lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cccn(Cc2c(F)cccc2Cl)c1=O)NC1CCCCC1
InChIKey: YGNAEKDMWGIHFJ-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.85, ALogP 4.14, HBA 3, HBD 2, PSA 63.13, QED 0.84
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCc3ccc(C)cc3)c(C)o2)c1
InChIKey: WTFIOEPGBBMGJH-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 428.51, ALogP 3.2, HBA 6, HBD 1, PSA 98.5, QED 0.59
Compound (SMILES): C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccccc1OC
InChIKey: HDLQKEKTQTTWGA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.46, ALogP 3.53, HBA 8, HBD 2, PSA 97.47, QED 0.26
Compound (SMILES): CCOC(=O)C1Sc2nc(O)sc2C(c2ccc(Cl)cc2)C1C(=O)OCC
InChIKey: HFMIUQYLOXFQDO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.93, ALogP 3.85, HBA 8, HBD 1, PSA 85.72, QED 0.72
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(N3CCN(CCO)CC3)c([N+](=O)[O-])c2)cc1
InChIKey: ANCYFUHSBWZJEI-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  830 nM (pChEMBL 6.080999851226807)
Descriptors: MW 436.49, ALogP 1.52, HBA 8, HBD 2, PSA 125.25, QED 0.47
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c1
InChIKey: HUVHEVNCIMLRMZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 436.92, ALogP 3.86, HBA 4, HBD 2, PSA 103.78, QED 0.74
Compound (SMILES): COCCn1c(=O)cnc2cnc(Oc3ccccc3)nc21
InChIKey: DAYGBCPSSIHJEN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.3, ALogP 1.63, HBA 7, HBD 0, PSA 79.13, QED 0.71
Compound (SMILES): COc1cc(CN2CCC(C(=O)NC3CCCC3)CC2)cc(Br)c1O.O=C(O)C(=O)O
InChIKey: SZAWCYKAGODLFZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 411.34, ALogP 3.43, HBA 4, HBD 2, PSA 61.8, QED 0.78
Compound (SMILES): Cc1ccn2c(NC3CCCC3)c(-c3cccs3)nc2c1.Cl
InChIKey: TWCQDBPZCCRBGH-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 297.43, ALogP 4.73, HBA 4, HBD 1, PSA 29.33, QED 0.76
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Nc3nc4ccccc4n32)cc1
InChIKey: GKQXKVDOJPDFAD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.35, ALogP 2.75, HBA 6, HBD 2, PSA 88.89, QED 0.76
Compound (SMILES): CC(C)CN(CC(C)C)c1nnc(NC(=O)Cn2c(=O)oc3ccccc32)s1
InChIKey: RUGMRVINEAREKJ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 403.51, ALogP 3.2, HBA 8, HBD 1, PSA 93.26, QED 0.62
Compound (SMILES): O=C(COC(=O)/C=C/c1ccco1)NCc1ccc2c(c1)OCO2
InChIKey: MDOKZLWEMONXIG-GQCTYLIASA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 329.31, ALogP 1.88, HBA 6, HBD 1, PSA 87, QED 0.64
Compound (SMILES): Cc1ccc(-c2[nH]ncc2CNCCOc2cccnc2)cc1C
InChIKey: BXCSWKZHNUNXHI-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 322.41, ALogP 3.26, HBA 4, HBD 2, PSA 62.83, QED 0.66
Compound (SMILES): COC(=O)C1=CN(C2CC2)C=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1
InChIKey: OJFRRKLTWZHENI-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 381.35, ALogP 3.38, HBA 5, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): Cc1ccc(-c2nc3n(n2)Cc2ccccc2-3)cc1
InChIKey: QBPTUGPJJOOHAY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 247.3, ALogP 3.28, HBA 3, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): CCc1nnc(NC(=O)C(=O)NCCOC(=O)c2ccccc2)s1
InChIKey: BEFMBXNQKIKMJI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 348.38, ALogP 1.01, HBA 7, HBD 2, PSA 110.28, QED 0.46
Compound (SMILES): COc1ccccc1-n1c(N)c(C(N)=O)sc1=S
InChIKey: GDYCXQYONWDMOI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 281.36, ALogP 1.96, HBA 6, HBD 2, PSA 83.27, QED 0.84
Compound (SMILES): COC(=O)c1ccc(-c2nc(-c3cccs3)no2)cc1
InChIKey: QQUPFNWCXUVTOV-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 286.31, ALogP 3.25, HBA 6, HBD 0, PSA 65.22, QED 0.69
Compound (SMILES): CC1=C(C(=O)NCc2ccco2)C2(CCC(C)CC2)OC1=O
InChIKey: CXHZSCJJEOIRMC-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 303.36, ALogP 2.72, HBA 4, HBD 1, PSA 68.54, QED 0.87
Compound (SMILES): N#Cc1cc2c(nc1SC1CC(=O)N(c3ccccc3)C1=O)CCC2
InChIKey: UVXXUZYNGHNCFI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.42, ALogP 2.87, HBA 5, HBD 0, PSA 74.06, QED 0.8
Compound (SMILES): CCCCC(=O)Nc1cccn2ncnc12
InChIKey: PVBKJFDXXZWLNX-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 16047 nM (pChEMBL 4.789999961853027)
Descriptors: MW 218.26, ALogP 1.86, HBA 4, HBD 1, PSA 59.29, QED 0.85
Compound (SMILES): C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)c4cccs4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13
InChIKey: OGWKXZOWPAVPHV-WNLMNSNFSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 535.58, ALogP 2.46, HBA 10, HBD 0, PSA 114.81, QED 0.31
Compound (SMILES): NC(=NOC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccn1
InChIKey: HLFGOFXINHLIBE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 320.69, ALogP 2.12, HBA 6, HBD 1, PSA 120.71, QED 0.3
Compound (SMILES): COCc1nnc(NC(=O)CSc2ccccc2)s1
InChIKey: PCSNMNWDBCSFOX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 295.39, ALogP 2.42, HBA 6, HBD 1, PSA 64.11, QED 0.83
Compound (SMILES): O=[N+]([O-])c1cccc(-c2noc(-c3ccco3)n2)c1
InChIKey: ZYYUAFAEJZYDNR-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 257.21, ALogP 2.9, HBA 6, HBD 0, PSA 95.2, QED 0.53
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1cccs1
InChIKey: RRYDLCWQHPMJJS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 321.36, ALogP 4.2, HBA 5, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): Nc1ncnc(N2CCc3ccccc32)c1[N+](=O)[O-]
InChIKey: SFVKWQAXRKEGKX-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 257.25, ALogP 1.66, HBA 6, HBD 1, PSA 98.18, QED 0.65
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cccnc3s2)cc1)c1ccc(Cl)s1
InChIKey: QVZKFARLCPMITB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.93, ALogP 4.87, HBA 6, HBD 1, PSA 71.95, QED 0.52
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2sc3ccccc3c21
InChIKey: RKDLJQDBPGKHJR-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 489.53, ALogP 4.54, HBA 7, HBD 1, PSA 82.33, QED 0.38
Compound (SMILES): O=C1CC(N2CCC(Cc3ccccc3)CC2)C(=O)N1CCc1ccccc1
InChIKey: BPJBGGYFMIDYPX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.5, ALogP 3.31, HBA 3, HBD 0, PSA 40.62, QED 0.73
Compound (SMILES): Cc1ccccc1-n1nc(C)c2c(C(=O)NN)cc(-c3ccncc3)nc21
InChIKey: WKFUIGOOTWEGST-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 358.41, ALogP 2.7, HBA 6, HBD 2, PSA 98.72, QED 0.33
Compound (SMILES): Cc1cccc(Cc2cnc(N3C(=N)SC(C)C3=O)s2)c1
InChIKey: MHFJPGDMYSQGCH-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 317.44, ALogP 3.45, HBA 5, HBD 1, PSA 57.05, QED 0.94
Compound (SMILES): CCC(C)N(C(=O)COC(=O)/C=C/c1ccc(O)c(OC)c1)C1CCS(=O)(=O)C1
InChIKey: SBDYEUCTCHYIES-SOFGYWHQSA-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 425.5, ALogP 1.77, HBA 7, HBD 1, PSA 110.21, QED 0.5
Compound (SMILES): COC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccccc1)C2
InChIKey: KSWJQZNSNWPHNC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 283.33, ALogP 3.02, HBA 3, HBD 1, PSA 59.16, QED 0.86
Compound (SMILES): Cc1ccc(C)c(N=Nc2ccc(O)c3ncccc23)c1
InChIKey: PYMYOBKUNQPXCW-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 = 9843 nM (pChEMBL 5.010000228881836)
Descriptors: MW 277.33, ALogP 4.97, HBA 4, HBD 1, PSA 57.84, QED 0.67
Compound (SMILES): CC1(C)c2ccccc2N2CC(=O)NC21/C=C/c1ccco1
InChIKey: IRWOJCAOZNYVRF-MDZDMXLPSA-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 294.35, ALogP 2.92, HBA 3, HBD 1, PSA 45.48, QED 0.93
Compound (SMILES): O=C(CSc1ncnc2c1cnn2-c1ccc(F)cc1)NC1CCCC1
InChIKey: KHBNGVMEQMWCEL-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 371.44, ALogP 3.11, HBA 6, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): O=C1CC(c2cccc([N+](=O)[O-])c2)c2ccc3ccccc3c2N1
InChIKey: PZEQKGJBRUUZSW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.33, ALogP 4.22, HBA 3, HBD 1, PSA 72.24, QED 0.57
Compound (SMILES): Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1.Cl.Cl
InChIKey: VCTHNOIYJIXQLV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.96, ALogP 5.56, HBA 2, HBD 0, PSA 6.48, QED 0.56
Compound (SMILES): CCc1ccccc1OC[C@@H](O)CN[C@H]1CCc2ccccc2C1.O=C(O)C(=O)O
InChIKey: HTEVEFDMFBMFEI-FKLPMGAJSA-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 325.45, ALogP 3.14, HBA 3, HBD 2, PSA 41.49, QED 0.82
Compound (SMILES): Cc1cc2cc(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2n1C
InChIKey: KENHJKZIEBPMNF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 427.53, ALogP 2.44, HBA 5, HBD 1, PSA 80.64, QED 0.68
Compound (SMILES): COc1ccc(CNc2ncnc3sccc23)cc1
InChIKey: FJGLKCHDKKGMDH-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 271.35, ALogP 3.31, HBA 5, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): FC(F)(F)c1cccc(-c2nc3nc(Cl)c(Cl)nc3[nH]2)c1
InChIKey: BRODSJBKQDYMJU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 333.1, ALogP 4.35, HBA 3, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)Cc2nc(-c3ccc(C(=O)NCc4ccccc4)cc3)oc2C)cc1
InChIKey: SSJWOECVWYRRMS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 460.56, ALogP 4.86, HBA 5, HBD 1, PSA 89.27, QED 0.43
Compound (SMILES): CCOc1ccc(NC(=S)NC(=O)c2c(Cl)c(C)nn2C)c([N+](=O)[O-])c1
InChIKey: LPRQOGCKVPAJAY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 397.84, ALogP 2.82, HBA 7, HBD 2, PSA 111.32, QED 0.45
Compound (SMILES): COc1ccc(NC2CCCN(C(=O)c3ccccc3N3CCOCC3)C2)cc1OC
InChIKey: HIMGCRABCPOVSL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 425.53, ALogP 3.26, HBA 6, HBD 1, PSA 63.27, QED 0.77
Compound (SMILES): COc1ccc(-c2noc(CCc3ccccc3)n2)cc1
InChIKey: YSXLJBBJOHXUBE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 280.33, ALogP 3.53, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): CC(C)Cc1nc2sc3c(=O)n(N)cnc3c2c2c1COC(C)(C)C2
InChIKey: ZLCYTBMZHIFFGG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.47, ALogP 2.77, HBA 7, HBD 1, PSA 83.03, QED 0.71
Compound (SMILES): COC(=O)Cc1c(C)nc2nc(-c3ccccc3)nn2c1O
InChIKey: UQFRLXHVKSWILQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.3, ALogP 1.52, HBA 7, HBD 1, PSA 89.61, QED 0.74
Compound (SMILES): C=CCn1c(=S)[nH]c2ccccc2c1=O
InChIKey: SJUBWTIKDYWHEB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 218.28, ALogP 2.25, HBA 3, HBD 1, PSA 37.79, QED 0.62
Compound (SMILES): CCN(CC)C(=O)C1CCCN(c2ncnc3c2cnn3-c2ccc(Cl)cc2)C1
InChIKey: JWMGAPYNWOHIEK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 412.93, ALogP 3.55, HBA 6, HBD 0, PSA 67.15, QED 0.64
Compound (SMILES): CCCN1CCC(=O)N([C@H](CSc2ccccc2)c2ccccc2)CC1
InChIKey: HWOIOHSHZYFHDC-OAQYLSRUSA-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 368.55, ALogP 4.46, HBA 3, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): O=C1O/C(=C/c2ccccc2)N=C1c1ccccc1
InChIKey: LDVFFQFWQPYFSE-SDNWHVSQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 249.27, ALogP 3.03, HBA 3, HBD 0, PSA 38.66, QED 0.77
Compound (SMILES): CSc1nc(N(CCO)CCO)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4
InChIKey: FFTCERLLXSWOKT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 442.57, ALogP 3.5, HBA 9, HBD 2, PSA 95.51, QED 0.33
Compound (SMILES): Cc1ccc(NC(=S)N2CCC(c3nc4ccccc4s3)CC2)cc1C
InChIKey: PXPDQLFFTMJSNY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.57, ALogP 5.49, HBA 3, HBD 1, PSA 28.16, QED 0.59
Compound (SMILES): O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)CCO2
InChIKey: RTMMNJSQGKLNGB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.77, ALogP 3.08, HBA 3, HBD 1, PSA 55.4, QED 0.95
Compound (SMILES): CCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1Cc1ccccc1
InChIKey: UOFNJMXRPWEHEW-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 405.52, ALogP 4.47, HBA 6, HBD 0, PSA 57.01, QED 0.5
Compound (SMILES): COc1ccccc1C1CC(=O)Nc2cc3c(cc21)OCCO3
InChIKey: MEZROCVQJVUKOP-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 311.34, ALogP 2.94, HBA 4, HBD 1, PSA 56.79, QED 0.93
Compound (SMILES): Cc1ccc(C(c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCN(c3ncccn3)CC2)cc1
InChIKey: YKSUKAWELXYLER-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 504.62, ALogP 2.42, HBA 10, HBD 0, PSA 110, QED 0.37
Compound (SMILES): C/C=C(/C)C(=O)OC(C)(C)[C@@H]1Cc2c(ccc3ccc(=O)oc23)O1
InChIKey: JRIBPWOXWIRQOQ-GHAIFCDISA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 328.36, ALogP 3.38, HBA 5, HBD 0, PSA 65.74, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)C(C)OC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)cc1
InChIKey: UMIOVTAXDWCIGT-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 474.49, ALogP 4.26, HBA 5, HBD 2, PSA 101.57, QED 0.5
Compound (SMILES): O=C(COc1cccc2c1CCN(Cc1ccc(Br)cc1)C2=O)NCc1ccco1
InChIKey: RRUYURWMIBZUQP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.34, ALogP 3.94, HBA 4, HBD 1, PSA 71.78, QED 0.57
Compound (SMILES): Cc1nc(CC(=O)c2c(C)cc(O)cc2O)cs1
InChIKey: ZUYKDMHNQSQJCA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 263.32, ALogP 2.6, HBA 5, HBD 2, PSA 70.42, QED 0.83
Compound (SMILES): CC1CCN(C(=S)c2cn(Cc3ccccc3F)c3ccccc23)CC1
InChIKey: PRKHOEQTRRWUGV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.51, ALogP 5.24, HBA 2, HBD 0, PSA 8.17, QED 0.59
Compound (SMILES): COc1ccccc1-c1nnc(SCC(=O)NCc2c(C)c(Cl)cc(C(C)C)c2O)o1
InChIKey: CTGWINJZZRMVHV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 461.97, ALogP 4.94, HBA 7, HBD 2, PSA 97.48, QED 0.46
Compound (SMILES): Clc1cccc2sc(N3CCN(c4ccccc4)CC3)nc12
InChIKey: XFUSOUZKMFKPKM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 329.86, ALogP 4.28, HBA 4, HBD 0, PSA 19.37, QED 0.7
Compound (SMILES): O=C1Cc2ccccc2Sc2ccccc21
InChIKey: IEIUIKHMVGQHBH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 226.3, ALogP 3.58, HBA 2, HBD 0, PSA 17.07, QED 0.68
Compound (SMILES): CCN1C(=O)/C(=C/c2cccc(OC)c2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])SC1=S
InChIKey: LGCMVDLTQWHUBD-SXGWCWSVSA-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 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 461.48, ALogP 4.53, HBA 9, HBD 0, PSA 125.05, QED 0.25
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2nnn(CCc3ccccc3)c2N)c1
InChIKey: GVPUZAAIOHLOEW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 367.41, ALogP 2.37, HBA 7, HBD 2, PSA 104.29, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)CN2C(=O)c3ccccc3Sc3ccc(C(=O)N4CCOCC4)cc32)c(OC)c1
InChIKey: JFPNCLUHHYWUSR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 533.61, ALogP 3.93, HBA 7, HBD 1, PSA 97.41, QED 0.51
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(-c3cc(C)no3)cc2)cc(OC)c1
InChIKey: PAQOYDISPABHMY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.42, ALogP 3.47, HBA 6, HBD 1, PSA 90.66, QED 0.71
Compound (SMILES): CCOC(=O)C1=C(O)c2ccccc2C(=O)/C1=C\c1ccc(C)cc1
InChIKey: XKJNCIIGYRXXCE-ATVHPVEESA-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 334.37, ALogP 4.11, HBA 4, HBD 1, PSA 63.6, QED 0.68
Compound (SMILES): Cc1ccc(C2CCN(C(=O)c3cnn(-c4ccccc4Cl)c3C3CCN(C(=O)OC(C)(C)C)CC3)C2)cc1
InChIKey: XUJJTRLZTSYQOL-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 549.12, ALogP 6.58, HBA 5, HBD 0, PSA 67.67, QED 0.37
Compound (SMILES): CCC(C)(C)N=C(S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIKey: DNZUJFYJFARAQY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 369.56, ALogP 6.16, HBA 3, HBD 2, PSA 37.28, QED 0.33
Compound (SMILES): O=C(NCC1CCCO1)c1cc2ccccc2[nH]1
InChIKey: AAHJATVXPWOZCP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 244.29, ALogP 2.08, HBA 2, HBD 2, PSA 54.12, QED 0.87
Compound (SMILES): C=CCn1nnc2sc3c(c2c1=O)CCC(C)C3
InChIKey: YKYAWNUGWOLSGV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 261.35, ALogP 2.16, HBA 5, HBD 0, PSA 47.78, QED 0.78
Compound (SMILES): Cc1ccccc1-n1c(S)nnc1-c1ccc2ccccc2n1
InChIKey: MOXHKAYPCUIFIO-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 318.41, ALogP 4.08, HBA 5, HBD 1, PSA 43.6, QED 0.57
Compound (SMILES): CC(NC(=O)NN=C(N)S)(C(F)(F)F)C(F)(F)F
InChIKey: HOLKTXAAWDFALQ-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 298.21, ALogP 1.33, HBA 2, HBD 4, PSA 79.51, QED 0.2
Compound (SMILES): Cc1nc(N2CCCCC2)c2ccsc2n1.O=C(O)C(=O)O
InChIKey: LTJWTMRPPLYORZ-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 233.34, ALogP 2.99, HBA 4, HBD 0, PSA 29.02, QED 0.76
Compound (SMILES): NC(=O)c1ccc(N)nc1
InChIKey: ZLWYEPMDOUQDBW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 137.14, ALogP -0.24, HBA 3, HBD 2, PSA 82, QED 0.56
Compound (SMILES): Cc1sc2nc(COC(=O)C(NC(=O)c3ccc(Cl)cc3Cl)C(C)C)nc(O)c2c1C
InChIKey: ZQZPJDLBOQFIKL-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 482.39, ALogP 4.82, HBA 7, HBD 2, PSA 101.41, QED 0.49
Compound (SMILES): COCCNC(=O)C1(C)C=CC2(CCCCC2)N1C(=O)c1ccccc1
InChIKey: MEMMYZDKVHBYKY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.47, ALogP 2.92, HBA 3, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): Cc1c(Br)c(O)c(Br)c2sc(=O)oc12
InChIKey: UUKUAOFWZRKMLE-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 339.99, ALogP 3.39, HBA 4, HBD 1, PSA 50.44, QED 0.8
Compound (SMILES): Cc1c(-c2nc(N)nc(Nc3ccccc3)n2)oc2ccccc12
InChIKey: WNOJMYQYKBXNCP-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 317.35, ALogP 3.92, HBA 6, HBD 2, PSA 89.86, QED 0.6
Compound (SMILES): Cc1ccn2c(Nc3ccc(C(C)C)cc3)c(-c3cccnc3)nc2c1
InChIKey: QIDLUIOASJTNDD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.45, ALogP 5.57, HBA 4, HBD 1, PSA 42.22, QED 0.53
Compound (SMILES): Cc1ccc(CCNC(=O)c2ccc(CSc3nc4ccncc4n3Cc3ccc(F)cc3)cc2)cc1
InChIKey: MKQGWQCPJUEHOX-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 510.64, ALogP 6.19, HBA 5, HBD 1, PSA 59.81, QED 0.24
Compound (SMILES): N#Cc1c(SCc2ccccc2)nc(N2CCOCC2)c2c1CCCC2
InChIKey: RWYJNOYEDNHQKP-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 365.5, ALogP 3.96, HBA 5, HBD 0, PSA 49.15, QED 0.77
Compound (SMILES): Cc1cc(C(=O)CSc2nc3ccccc3o2)c(C)n1CC1CCCO1
InChIKey: FMPHHVFXOVHBPR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 370.47, ALogP 4.4, HBA 6, HBD 0, PSA 57.26, QED 0.48
Compound (SMILES): CCC(C)(C)c1ccc(Oc2ccc(N)cc2)cc1
InChIKey: WBBJEKAHJPQRFN-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 < 160 nM (pChEMBL 6.796000003814697)
Descriptors: MW 255.36, ALogP 4.75, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): c1ccc(CSc2ncnc3c2cnn3-c2ccccc2)cc1
InChIKey: GVTLJEQKZHBPAX-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 318.41, ALogP 4.11, HBA 5, HBD 0, PSA 43.6, QED 0.42
Compound (SMILES): CCOC(=O)c1sc(NC(=O)Cc2ccc(F)cc2)nc1C
InChIKey: DBLACWJGEFYBAI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 322.36, ALogP 2.95, HBA 5, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): CCCN(C(=O)Cc1c(C(=O)O)[nH]c2ccc(Cl)cc12)c1ccc(OCC)cc1
InChIKey: ACTMDWQLBXRFEN-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 414.89, ALogP 4.9, HBA 3, HBD 2, PSA 82.63, QED 0.55
Compound (SMILES): O=C(NCc1cccs1)c1cc(-c2ccncc2)nc2ccc(Br)cc12
InChIKey: QASFACJKAKMJME-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.32, ALogP 5.05, HBA 4, HBD 1, PSA 54.88, QED 0.5