, ALogP 3.12, HBA 5, HBD 3, PSA 88.69, QED 0.74
Compound (SMILES): O=C(Nc1cccc2ccccc12)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIKey: NLHHNUMTIRZZQZ-ULJHMMPZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 437.46, ALogP 5.16, HBA 4, HBD 2, PSA 101.34, QED 0.25
Compound (SMILES): Cc1ccc2cc(C(c3nnnn3C(C)(C)C)N3CCCC3)c(O)nc2c1C
InChIKey: YSBXWTTZPLJLJH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 380.5, ALogP 3.48, HBA 7, HBD 1, PSA 79.96, QED 0.75
Compound (SMILES): O=C(NC(N=C(S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1
InChIKey: VAKBSJSQKQOLBN-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 516.62, ALogP 5.73, HBA 4, HBD 3, PSA 96.63, QED 0.12
Compound (SMILES): CCOC(=O)C1(CCc2ccccc2)CCN(C2Cc3ccccc3C2)CC1
InChIKey: MIQWOBPKAJPKOV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 377.53, ALogP 4.43, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): O=S(=O)(Nc1cccc(CCc2ccccn2)c1)c1ccc(Cl)cc1
InChIKey: PISXJEPSDSFZCP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.88, ALogP 4.32, HBA 3, HBD 1, PSA 59.06, QED 0.7
Compound (SMILES): Cn1c(=O)c2cc(S(=O)(=O)Nc3cccc(F)c3)ccc2n(C)c1=O
InChIKey: IUKFTDNQZIPWMH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 363.37, ALogP 1.18, HBA 6, HBD 1, PSA 90.17, QED 0.76
Compound (SMILES): Nc1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1
InChIKey: ZLGORAQNGFCUFU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 269.74, ALogP 3.77, HBA 3, HBD 1, PSA 43.84, QED 0.77
Compound (SMILES): O=C1COc2ccc(C(=O)NC3CC3)cc2N1
InChIKey: ATTIYXGRYDTSAN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 232.24, ALogP 0.91, HBA 3, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): CCn1ncc(Br)c1C(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC
InChIKey: QQZKGVUNEZYOTE-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 410.22, ALogP 2.49, HBA 7, HBD 1, PSA 99.52, QED 0.76
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)c(C)n1-c1ccc2c(c1)OCO2
InChIKey: GOAPWXAJQZZILI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 437.41, ALogP 3.35, HBA 9, HBD 1, PSA 135.92, QED 0.2
Compound (SMILES): CC(C)(C)NC(=O)COC(=O)c1c2c(nc3ccccc13)CCC2
InChIKey: FJYWMIPGNRCNIW-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 326.4, ALogP 2.8, HBA 4, HBD 1, PSA 68.29, QED 0.88
Compound (SMILES): CCOc1cc(C2Nc3ccccc3C(=O)N2c2ccccc2OC)ccc1O
InChIKey: JSSLUGUQTICIAX-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 390.44, ALogP 4.57, HBA 5, HBD 2, PSA 71.03, QED 0.67
Compound (SMILES): Cc1cc(C)nc(SCC(=O)O)n1
InChIKey: ZISGTWODACVVLQ-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 198.25, ALogP 1.27, HBA 4, HBD 1, PSA 63.08, QED 0.59
Compound (SMILES): CCCc1c(O)nc(SCCN(CCC)CCC)nc1O.Cl
InChIKey: SURJUUGZYROSHG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 313.47, ALogP 3.05, HBA 6, HBD 2, PSA 69.48, QED 0.51
Compound (SMILES): COc1cccc(CN2CCN(C(=O)c3cccc(OC)c3)CC2)c1.O=C(O)C(=O)O
InChIKey: ADPWZRLDHQBQAO-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 340.42, ALogP 2.66, HBA 4, HBD 0, PSA 42.01, QED 0.84
Compound (SMILES): COCCSc1nnc(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)s1
InChIKey: SIIZVZQHDNHYRL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.52, ALogP 2.45, HBA 7, HBD 1, PSA 84.42, QED 0.38
Compound (SMILES): C=CCNC(=O)CCCOc1ccc(C)cc1
InChIKey: RYOGPPLEMWQMQQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 233.31, ALogP 2.46, HBA 2, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): C=CCNC(=O)c1cc(Cl)cc(Cl)c1
InChIKey: NVTJRCJUDHDHMV-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 230.09, ALogP 2.91, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3ccco3)cc2Cl)CC1
InChIKey: ALGFHGCJNGAOGX-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 333.82, ALogP 3.33, HBA 4, HBD 1, PSA 48.72, QED 0.93
Compound (SMILES): CC1CC(Nc2ccccc2)c2ccccc2N1C(=O)c1ccco1
InChIKey: YGELMAGAUGHTDT-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 332.4, ALogP 4.87, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2)c(C#N)c1NC(=O)c1nn(CC)cc1Br
InChIKey: XWADTJFBKBXSON-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 457.29, ALogP 3.15, HBA 8, HBD 1, PSA 114.83, QED 0.57
Compound (SMILES): CCOc1ccc(/C=C2\N=C(c3cccs3)OC2=O)cc1OC
InChIKey: MZVUQMBVGYGPSP-XFXZXTDPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.38, ALogP 3.5, HBA 6, HBD 0, PSA 57.12, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIKey: FKFIYSFRASPONB-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 400.46, ALogP 2.24, HBA 6, HBD 2, PSA 102.2, QED 0.69
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)NC(=O)NCC(C)C
InChIKey: GMIGMYPVDQAGIP-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 411.82, ALogP 3.08, HBA 6, HBD 2, PSA 110.53, QED 0.71
Compound (SMILES): CCCCOC(=O)Nc1ccc(C(=O)OCCC)cc1
InChIKey: QFXKEONBLIHIES-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 279.34, ALogP 3.6, HBA 4, HBD 1, PSA 64.63, QED 0.61
Compound (SMILES): Nc1nc(CN2CCCCC2)cs1
InChIKey: HHQPZGLNMNUGFQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 197.31, ALogP 1.71, HBA 4, HBD 1, PSA 42.15, QED 0.78
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)cc2)cs1)C1CCCO1
InChIKey: FRCMNKWDESUUSZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 292.34, ALogP 3.07, HBA 4, HBD 1, PSA 51.22, QED 0.95
Compound (SMILES): CC(=O)c1sc2nc(-c3cccs3)cc(C(F)(F)F)c2c1N
InChIKey: IOIBZFRQAKDLMT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.37, ALogP 4.83, HBA 5, HBD 1, PSA 55.98, QED 0.68
Compound (SMILES): Cc1nnc(NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)s1
InChIKey: KDTRRWCMOOFYBE-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 353.33, ALogP 4.38, HBA 5, HBD 1, PSA 68.02, QED 0.76
Compound (SMILES): CC1CCCCC1N=C(S)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIKey: HEAXFPQRAUFHAP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.53, ALogP 3.21, HBA 3, HBD 2, PSA 61.77, QED 0.5
Compound (SMILES): Cc1cc(C)nc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n1
InChIKey: ORXVUZUDPSKDCW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.42, ALogP 1.74, HBA 5, HBD 0, PSA 66.4, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)c(OC)c1
InChIKey: GEGWGXFPVOQJCX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.51, ALogP 3.71, HBA 5, HBD 1, PSA 84.94, QED 0.63
Compound (SMILES): CCCOC(=O)c1ccc(Nc2cc(C)nc3ncnn23)cc1
InChIKey: IBDFZRCZZZMHPN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.35, ALogP 2.74, HBA 7, HBD 1, PSA 81.41, QED 0.73
Compound (SMILES): CC(C)CC(Nc1nc(Cl)ccc1[N+](=O)[O-])C(=O)O
InChIKey: PSGYVQOROPUUSH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 287.7, ALogP 2.55, HBA 5, HBD 2, PSA 105.36, QED 0.47
Compound (SMILES): Cc1cccc(NC(=O)Cc2ccc(Br)cc2)n1
InChIKey: WSKVAQSAWMRWOX-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 305.18, ALogP 3.33, HBA 2, HBD 1, PSA 41.99, QED 0.94
Compound (SMILES): Cc1cc(C)nc(N=C(N)S)n1
InChIKey: HRVSCCSCURRUPW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 182.25, ALogP 0.97, HBA 3, HBD 2, PSA 64.16, QED 0.39
Compound (SMILES): CCOc1ccc2nc(N=C(N)N=C(S)Nc3ccc(OC)cc3)nc(C)c2c1
InChIKey: WNZAWXABIUJKBW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 410.5, ALogP 3.69, HBA 5, HBD 3, PSA 107.01, QED 0.34
Compound (SMILES): COC(Cn1c(S)nnc1-c1cccc(S(=O)(=O)N(C)C)c1)OC
InChIKey: XRJMUPRFQUGPSV-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 372.47, ALogP 1.1, HBA 8, HBD 1, PSA 86.55, QED 0.58
Compound (SMILES): CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CCC2=NNC(=O)CC2)CC1
InChIKey: JMBQEZPTCWSTGX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 427.55, ALogP 3.23, HBA 5, HBD 1, PSA 88.07, QED 0.61
Compound (SMILES): CC(C)C(=O)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: LNVDSORPFIAPEQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 379.46, ALogP 2.24, HBA 4, HBD 0, PSA 60.93, QED 0.76
Compound (SMILES): COc1ccc(Cc2nn[nH]n2)cc1
InChIKey: IWWXWEYVLHRYML-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 190.21, ALogP 0.8, HBA 4, HBD 1, PSA 63.69, QED 0.78
Compound (SMILES): CCc1ccc(C(O)(CNCc2ccccc2)c2ccccc2)cc1
InChIKey: CZLGEIAMXALFAS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.46, ALogP 4.27, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): O=C1CC(=O)NC(SCC(=O)Nc2ccccc2[N+](=O)[O-])=N1
InChIKey: XIUWBOUDEKSBRD-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.3, ALogP 0.67, HBA 6, HBD 2, PSA 130.77, QED 0.48
Compound (SMILES): CN(C)C(=O)c1ccccc1-c1ccccc1
InChIKey: JGADRNOECJQRCF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 225.29, ALogP 3.06, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C(Cc1cccs1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIKey: CMZZKGCYTBUMEH-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 395.46, ALogP 1.73, HBA 6, HBD 0, PSA 100.83, QED 0.57
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CCN1CCC(C)CC1
InChIKey: LVGSNEOJUMDTFM-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 436.35, ALogP 4.17, HBA 4, HBD 2, PSA 74.43, QED 0.67
Compound (SMILES): CCCCc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIKey: WHKBUPRGAZEQFH-HNNXBMFYSA-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 306.41, ALogP 3.65, HBA 2, HBD 3, PSA 78.43, QED 0.69
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: WADXPDDPAAFLRR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 329.27, ALogP 1.87, HBA 5, HBD 3, PSA 138.64, QED 0.44
Compound (SMILES): CCOC(=O)c1cc(CC)sc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1
InChIKey: YQJZODHNAKLRKH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.5, ALogP 2.48, HBA 7, HBD 1, PSA 92.09, QED 0.69
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CCC2)cc1
InChIKey: CSVIUIIFRMVIMT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.5, ALogP 3.58, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): Cl.Clc1ccc(C2=NCCN2)cc1
InChIKey: ZIVFWDYGKDABDC-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 180.64, ALogP 1.69, HBA 2, HBD 1, PSA 24.39, QED 0.7
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccc(-c2ccc(C(=O)O)cc2)o1)c1c(C)n[nH]c1O
InChIKey: MVKCLHVAAFTEKA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.39, ALogP 3.3, HBA 6, HBD 5, PSA 148.26, QED 0.35
Compound (SMILES): CCOC(=O)CSc1nc2ccccc2c(=O)n1CCC(=O)NCCc1ccc(OC)c(OC)c1
InChIKey: IDYZFIZNCBALNC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 499.59, ALogP 2.82, HBA 9, HBD 1, PSA 108.75, QED 0.23
Compound (SMILES): Cc1c(NC(=O)CCSc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: FACLKTYVNXTFLS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 401.92, ALogP 4.26, HBA 5, HBD 1, PSA 56.03, QED 0.63
Compound (SMILES): Cc1cccc(-n2ncc3c(N4CCC5(CC4)OCCO5)ncnc32)c1
InChIKey: QPAZDBLSPLVXKS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 351.41, ALogP 2.47, HBA 7, HBD 0, PSA 65.3, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)nc1
InChIKey: MITSWDZAUHWZLQ-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 271.28, ALogP 2.76, HBA 4, HBD 2, PSA 72.48, QED 0.88
Compound (SMILES): CCCCCCn1c(N2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: HJMLXIPJQNYLGM-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 444.97, ALogP 2.98, HBA 7, HBD 1, PSA 79.16, QED 0.57
Compound (SMILES): CCc1nnc(NC(=O)C2CCCN(c3nc(C)cc(C)n3)C2)s1
InChIKey: HEGUAWAJDRYIMZ-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 346.46, ALogP 2.36, HBA 7, HBD 1, PSA 83.9, QED 0.91
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)NCc1ccc(Cl)cc1Cl
InChIKey: LTKPNVIOJXXSDI-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 362.18, ALogP 4.87, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): COC(C(=O)NCc1ccc(C)cc1)c1ccccc1
InChIKey: NQPGYBJMHYTASA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 269.34, ALogP 3, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): O=C(CCc1nc(-c2ccccc2)no1)NCc1ccco1
InChIKey: DTJISKWAXDOPAG-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 297.31, ALogP 2.58, HBA 5, HBD 1, PSA 81.16, QED 0.76
Compound (SMILES): Cc1ccc(O)c(C(=O)c2cnc3c(c2)COc2ccccc2-3)c1
InChIKey: FZJFVIYSBBBFGW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.34, ALogP 3.89, HBA 4, HBD 1, PSA 59.42, QED 0.73
Compound (SMILES): Cn1cc(CC(=O)Nc2cccc(C#N)c2)c2ccccc21
InChIKey: RHSJENXAGCALLZ-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 289.34, ALogP 3.23, HBA 3, HBD 1, PSA 57.82, QED 0.8
Compound (SMILES): Cc1noc(C)c1COC(=O)CCCOc1ccc(Cl)cc1Cl
InChIKey: VQYPQQITAQUIEP-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 358.22, ALogP 4.5, HBA 5, HBD 0, PSA 61.56, QED 0.54
Compound (SMILES): CC(C)c1ccc(NC(=O)CSc2nnc(O)n2-c2ccc3c(c2)OCCO3)cc1
InChIKey: HHNNXLHDOARSIQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 426.5, ALogP 3.6, HBA 8, HBD 2, PSA 98.5, QED 0.58
Compound (SMILES): COC(=O)c1nnn(-c2nonc2N)c1CSCCO
InChIKey: CIKNZEUTTJMTSR-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 300.3, ALogP -0.76, HBA 11, HBD 2, PSA 142.18, QED 0.52
Compound (SMILES): COc1cccc(N2C(=O)/C(=C\c3cccs3)NC2=S)c1
InChIKey: OAKNZLVOZZZNQN-UKTHLTGXSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 316.41, ALogP 3.02, HBA 4, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1cc(COc2c(F)cccc2F)on1
InChIKey: FUMBJMKCIUFJAT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.37, ALogP 4.19, HBA 4, HBD 0, PSA 55.57, QED 0.62
Compound (SMILES): COCCCN(CC(=O)O)S(=O)(=O)c1ccccc1
InChIKey: HBOIHQNTYIUZCS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.34, ALogP 0.8, HBA 4, HBD 1, PSA 83.91, QED 0.71
Compound (SMILES): O=C(Cc1c(F)cccc1Cl)OCN1C(=O)c2ccccc2C1=O
InChIKey: PYEZRIUWTPSPKR-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 347.73, ALogP 2.82, HBA 4, HBD 0, PSA 63.68, QED 0.63
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(OC)cc1OC
InChIKey: SVENWYCRZWJQEC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.42, ALogP 3.03, HBA 5, HBD 2, PSA 85.89, QED 0.75
Compound (SMILES): CC(C)Cc1cc(C(=O)Nc2cccc(O)c2)no1
InChIKey: AJKDEOUVBYRGRK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 260.29, ALogP 2.83, HBA 4, HBD 2, PSA 75.36, QED 0.89
Compound (SMILES): COc1ccc(CSCC(=O)NN=C2CCN(C)CC2)cc1
InChIKey: QRCGLQUXHMLVDB-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 321.45, ALogP 2.13, HBA 5, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): CC(C)(C)NC(=O)C(c1cccs1)N(Cc1cccs1)C(=O)c1ccc(CN2CCOCC2)o1
InChIKey: QLKZQHPWQGNKSL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 501.67, ALogP 4.53, HBA 7, HBD 1, PSA 75.02, QED 0.49
Compound (SMILES): O=c1[nH]c2nc(SCc3ccccc3Cl)ncc2c(=O)n1-c1ccccc1
InChIKey: ZPYSLBABPFACHL-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 396.86, ALogP 3.41, HBA 6, HBD 1, PSA 80.64, QED 0.42
Compound (SMILES): COc1ccccc1NC(=O)Cc1noc(CSc2nnc(C)s2)n1
InChIKey: UAYIZGHVILZMEH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 377.45, ALogP 2.71, HBA 9, HBD 1, PSA 103.03, QED 0.63
Compound (SMILES): COC(=O)c1cc(=O)c2c([N+](=O)[O-])ccc(OC)c2o1
InChIKey: MFAQKJBSMLLXPX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 279.2, ALogP 1.5, HBA 7, HBD 0, PSA 108.88, QED 0.48
Compound (SMILES): Cc1ccc(N(Cc2cc3ccc(C)cc3nc2O)C(=O)c2ccco2)c(C)c1
InChIKey: XPCDPBFIFRBURK-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 386.45, ALogP 5.31, HBA 4, HBD 1, PSA 66.57, QED 0.52
Compound (SMILES): O=C(c1cnn2c(C(F)F)cc(C3CC3)nc12)N1CCc2ccccc2C1
InChIKey: OSNJIXPWCZQIKQ-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 368.39, ALogP 3.74, HBA 4, HBD 0, PSA 50.5, QED 0.71