lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CCCN1c1ccc(S(=O)(=O)NCc2ccc(F)cc2)cc1
InChIKey: VFCLUZXLWRCBFR-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 348.4, ALogP 2.43, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): CN1/C(=C\P(=O)(N(C)C)N(C)C)C(C)(C)c2ccccc21
InChIKey: DTASYMNYAIJUBZ-QINSGFPZSA-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 307.38, ALogP 3.57, HBA 2, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): Cc1cc(C)nc(N2CCC(C(=O)NCc3ccccc3F)CC2)n1
InChIKey: TVTFUPQROCFOAJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 342.42, ALogP 2.77, HBA 4, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nn1cnnc1
InChIKey: GEUGHNMRMYUANA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 238.27, ALogP 0.35, HBA 5, HBD 1, PSA 76.88, QED 0.83
Compound (SMILES): CCOC(=O)NC(n1cc(C)c(=O)[nH]c1=O)C(Cl)(Cl)Cl
InChIKey: QGXVEQVSGIIEHE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 344.58, ALogP 1.46, HBA 5, HBD 2, PSA 93.19, QED 0.81
Compound (SMILES): CCN1CCN(Cc2c(O)ccc3c2O/C(=C\C=C\c2ccccc2OC)C3=O)CC1
InChIKey: ALUXUFNOYQUZDH-JMESJSMXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 420.51, ALogP 3.71, HBA 6, HBD 1, PSA 62.24, QED 0.72
Compound (SMILES): CC(C(=O)N1CCCCC1)N(C)CC(=O)Nc1ccc(Cl)cc1
InChIKey: OIFGAGGXWNMURP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.85, ALogP 2.61, HBA 3, HBD 1, PSA 52.65, QED 0.9
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(C2=NNC(=O)CC2C)cc1
InChIKey: XMCZSMKDACSPTQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.38, ALogP 2.81, HBA 4, HBD 2, PSA 79.79, QED 0.9
Compound (SMILES): COc1cccc(N2C(=O)NC(=O)/C(=C\c3cn(C)c4ccccc34)C2=O)c1
InChIKey: DFTBLBLATSUWBL-LICLKQGHSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 375.38, ALogP 2.85, HBA 5, HBD 1, PSA 80.64, QED 0.56
Compound (SMILES): Clc1nc(Cl)nc(NCCC2=CCCCC2)n1
InChIKey: ZBJHYPPDSNZOGT-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 273.17, ALogP 3.48, HBA 4, HBD 1, PSA 50.7, QED 0.85
Compound (SMILES): CC(C)C(c1nnnn1Cc1ccccc1)N(Cc1ccco1)Cc1cccs1
InChIKey: UAHFRKWDYGVVSP-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 407.54, ALogP 4.78, HBA 7, HBD 0, PSA 59.98, QED 0.4
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: QICXNURBQWKCFG-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 390.46, ALogP 2.67, HBA 5, HBD 2, PSA 93.73, QED 0.76
Compound (SMILES): CC(NC(=O)Cc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1ccccn1
InChIKey: RHDAIXKEJSCBMP-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 463.48, ALogP 4.32, HBA 4, HBD 2, PSA 88.16, QED 0.55
Compound (SMILES): COCC(=O)N1CCC(n2nccc2NC(=O)c2ccccc2OC)CC1
InChIKey: NHNKCSBECYBTKO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 372.43, ALogP 1.95, HBA 6, HBD 1, PSA 85.69, QED 0.84
Compound (SMILES): COCCN(C(=O)CCl)C(C(=O)NC1CCCCC1)c1ccccc1C
InChIKey: MPBXAXBXUGIWFE-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 380.92, ALogP 3.2, HBA 3, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): COc1cc(C2C(C(=O)c3ccc4c(c3)CC(C)O4)=C(O)C(=O)N2Cc2ccco2)ccc1O
InChIKey: HDWLOUQIUSCUEJ-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 461.47, ALogP 4.1, HBA 7, HBD 2, PSA 109.44, QED 0.53
Compound (SMILES): O=C(Cc1cn2ccsc2n1)NCc1ccccc1
InChIKey: GUNYWZSFDYJFOB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 271.35, ALogP 2.25, HBA 4, HBD 1, PSA 46.4, QED 0.79
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(OC)c(OC)c3)C(=O)NC2=S)cc1
InChIKey: MFDCLLYSTDRXNM-XNTDXEJSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.44, ALogP 2.54, HBA 6, HBD 1, PSA 77.1, QED 0.47
Compound (SMILES): O=C(Cc1c(F)c(F)c(F)c(F)c1F)OC12CC3CC(C1)C(=O)C(C3)C2
InChIKey: OUPWONPHKPKUTB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.31, ALogP 3.62, HBA 3, HBD 0, PSA 43.37, QED 0.35
Compound (SMILES): O=C1c2ccccc2C(=O)c2cc(NC(=O)C3CC3)ccc21
InChIKey: ICYOXUITIOMCGZ-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 291.31, ALogP 2.81, HBA 3, HBD 1, PSA 63.24, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)CCNC(=O)c2ccco2)cc1Cl
InChIKey: OEKYCBHPSRDVRP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.75, ALogP 2.7, HBA 4, HBD 2, PSA 80.57, QED 0.86
Compound (SMILES): O=C(c1ccco1)N1CCN(Cc2nc(O)c3ccc(Cl)cc3n2)CC1
InChIKey: CNSIXKKUTZYKQC-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 372.81, ALogP 2.54, HBA 6, HBD 1, PSA 82.7, QED 0.76
Compound (SMILES): N#CC1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)C1c1ccsc1
InChIKey: OXCKEJFJWMVYQB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 347.44, ALogP 4.05, HBA 5, HBD 1, PSA 70.12, QED 0.89
Compound (SMILES): C=CCn1c(=O)n2ncnc2c2c3c(sc21)CCCC3
InChIKey: KRMODUNJAVYUOH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 286.36, ALogP 2.17, HBA 6, HBD 0, PSA 52.19, QED 0.68
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)c1C
InChIKey: LRVAABHCMOSIFK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 470.33, ALogP 4.42, HBA 6, HBD 2, PSA 110.53, QED 0.53
Compound (SMILES): COc1ccccc1C1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1c1cc(C)on1
InChIKey: WTKAJEKSYCDIFE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 430.42, ALogP 4.52, HBA 7, HBD 1, PSA 106.01, QED 0.46
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C(N)=O)C1
InChIKey: XSOJEMWUNWBCHW-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 492.62, ALogP 1.89, HBA 7, HBD 2, PSA 122.04, QED 0.64
Compound (SMILES): CSCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccco1)C2
InChIKey: YMSKQRDFWGXKSR-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 333.41, ALogP 3.35, HBA 5, HBD 1, PSA 72.3, QED 0.67
Compound (SMILES): FC(F)Oc1ccc(NC(S)=NC2CCCCCCC2)cc1
InChIKey: QGMPAVYYIUZMAZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 328.43, ALogP 5.1, HBA 2, HBD 2, PSA 33.62, QED 0.46
Compound (SMILES): Cc1ccc(CNc2c(C=O)c(O)nc3ccccc23)cc1
InChIKey: LFOJTHFZFKRLGL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.34, ALogP 3.67, HBA 4, HBD 2, PSA 62.22, QED 0.72
Compound (SMILES): N#Cc1c(OCC(=O)c2ccccc2)nc2c(c1-c1ccco1)CCc1ccccc1-2
InChIKey: USQFYYJXTYCJKI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 406.44, ALogP 5.24, HBA 5, HBD 0, PSA 76.12, QED 0.42
Compound (SMILES): Cc1ccc(SCCC(=O)N2CCCC2)cc1
InChIKey: WKDKTLIJLHJGBT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 249.38, ALogP 3.1, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): COc1cc(-c2nnc(S)n2-c2ccc(C)cc2)cc(OC)c1OC
InChIKey: BDLQMACZZDLBTB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.44, ALogP 3.56, HBA 7, HBD 1, PSA 58.4, QED 0.71
Compound (SMILES): CC(c1ccccc1)C1CC(=O)N(c2cc(Cl)ccn2)C1=O
InChIKey: RXGOKSDHHDDTQM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 314.77, ALogP 3.42, HBA 3, HBD 0, PSA 50.27, QED 0.82
Compound (SMILES): CC1(C)Cc2c(sc3ncnc(N)c23)CO1
InChIKey: IPQMQCWBHBHOLZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 235.31, ALogP 2.12, HBA 5, HBD 1, PSA 61.03, QED 0.76
Compound (SMILES): COC(OC)c1ccc(C#N)c(SCc2ccc(C)cc2)n1
InChIKey: QKVAHUYOCBLAGW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.41, ALogP 3.85, HBA 5, HBD 0, PSA 55.14, QED 0.6
Compound (SMILES): CCOC(=O)C1CCCN(C(S)=Nc2cccc(Cl)c2)C1
InChIKey: HLLLJUZFBKKAPR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.85, ALogP 3.53, HBA 3, HBD 1, PSA 41.9, QED 0.4
Compound (SMILES): C=CCCCCCCCCC(=O)Nc1cnc(O)nc1O
InChIKey: POEWEUKBLKMRFK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 293.37, ALogP 3.13, HBA 5, HBD 3, PSA 95.34, QED 0.45
Compound (SMILES): Cc1nc2ccccc2c2oc(C(=O)NCCCN3CCCC3=O)cc12
InChIKey: JSSPKCLHUXUMFK-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 351.41, ALogP 3.03, HBA 4, HBD 1, PSA 75.44, QED 0.72
Compound (SMILES): CCOc1ccc(C2=Nn3cnnc3SC2)cc1
InChIKey: OHSHOMBFVZDWKR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 260.32, ALogP 2.03, HBA 6, HBD 0, PSA 52.3, QED 0.85
Compound (SMILES): Cc1ccsc1C(=O)NNC(=O)C1CCCCC1C(=O)O
InChIKey: HDSGUHCJGLIVIS-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 310.38, ALogP 1.71, HBA 4, HBD 3, PSA 95.5, QED 0.74
Compound (SMILES): Sc1nncn2c1cc1oc3ccccc3c12
InChIKey: RNPKETKCTOFXJM-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q2Q167
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high-throughput dose response assay to identify inhibitors of Hepatitis C Virus (HCV) core protein dimerization. (Class of assay: confirmatory) [Related pubchem assays: 2152 (Confirmation screen (HCV dimerization inhibitors).), 1899 (Primary screen (HCV dimerization inhibitors).), 1911 (Summary AID.)]
Measurement: IC50 > 49751 nM (pChEMBL 4.302999973297119)
Descriptors: MW 241.28, ALogP 2.92, HBA 5, HBD 1, PSA 43.33, QED 0.48
Compound (SMILES): CCC(=O)N=C(NC(=O)CC)Nc1nc2ccccc2s1
InChIKey: WQUITCPFPXMADZ-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 304.38, ALogP 2.53, HBA 4, HBD 2, PSA 83.45, QED 0.67
Compound (SMILES): COc1ccccc1CC(=O)NC1CCCc2ccccc21
InChIKey: XAZSCXQLTLPIRJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Dose response assay for compounds that inhibit KCNQ2 potassium channels on automated electrophysiological assay II. (Class of assay: confirmatory) 
Measurement: IC50  9280.1 nM (pChEMBL 5.0320000648498535)
Descriptors: MW 295.38, ALogP 3.43, HBA 2, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): CCOC(=O)N1CCN(c2[nH]cnc3ncnc2-3)CC1
InChIKey: NVDONUZZBAEOBG-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 276.3, ALogP 0.58, HBA 6, HBD 1, PSA 87.24, QED 0.86
Compound (SMILES): Cc1nc2cc(-c3nc4cc(N)ccc4o3)ccc2[nH]1
InChIKey: USMSCRUBPSZWRK-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 264.29, ALogP 3.26, HBA 4, HBD 2, PSA 80.73, QED 0.52
Compound (SMILES): COc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc1OC
InChIKey: UBAYKTVBYHISDG-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 424.41, ALogP 3.68, HBA 8, HBD 1, PSA 115.24, QED 0.6
Compound (SMILES): O=C1/C(=C/c2cc3c(cc2Cl)OCO3)N2CCC1CC2
InChIKey: SUVDZDMJZHWNCO-XGICHPGQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.73, ALogP 2.7, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)NC(=O)CN1CCCC1=O
InChIKey: VQXMNMXEAWHMBD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 436.49, ALogP 1.74, HBA 7, HBD 1, PSA 101.37, QED 0.47
Compound (SMILES): CC1=CC(c2ccccc2)n2nc(N3C(=O)CCC3=O)nc2N1.O=C(O)CCC(=O)O
InChIKey: BUYNHDDLJDJECU-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 309.33, ALogP 1.85, HBA 6, HBD 1, PSA 80.12, QED 0.86
Compound (SMILES): CCN(CC)CCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2c1=O
InChIKey: PHBAPOBSXYGPPZ-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  11246.96 nM (pChEMBL 4.948999881744385)
Descriptors: MW 510.66, ALogP 2.84, HBA 6, HBD 1, PSA 91.72, QED 0.48
Compound (SMILES): Cc1cccc(Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c3ccccc32)c1
InChIKey: LAMDPRFVHLKGMQ-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 431.49, ALogP 3.21, HBA 6, HBD 1, PSA 86.24, QED 0.46
Compound (SMILES): Cc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)coc2c1
InChIKey: YOLHBFJEJRZZCE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.47, ALogP 3.51, HBA 6, HBD 2, PSA 114.19, QED 0.49
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(Cl)cc1
InChIKey: YFYMHQPNOSTLFF-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzyme Assay and NMN Detection: NAMPT reaction was performed in 50 mM HEPES, pH 7.5, containing 5 mM MgCl2, 0.1% Prionex, 0.005% Tween 20, and 1 mM TCEP at room temperature in Greiner 384-well black polypropylene plates. The concentration of substrates and enzymes in the final assay were as follows: ATP (120 uM), nicotinamide (5 uM), phosphoribosylpyrophosphate (6.25 uM), NAMPT enzyme (16 nM), pyrophosphatase (0.04 U/ml) in the final reaction volume 6 uL. Following 2 h incubation the reaction was stopped by addition 2.5 ul 20% acetophenone in dimethyl sulfoxide (DMSO) and 2.5 ul 2 MKOH. Plates were centrifuges and added with 10.5 ul 88% formic acid. The fluorescence (ex380/em460) was measured following another short incubation and 30 min incubation. The increased concentration of NMN was determined from a calibration curve obtained at the time of experiment.
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 261.71, ALogP 3.06, HBA 2, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): C=CCOn1c(=O)c(=O)n(OCc2ccccc2)c2ccccc21
InChIKey: XGHLVBQDIWWVSQ-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 324.34, ALogP 1.41, HBA 6, HBD 0, PSA 62.46, QED 0.51
Compound (SMILES): CCN1CCCC1CN=C(S)Nc1ccc(C(C)=O)cc1
InChIKey: RFQAWMHLUBFJMD-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 305.45, ALogP 3.07, HBA 3, HBD 2, PSA 44.7, QED 0.38
Compound (SMILES): COc1ccccc1N(CC(=O)NC1CCCCC1)S(=O)(=O)c1cccs1
InChIKey: RPCOGQPLUAXZSF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 408.55, ALogP 3.4, HBA 5, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): OCc1ccccc1OCCCOc1cccc2cccnc12
InChIKey: QNHUDMNKWJLMFP-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 309.37, ALogP 3.58, HBA 4, HBD 1, PSA 51.58, QED 0.68
Compound (SMILES): COc1ccc(F)c(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)c1
InChIKey: HOPDUETVDUAJNS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.56, ALogP 4.83, HBA 5, HBD 1, PSA 59.39, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)c2coc3ccccc23)cc1OC
InChIKey: ZZNLWLNAXZHRFI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 297.31, ALogP 3.7, HBA 4, HBD 1, PSA 60.7, QED 0.8
Compound (SMILES): Clc1ccc(Nc2nc(-c3cccnc3)cs2)cc1
InChIKey: NIAIVBAAYUUBHG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 287.78, ALogP 4.6, HBA 4, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)NNC(=O)c2sccc2-n2cccc2)cc1
InChIKey: MTWMUQDKDNVFLV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.45, ALogP 2.47, HBA 5, HBD 2, PSA 80.2, QED 0.69
Compound (SMILES): CN(C)/C=C/C(=O)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: ICVMMSHWXIIREX-OUKQBFOZSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.39, ALogP 2.78, HBA 4, HBD 0, PSA 54.45, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: BJHVELSBORAQAS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 486.55, ALogP 1, HBA 6, HBD 3, PSA 129.83, QED 0.41
Compound (SMILES): Cc1cc(C)n2c(Br)c(CN3CC4CC(C3)c3cccc(=O)n3C4)nc2n1
InChIKey: DGURRWRWPDALSQ-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 428.33, ALogP 2.89, HBA 6, HBD 0, PSA 55.43, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1
InChIKey: UJRSELYEFANRFK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 418.48, ALogP 2.06, HBA 6, HBD 1, PSA 112.86, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(-c2cc(C(F)(F)F)on2)s1)N1CCCC1
InChIKey: ZBCTXMYSPXEDKT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 352.36, ALogP 3.21, HBA 5, HBD 0, PSA 63.41, QED 0.85
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCSc2ccccc2)c1
InChIKey: UMRNAIQJSLNDDR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.97, ALogP 3.25, HBA 6, HBD 1, PSA 92.78, QED 0.46
Compound (SMILES): C=CCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nnc1-c1ccco1
InChIKey: RYLWFLDAVPZUQT-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 427.51, ALogP 3.3, HBA 7, HBD 0, PSA 67.4, QED 0.43
Compound (SMILES): OCC(O)C(O)C(O)C(O)C1NCCS1
InChIKey: RCHUVONGFCEQNK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 239.29, ALogP -2.92, HBA 7, HBD 6, PSA 113.18, QED 0.3
Compound (SMILES): Cc1nc2ccccn2c1C(=O)NN
InChIKey: IOWSGEGUOPGCBC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 190.21, ALogP 0.25, HBA 4, HBD 2, PSA 72.42, QED 0.38
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2ccc(OCC(=O)O)c(OCC)c2)C1=O
InChIKey: VSKGKASIIBHNHE-MOSHPQCFSA-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 483.54, ALogP 4.4, HBA 8, HBD 2, PSA 111.16, QED 0.29
Compound (SMILES): Cc1c(O)ccc(NC(=O)/C=C/c2ccccc2)c1C
InChIKey: APLXOZPBILBPSM-DHZHZOJOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 267.33, ALogP 3.66, HBA 2, HBD 2, PSA 49.33, QED 0.66
Compound (SMILES): Oc1ccc(Cl)cc1C1=NNC(c2cc(Br)cc3c2OCOC3)C1
InChIKey: ZRBLHQJXXKLBFX-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 409.67, ALogP 4.11, HBA 5, HBD 2, PSA 63.08, QED 0.78
Compound (SMILES): COc1ccccc1C(=O)C1CCCN(C(=O)c2snnc2C)C1
InChIKey: UANKZDWFRYZJGU-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 345.42, ALogP 2.59, HBA 6, HBD 0, PSA 72.39, QED 0.8
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)Cc2cccc3ccccc23)c1
InChIKey: RGXXDGBPORSJQP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 481.62, ALogP 3.89, HBA 5, HBD 1, PSA 78.95, QED 0.53
Compound (SMILES): O=C(NCc1ccccc1OC(F)(F)F)C1CCC(=O)N(Cc2cccc(F)c2)C1
InChIKey: ZSCILSLDDOSZHL-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 424.39, ALogP 3.78, HBA 3, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): CC(c1ccccc1F)n1cc(C(=O)Nc2ccc3[nH]cnc3c2)nn1
InChIKey: DQFCOPGGQJAOFI-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 350.36, ALogP 3.16, HBA 5, HBD 2, PSA 88.49, QED 0.59
Compound (SMILES): CC1CCC(N2CCN(S(C)(=O)=O)CC2)CC1.O=C(O)C(=O)O
InChIKey: IMVYWEMMIPHZAI-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 260.4, ALogP 1.14, HBA 3, HBD 0, PSA 40.62, QED 0.75
Compound (SMILES): O=S(=O)(Nc1cccc(-c2cn3c(n2)SCC3)c1)c1ccc(F)cc1F
InChIKey: NNBHUZNOGJQBCQ-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 393.44, ALogP 3.73, HBA 5, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): COc1ccc(CCNc2ccc(N3C(=O)CC(C)C3=O)cc2[N+](=O)[O-])cc1
InChIKey: HAPPKEVIBKEIPT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 383.4, ALogP 3.16, HBA 6, HBD 1, PSA 101.78, QED 0.45
Compound (SMILES): CCn1c(=N)c(S(=O)(=O)c2ccc(F)cc2)cc2c(=O)n3ccccc3nc21
InChIKey: UCPNGYVYKDMCAU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.42, ALogP 2.12, HBA 7, HBD 1, PSA 97.29, QED 0.42
Compound (SMILES): COC(=O)NNC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: KEEUWAUVDGQLBG-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 250.3, ALogP 1.98, HBA 3, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)C(C)C)c1
InChIKey: AFQYBBDTJJAAHH-QFIPXVFZSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 489.59, ALogP 2.88, HBA 6, HBD 2, PSA 114.04, QED 0.56
Compound (SMILES): CN(C)c1ccc(-c2noc(C3CCN(C(=O)Nc4ccc(Cl)cc4)CC3)n2)cc1
InChIKey: ZSHWUHCMIIEVJX-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 425.92, ALogP 4.87, HBA 5, HBD 1, PSA 74.5, QED 0.65
Compound (SMILES): CC(C)N(C(C)C)S(=O)(=O)c1ccc(N2CCc3ccccc3C2)nc1
InChIKey: SXHLKCKIGCSILI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 373.52, ALogP 3.45, HBA 4, HBD 0, PSA 53.51, QED 0.81
Compound (SMILES): COC(=O)Oc1nsnc1N1CCOCC1
InChIKey: WDYHDFHUFZODCS-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 245.26, ALogP 0.52, HBA 8, HBD 0, PSA 73.78, QED 0.7
Compound (SMILES): OCCn1c(SC2CCCCC2)nc2ccccc21
InChIKey: VMBXJKYZVIDSMF-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 276.41, ALogP 3.45, HBA 4, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): Cc1nc(SCC(=O)Nc2cc(C)on2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: KLVZWCAQMGHPND-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 376.4, ALogP 0.36, HBA 10, HBD 1, PSA 124.91, QED 0.51
Compound (SMILES): CC(=O)c1cccc(Nc2nc(-c3cccnc3)cs2)c1
InChIKey: SRBBQLDKUXHIHL-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 295.37, ALogP 4.15, HBA 5, HBD 1, PSA 54.88, QED 0.73