lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CS(=O)(=O)c2nc3c(c(N(C)C)n2)CCCC3)cc1
InChIKey: WJSQJOLDNRNNAB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 81.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 345.47, ALogP 2.7, HBA 5, HBD 0, PSA 63.16, QED 0.8
Compound (SMILES): Cc1cc(C)c(C#N)c(SCc2ccc([N+](=O)[O-])cc2)n1
InChIKey: DUEAGAZSJQWTKX-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 299.36, ALogP 3.77, HBA 5, HBD 0, PSA 79.82, QED 0.49
Compound (SMILES): c1ccc2c3nc[nH]c(N4CCSCC4)c-3nc2c1
InChIKey: WOXFGGOJJDWFQL-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 270.36, ALogP 2.62, HBA 4, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): CCc1cccc(C)c1NC(=O)CCCSc1nc2ccccc2s1
InChIKey: XCTWFMBJFYZYFU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 370.54, ALogP 5.68, HBA 4, HBD 1, PSA 41.99, QED 0.43
Compound (SMILES): CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2Cl)c1
InChIKey: LSIDXXDTOUCCEV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 375.88, ALogP 4.06, HBA 3, HBD 3, PSA 70.23, QED 0.7
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)C1CC(=O)N(c2ccccc2)C1
InChIKey: GTKWFNPHUOEPMA-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 365.43, ALogP 2.51, HBA 4, HBD 1, PSA 61.88, QED 0.9
Compound (SMILES): Cc1c(C#N)c(N)nc2c3c(sc12)NC(=O)CC3c1ccc(F)cc1
InChIKey: ZCRVHSPMHWSJDQ-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: DNA Intercalation/PicoGreen Displacement Assay. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 352.39, ALogP 3.67, HBA 5, HBD 2, PSA 91.8, QED 0.7
Compound (SMILES): O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)c1ccccc1
InChIKey: PSPSTURWXHONRF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.49, ALogP 4.82, HBA 6, HBD 0, PSA 57.01, QED 0.31
Compound (SMILES): O=C(C1CCCN(Cc2cccc(Cl)c2)C1)N1CCCCC1.O=C(O)C(=O)O
InChIKey: IUCPCKJLTFURHH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 320.86, ALogP 3.56, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): Oc1cc(-c2ccco2)nc(SCc2cccc(Cl)c2)n1
InChIKey: QKSJJIZXDYKMDC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 318.79, ALogP 4.39, HBA 5, HBD 1, PSA 59.15, QED 0.57
Compound (SMILES): CCn1c(C(=O)N2CCC(C(=O)N3CCN(c4ccccn4)CC3)CC2)cc2sccc21
InChIKey: NNYSWRJXUQDNCQ-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 451.6, ALogP 3.32, HBA 6, HBD 0, PSA 61.68, QED 0.61
Compound (SMILES): Cc1cccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)N3CCCCCC3)CC2)c1
InChIKey: HOUMBXXWEDRLCV-ZHACJKMWSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 471.62, ALogP 4.27, HBA 5, HBD 0, PSA 83.72, QED 0.65
Compound (SMILES): CCC(=O)N(Cc1ccco1)c1nc(-c2ccccc2)cs1
InChIKey: XWZGMOYPVSWYOT-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 312.39, ALogP 4.35, HBA 4, HBD 0, PSA 46.34, QED 0.7
Compound (SMILES): COc1ccc(O)c(C2=Nc3ccccc3N=C(c3cccs3)C2)c1
InChIKey: AWGSHONTSWHLEI-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 348.43, ALogP 5.11, HBA 5, HBD 1, PSA 54.18, QED 0.72
Compound (SMILES): CCOc1ccc(NCC(=O)Nc2ccc(Cl)cc2C)cc1
InChIKey: MQHLVDMDFXGTRF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 318.8, ALogP 4.1, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): O=c1c2ccccc2nc(-c2ccoc2)n1CCc1ccccc1
InChIKey: VWDIXGPHJUFQHH-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 316.36, ALogP 3.9, HBA 4, HBD 0, PSA 48.03, QED 0.57
Compound (SMILES): COc1cccc(Cn2cc(C(=O)NCCN(C)C)nn2)c1
InChIKey: KLEPBMAIZWVISP-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 303.37, ALogP 0.63, HBA 6, HBD 1, PSA 72.28, QED 0.81
Compound (SMILES): Cc1cccc(CSCCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c1
InChIKey: HXSIZEOGQLCMAK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 454.62, ALogP 4.48, HBA 4, HBD 1, PSA 66.48, QED 0.48
Compound (SMILES): CCS(=O)(=O)N1CCC(C(=O)NCc2ccc(F)cc2)CC1
InChIKey: MAFDVQFXODFPNK-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 328.41, ALogP 1.5, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): CP(=O)(COC(=O)c1ccccc1)COC(=O)c1ccccc1
InChIKey: KPLNWGSCQXNBRZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 332.29, ALogP 3.61, HBA 5, HBD 0, PSA 69.67, QED 0.6
Compound (SMILES): O=C(CSC1=NC2(CCCCC2)N=C1c1ccccc1)Nc1ccc2c(c1)OCCO2
InChIKey: DPMQPJCMFDVIGO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.55, ALogP 4.69, HBA 6, HBD 1, PSA 72.28, QED 0.76
Compound (SMILES): O=C(/C=C\Nc1cccc(F)c1)c1cccs1
InChIKey: YGVAVKISCMUVEJ-SREVYHEPSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 247.29, ALogP 3.7, HBA 3, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): N#Cc1nc(COc2ccccc2)oc1NCCN1CCOCC1
InChIKey: ABRILHATNOGHDC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.37, ALogP 1.87, HBA 7, HBD 1, PSA 83.55, QED 0.83
Compound (SMILES): O=C(O)Cn1cnc2scc(-c3cccs3)c2c1=O
InChIKey: MSLFKVXEVUPXNZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 292.34, ALogP 2.27, HBA 6, HBD 1, PSA 72.19, QED 0.8
Compound (SMILES): Nc1c(C(=O)Nc2ccccc2Cl)nnn1-c1ccc2c(c1)OCCO2
InChIKey: JAGQMILDYKUIJT-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 371.78, ALogP 2.53, HBA 7, HBD 2, PSA 104.29, QED 0.73
Compound (SMILES): O=C(Nc1ccc(SC(F)F)cc1)C1CC(=O)N(Cc2ccccc2)C1
InChIKey: UYTWDAUEJFFCAL-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 376.43, ALogP 3.99, HBA 3, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: MFWXTLPJAFKOSC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 247.28, ALogP 2.7, HBA 3, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): COc1ccc(-c2cc3c(=O)n(CC(=O)NCc4cccnc4)nc(C)n3n2)cc1
InChIKey: HLJDNDMNSVLXBH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 404.43, ALogP 1.59, HBA 8, HBD 1, PSA 103.41, QED 0.52
Compound (SMILES): COc1c(C)cc(Br)cc1C(=O)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1
InChIKey: SEGLAWATTIYIHB-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 508.42, ALogP 4.98, HBA 4, HBD 1, PSA 61.88, QED 0.53
Compound (SMILES): O=C(c1ccccc1)N1CCN(C(=S)NCCc2ccccc2)CC1
InChIKey: GVEWQDMEMCKFIT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.49, ALogP 2.56, HBA 2, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): Cc1ccc2[nH]nc(C(=O)N3CCCC(C(=O)c4ccc(Cl)cc4)C3)c2c1
InChIKey: MGZKLERXCKVDRD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 381.86, ALogP 4.26, HBA 3, HBD 1, PSA 66.06, QED 0.69
Compound (SMILES): COCCCN1C(=O)C2C(C(=O)Nc3cc(C)cc(C)c3)C3C=CC2(O3)C1C(=O)NC1CCCCC1
InChIKey: RGXGKLJAESVPGG-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 495.62, ALogP 2.88, HBA 5, HBD 2, PSA 96.97, QED 0.43
Compound (SMILES): CCOc1ccc(N(CC(=O)NCCOc2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: ZNNARAAQVMYMFT-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 468.58, ALogP 3.78, HBA 5, HBD 1, PSA 84.94, QED 0.43
Compound (SMILES): CCC(C)NCCOc1ccccc1C.O=C(O)C(=O)O
InChIKey: VHFZTJUAHHMLNF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 207.32, ALogP 2.76, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): Cc1csc(SCC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1
InChIKey: MYAVWDWCPDAHTF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.53, ALogP 2.45, HBA 7, HBD 0, PSA 76.57, QED 0.55
Compound (SMILES): COC(=O)C(C(=O)Nc1ccc(OC)cc1)C1CCCCCC1
InChIKey: UGKFSFWEMDJRIF-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 319.4, ALogP 3.39, HBA 4, HBD 1, PSA 64.63, QED 0.51
Compound (SMILES): O=C(OCc1cccc([N+](=O)[O-])c1)c1cccnc1Cl
InChIKey: KXMKFSVIJUWWSF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.68, ALogP 3, HBA 5, HBD 0, PSA 82.33, QED 0.37
Compound (SMILES): CC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1ccccc1C
InChIKey: LCWFGQXQIBCKSX-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 330.39, ALogP 3.8, HBA 4, HBD 1, PSA 76.11, QED 0.93
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(-c3cc(C)c(C)cc3O)[nH]n2)cc1OC
InChIKey: HFTOYQMRSXCBIE-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 395.46, ALogP 3.39, HBA 5, HBD 3, PSA 96.47, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)NC1CCCC1
InChIKey: SLFOTQIGIXJPPD-SOFGYWHQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A assessed as inhibition of kyneuramine conversion to 4-hydroxyquinoline after 20 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.3, ALogP 2.49, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): COc1ccc(NC2CCCN(C(=O)c3ccccc3C(F)(F)F)C2)cc1
InChIKey: DJWSWRJWIPXLHY-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  75150 nM (pChEMBL 4.124000072479248)
Descriptors: MW 378.39, ALogP 4.43, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): COc1cc(NC(=O)c2nccn2C)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: XIFWDNXQRCQEKK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 418.38, ALogP 3.95, HBA 5, HBD 2, PSA 85.25, QED 0.66
Compound (SMILES): NC(=NO)c1nc(N2CCCC2)nc(N(c2ccccc2)c2ccccc2)n1
InChIKey: DFIBKKCZVMHTRL-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 375.44, ALogP 3.04, HBA 7, HBD 2, PSA 103.76, QED 0.31
Compound (SMILES): Cc1cccc(C)c1NC(=O)COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIKey: NXNODTTYFRMCBL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 397.43, ALogP 3.61, HBA 6, HBD 1, PSA 101.78, QED 0.45
Compound (SMILES): Cc1cnc(NC(=O)c2sc3ccccc3c2Cl)s1
InChIKey: PETQNGKAFAHVEX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 308.82, ALogP 4.57, HBA 4, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CC1CCCN(Cc2c(O)ccc3c4c(c(=O)oc23)CCCC4)C1
InChIKey: JZGHSGDMSTWICS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.42, ALogP 3.61, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): COc1ccc(OC)c(-n2c(=O)c3ccccc3c3ccccc3c2=O)c1
InChIKey: WJWLLHNCKPUFJY-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 30230 nM (pChEMBL 4.519999980926514)
Descriptors: MW 359.38, ALogP 3.52, HBA 5, HBD 0, PSA 57.53, QED 0.56
Compound (SMILES): CCOC(=O)C(C)Sc1nc(=O)n2ccccc2n1
InChIKey: INTSQZUMZLIXHH-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 279.32, ALogP 1.13, HBA 7, HBD 0, PSA 73.56, QED 0.62
Compound (SMILES): Cc1ccc(N(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)c(C)c1
InChIKey: UBPWTMRTAPQRQH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 458.97, ALogP 5.15, HBA 4, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)NCc1ccco1
InChIKey: NZRBXNOUPDCKPQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 412.51, ALogP 3.05, HBA 4, HBD 2, PSA 88.41, QED 0.54
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)Cc1ccccc1[N+](=O)[O-]
InChIKey: GCDNKOMKMUVTPZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.35, ALogP 2.58, HBA 7, HBD 1, PSA 117, QED 0.45
Compound (SMILES): COc1ccc(/C=C2/Sc3ccc(C(=O)NCCCN4CCOCC4)cc3NC2=O)cc1OC
InChIKey: DOKBOXQBDXUACD-HZHRSRAPSA-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 483.59, ALogP 3.24, HBA 7, HBD 2, PSA 89.13, QED 0.44
Compound (SMILES): CCCC(=O)Oc1ccc(C2NC(=O)c3ccccc3O2)cc1OC
InChIKey: LMYKVWZXWLGRLD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 341.36, ALogP 3.22, HBA 5, HBD 1, PSA 73.86, QED 0.67
Compound (SMILES): COc1cccc(CN(C)C(=O)c2cc(-c3cccs3)nc3ccccc23)c1
InChIKey: USMZCNQQHNSQOQ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 388.49, ALogP 5.24, HBA 4, HBD 0, PSA 42.43, QED 0.47
Compound (SMILES): CCn1ccnc1CN(C)C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl
InChIKey: CQFAONZJDRXPQM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.9, ALogP 2.04, HBA 5, HBD 1, PSA 70.47, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C(=O)NCC2(c3ccc(OC)cc3)CCOCC2)cc1
InChIKey: LKDAAJYZVHHUDW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 440.5, ALogP 2.68, HBA 6, HBD 2, PSA 102.96, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1C(=O)O
InChIKey: QMQPEJUURFYMPP-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 327.36, ALogP 1.18, HBA 4, HBD 2, PSA 111.98, QED 0.86
Compound (SMILES): COC(=O)c1cn(NC(=O)C2CCCO2)c(=O)c2ccccc12
InChIKey: FSPOHZKCHRMKLF-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 316.31, ALogP 1.04, HBA 6, HBD 1, PSA 86.63, QED 0.85
Compound (SMILES): Cc1ccccc1CN(c1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1)S(C)(=O)=O
InChIKey: OJHYWCNIXIGDGX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 517.61, ALogP 4.74, HBA 5, HBD 2, PSA 108.72, QED 0.33
Compound (SMILES): Nc1ccc(-c2c[nH]cn2)cc1[N+](=O)[O-]
InChIKey: GMDRZPXZLMEHPZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 204.19, ALogP 1.57, HBA 4, HBD 2, PSA 97.84, QED 0.44
Compound (SMILES): O=C(NNC(=S)Nc1ccc(Cl)cc1)c1cccs1
InChIKey: MQTNFBSSJBEYNX-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 311.82, ALogP 3.03, HBA 3, HBD 3, PSA 53.16, QED 0.59
Compound (SMILES): CCc1ccccc1Nc1cc(C(=O)NCc2ccccn2)c2ccccc2n1
InChIKey: MNEILOBVRCULOW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.47, ALogP 4.87, HBA 4, HBD 2, PSA 66.91, QED 0.5
Compound (SMILES): O=C(NNC(=S)NCc1ccco1)c1cccs1
InChIKey: WTFWDCBUBGAVJV-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 281.36, ALogP 1.65, HBA 4, HBD 3, PSA 66.3, QED 0.59
Compound (SMILES): COc1cccc(-c2cc3c(-n4cccc4)ncnc3o2)c1
InChIKey: SVAYTUAYBODSFR-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 291.31, ALogP 3.69, HBA 5, HBD 0, PSA 53.08, QED 0.58
Compound (SMILES): Cc1nc(-c2ccc(NC(=O)c3ccc(Br)o3)cc2)cs1
InChIKey: QKLDLURNVHPAKF-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 363.24, ALogP 4.73, HBA 4, HBD 1, PSA 55.13, QED 0.73
Compound (SMILES): CN=C(S)NNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: UBCFKUVIBIYVSU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 277.27, ALogP 1.86, HBA 2, HBD 3, PSA 53.49, QED 0.32
Compound (SMILES): Cc1c(CBr)[n+]([O-])c2c([n+]1[O-])C(Br)CCC2Br
InChIKey: SJFFCHWYKKXQSL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.92, ALogP 2.82, HBA 2, HBD 0, PSA 53.88, QED 0.39
Compound (SMILES): CCOC(=O)Cn1nc(-c2ccccc2)c2cnc3ccc(CC)cc3c21
InChIKey: UICMPPGVEDBMKM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 359.43, ALogP 4.38, HBA 5, HBD 0, PSA 57.01, QED 0.5
Compound (SMILES): CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(C(=O)CNC(C)=O)C1
InChIKey: LZNLTHYLZRDJIR-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 376.45, ALogP 1.55, HBA 5, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)OCCO3)sc2ncnc(N3CCc4ccccc4C3)c12
InChIKey: LDKOXAQDVXOAQI-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 450.56, ALogP 3.54, HBA 7, HBD 0, PSA 67.79, QED 0.59
Compound (SMILES): CCCc1nc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc2n1
InChIKey: YRIYLTAWRNXAEK-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 422.55, ALogP 4.15, HBA 6, HBD 1, PSA 67.35, QED 0.46
Compound (SMILES): CCOc1cc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)c(OCC)cc1-n1cnnn1
InChIKey: CEWMJELRMVUVSU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 477.54, ALogP 2, HBA 10, HBD 1, PSA 126.69, QED 0.42
Compound (SMILES): CCN1CCN(CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)C1=O
InChIKey: YQZDJHFHBMLSBM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.2, ALogP 1.62, HBA 3, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)Nc1ncccn1
InChIKey: WXPMWHWNOBJOKR-AATRIKPKSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 259.7, ALogP 2.78, HBA 3, HBD 1, PSA 54.88, QED 0.86
Compound (SMILES): COc1ccc(N(CC(=O)NCc2ccco2)S(C)(=O)=O)cc1Cl
InChIKey: HOOHHEAIYAGGPH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 372.83, ALogP 2.02, HBA 5, HBD 1, PSA 88.85, QED 0.8
Compound (SMILES): CCOc1ccc(N2C(=O)CC(Sc3nc(CC(C)C)ccc3C#N)C2=O)cc1
InChIKey: NKNHTJQLDSYCIU-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 409.51, ALogP 3.97, HBA 6, HBD 0, PSA 83.29, QED 0.64
Compound (SMILES): Cc1cc(O)nc(SCc2nc3ccccc3s2)n1
InChIKey: VPOWQEPTYFSEBR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 289.38, ALogP 3.39, HBA 6, HBD 1, PSA 58.9, QED 0.59
Compound (SMILES): COC(=O)c1cc(NC(S)=NCc2ccc(Cl)cc2)cc(C(=O)OC)c1
InChIKey: SAZCDPJJLOVUDB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.86, ALogP 3.81, HBA 5, HBD 2, PSA 76.99, QED 0.35
Compound (SMILES): CC1Cc2ccccc2N1Cc1nc(O)c2ccc(C(F)(F)F)cc2n1
InChIKey: YOEGERCJLNWCLX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.35, ALogP 4.31, HBA 4, HBD 1, PSA 49.25, QED 0.74
Compound (SMILES): CCOC(=O)C1(CCSC)NC(c2ccco2)C2C(=O)N(CC)C(=O)C21
InChIKey: IDDFSPWSCZSHEQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.47, ALogP 1.6, HBA 7, HBD 1, PSA 88.85, QED 0.57
Compound (SMILES): CCOC(=O)C(=O)/C(=C\N(C)C)c1onc(-c2c(F)cccc2Cl)c1C(=O)OC
InChIKey: QDHWUSVTPZHUDS-MDZDMXLPSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 424.81, ALogP 2.96, HBA 8, HBD 0, PSA 98.94, QED 0.38
Compound (SMILES): CCN(CC)c1ccc(N2C(=O)/C(=C/c3nc4ccccc4[nH]3)SC2=S)cc1
InChIKey: GEFMNLSCWULCEN-AQTBWJFISA-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 408.55, ALogP 4.81, HBA 5, HBD 1, PSA 52.23, QED 0.48
Compound (SMILES): NC(=O)COC(=O)CSc1cccc2cccc(Cl)c12
InChIKey: NZKHAGGNRKTFGF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 309.77, ALogP 2.61, HBA 4, HBD 1, PSA 69.39, QED 0.68
Compound (SMILES): O=C(c1cccc2ccccc12)C1CCCN(C(=O)CCCn2cncn2)C1
InChIKey: MINNICQWVZSYRA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 3.33, HBA 5, HBD 0, PSA 68.09, QED 0.62
Compound (SMILES): CN(C)c1oc(-c2cccs2)nc1C#N
InChIKey: VZDJMFFETUCXAF-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 219.27, ALogP 2.34, HBA 5, HBD 0, PSA 53.06, QED 0.78
Compound (SMILES): COCC(C)NC(=O)C1c2ccccc2Oc2ccccc21
InChIKey: WQXAKWGCQICCTF-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 297.35, ALogP 3.08, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): O=C(Nc1nccs1)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: OYPLNKZVSKRHMR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.42, ALogP 3.23, HBA 5, HBD 1, PSA 76.13, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1-n1c(SCC(=O)Nc2ccc(F)cc2Cl)nc2ccccc2c1=O
InChIKey: WMZCEOSXYHLFHB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 561.06, ALogP 4.47, HBA 7, HBD 1, PSA 101.37, QED 0.26