lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C(=N\c1cnc2ccccc2c1)\c1ccc2ccccc2n1
InChIKey: FOOVLXYORBIGKA-NDENLUEZSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 283.33, ALogP 4.53, HBA 3, HBD 0, PSA 38.14, QED 0.51
Compound (SMILES): O=C(CCl)N(Cc1ccccc1)c1ccccc1
InChIKey: CFSKJDUGDLZDTI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 259.74, ALogP 3.46, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): Nc1ccc(NC(=O)c2cccs2)cc1
InChIKey: JAANUULEQHTUGY-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 218.28, ALogP 2.58, HBA 3, HBD 2, PSA 55.12, QED 0.76
Compound (SMILES): CCn1cc(C2Nc3ccccc3C(=O)N2O)c(C)n1
InChIKey: XDMRESDZJIMMOY-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 272.31, ALogP 2.17, HBA 5, HBD 2, PSA 70.39, QED 0.82
Compound (SMILES): CCCSc1nc(N)nc(-c2cccs2)c1C#N
InChIKey: DHLSLRSJGIFJLJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 276.39, ALogP 3.16, HBA 6, HBD 1, PSA 75.59, QED 0.69
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)cc1
InChIKey: PDEYHKDLHVLGMQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 338.45, ALogP 4.72, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CCC(C)c1ccccc1NC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1
InChIKey: NKVPZUGKXCVNQJ-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 337.38, ALogP 4.84, HBA 3, HBD 2, PSA 88.03, QED 0.52
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(O)cc12
InChIKey: DGTIEXDBQRVGSQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 309.37, ALogP 3.88, HBA 4, HBD 1, PSA 51.46, QED 0.74
Compound (SMILES): COc1c(C)cccc1C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: IUPADRKJGYWHSJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.5, ALogP 2.34, HBA 5, HBD 1, PSA 78.95, QED 0.83
Compound (SMILES): O=C(O)CC(c1ccccc1)n1cccc1
InChIKey: GLJWRQSFZOJOLE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 215.25, ALogP 2.55, HBA 2, HBD 1, PSA 42.23, QED 0.85
Compound (SMILES): C#CCCc1ccccc1/C=[N+](/C)[O-]
InChIKey: FBCSOHBXAFPZNH-RAXLEYEMSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 28755 nM (pChEMBL 4.539999961853027)
Descriptors: MW 187.24, ALogP 1.81, HBA 1, HBD 0, PSA 26.07, QED 0.23
Compound (SMILES): Cc1cc(C)c(N=C(S)NCCCSC2CCCCC2)c(C)c1
InChIKey: VMILMBVKUUHGQE-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 350.6, ALogP 5.57, HBA 2, HBD 2, PSA 24.39, QED 0.3
Compound (SMILES): NC(=O)c1ccc(NCCc2ccccc2)c([N+](=O)[O-])c1
InChIKey: FFEPHEJMIVWUQF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 285.3, ALogP 2.35, HBA 4, HBD 2, PSA 98.26, QED 0.63
Compound (SMILES): O=C(Nc1ccccn1)c1cc(-c2cccnc2)nc2ccc(Br)cc12
InChIKey: ZPUFDSAZTIMRDP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 405.26, ALogP 4.71, HBA 4, HBD 1, PSA 67.77, QED 0.54
Compound (SMILES): COC(=O)NN=C(S)Nc1ccc(Br)cc1
InChIKey: FVAWDQADUKXFRJ-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 304.17, ALogP 2.42, HBA 3, HBD 3, PSA 62.72, QED 0.34
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2cccnc2)n1Cc1ccccc1
InChIKey: GEKDQXSPTHHANP-OUKQBFOZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.4, ALogP 4.01, HBA 4, HBD 0, PSA 47.78, QED 0.56
Compound (SMILES): CCOC(=O)c1sc2ncnc(N3CCN(c4ccc(OC)cc4)CC3)c2c1C
InChIKey: CXXDZJLDICBAAF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.52, ALogP 3.51, HBA 8, HBD 0, PSA 67.79, QED 0.59
Compound (SMILES): CC(=O)c1cc2c(cc1NS(=O)(=O)c1ccc(C)cc1)OCCO2
InChIKey: MOMQBPCWVHCLPG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 347.39, ALogP 2.77, HBA 5, HBD 1, PSA 81.7, QED 0.86
Compound (SMILES): O=C1CC(N2CCCc3ccccc32)C(=O)N1c1ccccc1Cl
InChIKey: VGYAOCKGLLWJQF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.81, ALogP 3.42, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): CC1N(C)c2cc(NC(=O)c3ccco3)ccc2C1(C)C
InChIKey: BGXNYKXTRJGWPP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.36, ALogP 3.65, HBA 3, HBD 1, PSA 45.48, QED 0.92
Compound (SMILES): COc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3cccc(F)c3)s2)cc1
InChIKey: NYFTWOGVSSOLQI-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 = 8030 nM (pChEMBL 5.090000152587891)
Descriptors: MW 436.49, ALogP 2.76, HBA 7, HBD 1, PSA 101.49, QED 0.57
Compound (SMILES): O=C(COc1ccc(F)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: VBQVQXUJHUUSJI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 327.4, ALogP 3.69, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: GBSOXXSKZPYXRW-ZHACJKMWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.36, ALogP 4.47, HBA 3, HBD 2, PSA 70.92, QED 0.54
Compound (SMILES): Cc1ccc(-c2csc3ncn(CC#N)c(=O)c23)cc1
InChIKey: ILGDIZUFDLDPCP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 281.34, ALogP 2.96, HBA 5, HBD 0, PSA 58.68, QED 0.73
Compound (SMILES): C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ccc2ccccc2c1
InChIKey: BFCPZHWEUPKSSX-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 366.45, ALogP 2.9, HBA 6, HBD 2, PSA 90.01, QED 0.4
Compound (SMILES): CN(C)c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: KLBQRVWNJNBARY-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 289.77, ALogP 4.05, HBA 2, HBD 2, PSA 44.37, QED 0.9
Compound (SMILES): Cc1ccc(NC2=C(Cl)C(=O)N(c3ccc(C)cc3)C2=O)cc1
InChIKey: VISBCDOLIBBOSG-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.78, ALogP 3.74, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): Cc1ccc(O)c(C(=O)c2cnn(C(=O)Cc3csc(C)n3)c2)c1
InChIKey: WTAJHNPXWRFBGT-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 341.39, ALogP 2.78, HBA 7, HBD 1, PSA 85.08, QED 0.74
Compound (SMILES): CN(C)c1cccc(NC(=O)CCc2ccccc2)c1
InChIKey: RWEZWIBRMZEIAH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 268.36, ALogP 3.32, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)N4CCCC(C)C4)sc3nc12
InChIKey: HUEHMZLJWZUFFT-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.44, ALogP 3.09, HBA 5, HBD 0, PSA 54.68, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)C12C(=O)Nc1ccc(Br)cc12
InChIKey: SPKWURVTNBQCAB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 451.27, ALogP 2.24, HBA 7, HBD 2, PSA 116.95, QED 0.67
Compound (SMILES): COc1ccc(N=C2C(=O)Nc3ccc(C)c(Br)c32)cc1
InChIKey: ZYQFWYWHNJCNLX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 3937 nM (pChEMBL 5.409999847412109)
Descriptors: MW 345.2, ALogP 3.84, HBA 3, HBD 1, PSA 50.69, QED 0.9
Compound (SMILES): O=C1NC(=O)N(CCC2=CCCCC2)C(=O)/C1=C\NNC(=O)c1ccccc1
InChIKey: BSOYHBVXLXBSIA-SSZFMOIBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.42, ALogP 1.77, HBA 5, HBD 3, PSA 107.61, QED 0.3
Compound (SMILES): COc1cc2c(C(=O)NCc3ccc(C)o3)cn(CC(C)C)c(=O)c2cc1OC
InChIKey: FFYWTGVQTAIHMC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 398.46, ALogP 3.51, HBA 6, HBD 1, PSA 82.7, QED 0.66
Compound (SMILES): Cc1nn(C)c(C)c1NC(=O)CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1
InChIKey: CPHAZNFZYCBFCM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 439.46, ALogP 4.62, HBA 7, HBD 1, PSA 85.84, QED 0.33
Compound (SMILES): Cc1cc(C)c2nc(N3CCC(C(=O)N4CCN(C(=O)c5ccco5)CC4)CC3)sc2c1
InChIKey: BRIRDDPTXBNOHN-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 452.58, ALogP 3.71, HBA 6, HBD 0, PSA 69.89, QED 0.61
Compound (SMILES): O=C(Cc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)Nc1ccccc1
InChIKey: RJFXEJXAJQTQDL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 339.38, ALogP 3.9, HBA 5, HBD 1, PSA 85.13, QED 0.56
Compound (SMILES): Cc1ccc(CN2C(=O)CCC2C(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: GWFZTJXAMDOJAI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 377.49, ALogP 2.83, HBA 3, HBD 0, PSA 43.86, QED 0.82
Compound (SMILES): COc1cc(NC(S)=NCc2ccco2)cc(OC)c1
InChIKey: DDSRDDBAGUXGBV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.36, ALogP 3.19, HBA 4, HBD 2, PSA 55.99, QED 0.5
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cn1)Nc1cccs1
InChIKey: MQKZYWJFTZNVSC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 287.27, ALogP 3.81, HBA 3, HBD 2, PSA 54.02, QED 0.88
Compound (SMILES): Cc1ccccc1-c1cncnc1N1CCNCC1
InChIKey: UPKNBTFIYOSOOU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 254.34, ALogP 1.86, HBA 4, HBD 1, PSA 41.05, QED 0.89
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)ccc1C
InChIKey: SAMARKHXVMCVCL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 474.59, ALogP 4.89, HBA 5, HBD 1, PSA 92.26, QED 0.41
Compound (SMILES): O=C1C2C(C(=O)N1c1ccncc1)C1C=CC2C12CC2
InChIKey: QAVCKCYIYXBEKS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.3, ALogP 1.78, HBA 3, HBD 0, PSA 50.27, QED 0.57
Compound (SMILES): N#Cc1c(N)oc(-c2ccccc2)c1-c1ccccc1
InChIKey: BPFMLOQVCKVCAT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 260.3, ALogP 4.07, HBA 3, HBD 1, PSA 62.95, QED 0.76
Compound (SMILES): Nc1nc(S)nc(O)c1-c1ccccc1
InChIKey: ZPQQTPVHDQLMHT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 219.27, ALogP 1.72, HBA 5, HBD 3, PSA 72.03, QED 0.5
Compound (SMILES): Cc1nc(SCC(O)CCl)c([N+](=O)[O-])[nH]1
InChIKey: ZWWUYKPJGJYICI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 251.69, ALogP 1.32, HBA 5, HBD 2, PSA 92.05, QED 0.36
Compound (SMILES): Cc1ccnc(NC(=O)c2sc3ccccc3c2Cl)c1
InChIKey: YGVSITNXBOVTTQ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 302.79, ALogP 4.51, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): O=C(CN1CCN(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)OCO2
InChIKey: IHSFVHMWNQTIBW-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 358.83, ALogP 3.07, HBA 5, HBD 0, PSA 42.01, QED 0.79
Compound (SMILES): CCOc1ccc2nc(NC(=O)CCC(=O)c3cccs3)sc2c1
InChIKey: CGAOBRAYWQXINI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 9839.85 nM (pChEMBL 5.010000228881836)
Descriptors: MW 360.46, ALogP 4.36, HBA 6, HBD 1, PSA 68.29, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)sc2c1
InChIKey: PTWCPRKIFCTWQM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 477.01, ALogP 4.48, HBA 7, HBD 2, PSA 83.56, QED 0.51
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)Nc3cccc([N+](=O)[O-])c3)nc2c1
InChIKey: BJJFVMUIJISVBL-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 342.38, ALogP 3.51, HBA 5, HBD 2, PSA 100.92, QED 0.42
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)Nc1cccc(Br)c1
InChIKey: SXUNYZRIGZNOBI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 468.74, ALogP 5.12, HBA 4, HBD 1, PSA 63.99, QED 0.45
Compound (SMILES): COC(=O)C1=C(CSCc2ccco2)NC(=O)NC1c1cc(C)ccc1C
InChIKey: MEOMXTKGEFSZLA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.47, ALogP 3.61, HBA 5, HBD 2, PSA 80.57, QED 0.74
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C(c1ccccc1)C(C#N)=C(N)O2
InChIKey: PRYBIJAJECYWEP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 328.38, ALogP 3.4, HBA 5, HBD 1, PSA 76.86, QED 0.78
Compound (SMILES): CC(N=C(S)NNS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1
InChIKey: NJKJUYGXSLUQBD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 391.56, ALogP 3.81, HBA 3, HBD 3, PSA 70.56, QED 0.31
Compound (SMILES): Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1
InChIKey: PWRMMGYGLMKLTP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 312.44, ALogP 3.63, HBA 3, HBD 1, PSA 51.42, QED 0.67
Compound (SMILES): Nc1cc(O)nc(SCCOc2ccccc2)n1
InChIKey: ILLCPLQLXPRYBC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 263.32, ALogP 1.94, HBA 6, HBD 2, PSA 81.26, QED 0.49
Compound (SMILES): COc1cccc(C(=O)Nc2nnc(C(C)C)s2)c1
InChIKey: UCTWNTJVBMCDCG-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 277.35, ALogP 2.92, HBA 5, HBD 1, PSA 64.11, QED 0.93
Compound (SMILES): CC(NC(=O)COc1ccccc1-c1ccccc1)c1ccccc1
InChIKey: OXZZDHLEOMDCOJ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 331.42, ALogP 4.61, HBA 2, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): Cc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1C
InChIKey: OBJQUEBUWASXNP-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 339.35, ALogP 1.93, HBA 6, HBD 1, PSA 94.19, QED 0.73
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4ccco4)n3Cc3ccco3)cc2)nc(C)n1
InChIKey: JXEGHXKTGIHCQG-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 565.64, ALogP 4.12, HBA 11, HBD 2, PSA 158.04, QED 0.24
Compound (SMILES): CCN1CCc2c(sc(NC(=S)NC(=O)c3ccco3)c2C(N)=O)C1
InChIKey: HWOPOPGWGSURMG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.48, ALogP 1.94, HBA 6, HBD 3, PSA 100.6, QED 0.7
Compound (SMILES): Clc1cccc(Nc2ncnc3c2nc2n3CCCCC2)c1
InChIKey: HOMHLYHNEZMYEU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.79, ALogP 3.95, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): O=C(NCCNc1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccccc1
InChIKey: LUJDPMMSYZQCHA-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 353.3, ALogP 3.46, HBA 4, HBD 2, PSA 84.27, QED 0.47
Compound (SMILES): O=C(COC(=O)c1cccs1)c1ccc2c(c1)OCCO2
InChIKey: YVFPHXNPPNDGRJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.32, ALogP 2.56, HBA 6, HBD 0, PSA 61.83, QED 0.64
Compound (SMILES): CCOC(=O)c1sc(-c2ccc(F)cc2)cc1N
InChIKey: ITJLBJMAHXESLV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 265.31, ALogP 3.31, HBA 4, HBD 1, PSA 52.32, QED 0.87
Compound (SMILES): COc1ccc(Nc2c(-c3ccccn3)nc3ccc(Cl)cn23)cc1
InChIKey: GLTPHYRNIMZLKK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 350.81, ALogP 4.8, HBA 5, HBD 1, PSA 51.45, QED 0.57
Compound (SMILES): O=C1c2ccccc2C(=O)c2[nH]cnc21
InChIKey: ABVGDXLCJRFCOD-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 85583 nM (pChEMBL 4.070000171661377)
Descriptors: MW 198.18, ALogP 1.19, HBA 3, HBD 1, PSA 62.82, QED 0.59
Compound (SMILES): Cc1cc(C)nc(SC2CCCCC2NS(=O)(=O)c2ccc(Cl)cc2)n1
InChIKey: QVDQGXJZOXCXMR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 411.98, ALogP 4.13, HBA 5, HBD 1, PSA 71.95, QED 0.75
Compound (SMILES): CC(=O)NCCn1c(SCC(=O)NCc2ccco2)nc2ccccc2c1=O
InChIKey: CVOLODLSAHURCY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 400.46, ALogP 1.53, HBA 7, HBD 2, PSA 106.23, QED 0.44
Compound (SMILES): Cc1nn(C)c(C)c1S(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccccc3)CC2)C1
InChIKey: UGRKKSWIDPTKJP-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 445.59, ALogP 1.79, HBA 6, HBD 0, PSA 78.75, QED 0.72
Compound (SMILES): CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(F)cc3C)cc12
InChIKey: XYIFIBGQTIXPLG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 466.49, ALogP 4.82, HBA 6, HBD 0, PSA 97.55, QED 0.39
Compound (SMILES): O=C(O)CCCCCCCCCCCc1ccccc1
InChIKey: IXEHFJJSVBVZHI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 276.42, ALogP 5.21, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CC(=O)N(C)c1ccc(OCC(O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)cc1
InChIKey: QRMUANGBMQEDNU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 457.36, ALogP 5.52, HBA 4, HBD 1, PSA 54.7, QED 0.41
Compound (SMILES): CSc1nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2s1
InChIKey: AFXACOWZTDHDGP-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 394.5, ALogP 3.59, HBA 7, HBD 1, PSA 77.52, QED 0.68
Compound (SMILES): CCCc1c(O)nc2ccccc2c1C
InChIKey: WITAVZMBKRKAHD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 201.27, ALogP 3.2, HBA 2, HBD 1, PSA 33.12, QED 0.81
Compound (SMILES): Cc1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)c(C)n1
InChIKey: HGEGZSTYXAOYQV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 285.39, ALogP 3.82, HBA 3, HBD 0, PSA 39.19, QED 0.78
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(CCC1=CCCCC1)C2=O
InChIKey: ZJWHYONKHNUCIU-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 299.33, ALogP 2.87, HBA 3, HBD 1, PSA 74.68, QED 0.68
Compound (SMILES): Cc1c(C2Nc3ccccc3N=C3CC(C)(C)CC(O)=C32)cnn1C
InChIKey: MVVMUSDUXLNKBD-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.44, ALogP 4.6, HBA 5, HBD 2, PSA 62.44, QED 0.8
Compound (SMILES): O=C(NC(=S)Nc1ccc(CN2CCCCC2)cc1)c1cccc(OCc2ccccc2)c1
InChIKey: WUHLJBQFJMHKAO-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 459.62, ALogP 5.38, HBA 4, HBD 2, PSA 53.6, QED 0.46
Compound (SMILES): Cc1ccccc1CNC(=O)c1ccccc1N
InChIKey: XHBFBMXITVTRGL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 240.31, ALogP 2.51, HBA 2, HBD 2, PSA 55.12, QED 0.81
Compound (SMILES): CCc1cc2c(O)nc(-c3ccccn3)nc2s1
InChIKey: CREYUURVAPLCCE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 257.32, ALogP 3.02, HBA 5, HBD 1, PSA 58.9, QED 0.77
Compound (SMILES): COc1ccc(-c2nc3ccccn3c2CN2CCN(c3ccccc3F)CC2)cc1
InChIKey: HWJVBJJKIFMZCH-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 416.5, ALogP 4.47, HBA 5, HBD 0, PSA 33.01, QED 0.48
Compound (SMILES): Cc1nn(CCc2nnc(S)n2C2CCCCC2)c(C)c1Br
InChIKey: JZKBXZYPPGLRQN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 384.35, ALogP 3.89, HBA 6, HBD 1, PSA 48.53, QED 0.81
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC3CCCC3)no2)cc1
InChIKey: ZTIKTYPYIBHYCX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 270.33, ALogP 3.32, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): COC(=O)CN1C2(C#N)CCCCC2CC2CCCCC21C#N
InChIKey: DLDKEYYKRGCFRJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.42, ALogP 2.77, HBA 5, HBD 0, PSA 77.12, QED 0.73
Compound (SMILES): O=C(Nc1nnc(C2CC2)s1)c1cccs1
InChIKey: BMAIIQDWWIVNCL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 251.34, ALogP 2.73, HBA 5, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(CCC(=O)O)C1c1ccccc1[N+](=O)[O-]
InChIKey: CQDKDOAWROUQMK-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 334.28, ALogP 1.35, HBA 6, HBD 2, PSA 138.05, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3cc(Cl)ccc3Oc3nc4ccccc4nc32)cc1
InChIKey: NOINQIQOKCGVPO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 439.88, ALogP 4.92, HBA 6, HBD 0, PSA 81.62, QED 0.45
Compound (SMILES): Cc1ccc(-n2nc3c(c2NC(=O)CCC2CCCCC2)C[S+]([O-])C3)cc1
InChIKey: YYAHZOCLRLDPAZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 385.53, ALogP 4.24, HBA 4, HBD 1, PSA 69.98, QED 0.78