lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC12CN3CC(C)(CN(C1)C3c1cc(Br)ccc1O)C2=O
InChIKey: ZXTWBPVQUCJZQS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.24, ALogP 2.38, HBA 4, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): CCCn1c(=O)c2ccccc2n2c(SCCOc3ccccc3F)nnc12
InChIKey: NXYFFVNIUICTNI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.46, ALogP 3.76, HBA 7, HBD 0, PSA 61.42, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)C2CCCCC2)cc1OC
InChIKey: OEOYJDNICKHIML-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 436.53, ALogP 2.94, HBA 6, HBD 1, PSA 98.08, QED 0.65
Compound (SMILES): Cc1ccccc1CS/C(Nc1ccccc1C)=C(\C#N)C(N)=O
InChIKey: HYNWODXYFZKHDZ-KNTRCKAVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 337.45, ALogP 3.87, HBA 4, HBD 2, PSA 78.91, QED 0.62
Compound (SMILES): COc1ccccc1CNc1ncncc1-c1ccccc1C
InChIKey: PPSCWCCFVLLOKJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.38, ALogP 4.07, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): CCOc1ccc(-n2c(C)nc3cc(C(=O)NC4CCCC4)ccc32)cc1
InChIKey: LSBDBYFOLODDNJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.46, ALogP 4.41, HBA 4, HBD 1, PSA 56.15, QED 0.73
Compound (SMILES): CC(OC(=O)c1ccco1)C(=O)NC1CCCCC1
InChIKey: AALAMDHRAXQYQW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 265.31, ALogP 2.27, HBA 4, HBD 1, PSA 68.54, QED 0.85
Compound (SMILES): CCOC(=O)c1c(C)cc(O)cc1O
InChIKey: UQSRXQMIXSZGLA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 196.2, ALogP 1.58, HBA 4, HBD 2, PSA 66.76, QED 0.7
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)C(C)C)c(O)n1
InChIKey: IIJXBDLZLHZAQC-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 229.3, ALogP 1.59, HBA 4, HBD 1, PSA 67.26, QED 0.84
Compound (SMILES): O=C(CCn1nc(-c2ccccc2)c2ccccc2c1=O)NCC1CCCO1
InChIKey: BSIDWOSBIXXNBL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 377.44, ALogP 2.75, HBA 5, HBD 1, PSA 73.22, QED 0.72
Compound (SMILES): CCOc1ccc(CNC(=O)CCC(=O)N2CCSc3ccccc32)cc1
InChIKey: GCTTUUFBULJIMB-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 384.5, ALogP 3.62, HBA 4, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): Cc1ccc(CS(=O)(=O)CCC(=O)NCc2ccccc2Cl)cc1
InChIKey: LJYZYKGTHNUAHE-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 365.88, ALogP 3.27, HBA 3, HBD 1, PSA 63.24, QED 0.82
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccc(Cl)cc1
InChIKey: XXHTZOMEXOFEAE-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 436.87, ALogP 2.45, HBA 6, HBD 2, PSA 127, QED 0.69
Compound (SMILES): Cc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3cccc([N+](=O)[O-])c3)C2)cc1
InChIKey: WCKYYERUSYLGRB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 381.39, ALogP 3.45, HBA 5, HBD 1, PSA 113.11, QED 0.61
Compound (SMILES): CCN(CC)c1cc(-c2ccccc2)ncn1.Cl
InChIKey: OREWQYIOPWEOET-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 227.31, ALogP 2.99, HBA 3, HBD 0, PSA 29.02, QED 0.8
Compound (SMILES): Cn1cccc1/C=C1\C(=O)NC(=O)N(CCC2=CCCCC2)C1=O
InChIKey: DQXYSIDVUYCADC-NTCAYCPXSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.38, ALogP 2.38, HBA 4, HBD 1, PSA 71.41, QED 0.52
Compound (SMILES): CCN(CC)C(=O)Oc1ccc2c(=O)c(-c3ccc(OC)cc3)coc2c1
InChIKey: LMOATXHMHJIGGK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.4, ALogP 4.31, HBA 5, HBD 0, PSA 68.98, QED 0.67
Compound (SMILES): COC(=O)C(C)N(C(=O)c1cccc2ccccc12)c1c(C)cccc1C
InChIKey: PGKLIYBZNQIVLO-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 361.44, ALogP 4.66, HBA 3, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): COc1cccc(CNC(=O)CCC2CCCN(c3cc(C)nc(N4CCCC4)n3)C2)c1
InChIKey: OODPIASNBQPUTF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 437.59, ALogP 3.71, HBA 6, HBD 1, PSA 70.59, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccc(Cl)c(Cl)c2)o1
InChIKey: GYKFWZDWSXIVOD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 443.29, ALogP 5.07, HBA 5, HBD 1, PSA 83.64, QED 0.56
Compound (SMILES): c1cc2c(cc1Nc1nc(-c3ccc4c(c3)OCO4)cs1)OCCO2
InChIKey: SJKGNGKFBYHUHE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 354.39, ALogP 4.05, HBA 7, HBD 1, PSA 61.84, QED 0.77
Compound (SMILES): CCCc1cc(C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)no1
InChIKey: MJBZMUZAEXQVAB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 328.35, ALogP 3.26, HBA 5, HBD 1, PSA 72.95, QED 0.75
Compound (SMILES): COCc1ccc(CN2CCCC(CCC(=O)NCc3ccc(C)o3)C2)o1
InChIKey: GOJTWSLPNKAQJZ-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 374.48, ALogP 3.64, HBA 5, HBD 1, PSA 67.85, QED 0.73
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: NHRMROBVFHFIQS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.49, ALogP 3.33, HBA 5, HBD 1, PSA 79.37, QED 0.74
Compound (SMILES): Cc1ccc(C)n1NC(=O)c1cccs1
InChIKey: YHRPLDJZBVUBBP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 220.3, ALogP 2.55, HBA 3, HBD 1, PSA 34.03, QED 0.83
Compound (SMILES): Clc1cc(Cl)cc(Nc2ncnc(-n3cccc3)n2)c1
InChIKey: VLFHXTUERUHJPB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 306.16, ALogP 3.71, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21.O=CO
InChIKey: UVAVGXBRXKPRIC-JJFNIBKESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 442.6, ALogP 2.31, HBA 4, HBD 3, PSA 90.54, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCC1CCCO1
InChIKey: NBQUAKXLTFLOAI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 306.37, ALogP 1.6, HBA 6, HBD 2, PSA 79.67, QED 0.64
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCC(C(N)=O)CC1)c1ccc(Oc2ccccc2)cc1
InChIKey: VATJQVNUAJMGHW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 431.51, ALogP 1.97, HBA 5, HBD 1, PSA 110.01, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cccnc3)C2=O)cc1
InChIKey: NLPFFXYTZOVLFK-DHDCSXOGSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.35, ALogP 1.92, HBA 4, HBD 2, PSA 91.4, QED 0.66
Compound (SMILES): O=C(Nc1nnc(-c2ccco2)s1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: UWADGNMQMAAGHY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.95, ALogP 3.49, HBA 7, HBD 1, PSA 105.4, QED 0.63
Compound (SMILES): CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@@]21C
InChIKey: MPDGHEJMBKOTSU-YWHNDSPTSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 470.69, ALogP 6.41, HBA 3, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1Br
InChIKey: PLZVJNQAZLIJEI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 470.36, ALogP 2.92, HBA 4, HBD 1, PSA 69.72, QED 0.73
Compound (SMILES): O=S(=O)(NCCC1=CCCCC1)c1ccccc1Cl
InChIKey: KKRAGUWMSHYNEP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.82, ALogP 3.51, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): COc1cccc(C#Cc2c(C=O)n(C)c3ccccc23)c1
InChIKey: ZUWIEZZAXOYGJL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 289.33, ALogP 3.4, HBA 3, HBD 0, PSA 31.23, QED 0.53
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccncc1)N(Cc1ccc(F)cc1)C(=O)c1ccccn1
InChIKey: QCLFCTWAJBLFIU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 446.53, ALogP 4.45, HBA 4, HBD 1, PSA 75.19, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCCn2c(=O)[nH]c3ccc(Br)cc3c2=O)cc1
InChIKey: JJRFCTOCEBAFGD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 509.38, ALogP 1.24, HBA 6, HBD 3, PSA 144.12, QED 0.42
Compound (SMILES): COc1ccc(/C=C(\NC(=O)c2cccs2)C(=O)Nc2cccc3ccccc23)cc1OC
InChIKey: OKDFXMPFSYSGRE-QNGOZBTKSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 458.54, ALogP 5.33, HBA 5, HBD 2, PSA 76.66, QED 0.37
Compound (SMILES): COc1ccc(OC)c(NC(=O)COC(=O)COc2ccc(Nc3ccccc3)cc2)c1
InChIKey: MZGWOEIXFCVYRZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.46, ALogP 4.01, HBA 7, HBD 2, PSA 95.12, QED 0.46
Compound (SMILES): O=S(=O)(c1cc(Cl)ccc1Cl)n1cccn1
InChIKey: DRWQSJPTDFPFIY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.13, ALogP 2.43, HBA 4, HBD 0, PSA 51.96, QED 0.85
Compound (SMILES): O=C(COc1ccc(F)cc1Br)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIKey: MUZJCEFKUWICQQ-MDWZMJQESA-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 483.36, ALogP 3.11, HBA 4, HBD 0, PSA 66.92, QED 0.63
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)o1
InChIKey: XAXDNIFLACMQKA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.47, ALogP 4.49, HBA 8, HBD 1, PSA 94.05, QED 0.48
Compound (SMILES): CSc1ccccc1NC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C
InChIKey: IAZSPOGSDPWBKX-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 340.79, ALogP 3.11, HBA 6, HBD 1, PSA 90.06, QED 0.51
Compound (SMILES): CCC(=O)NC(=S)Nc1ccccc1C(=O)OC
InChIKey: FTTRSCJYVWNKOU-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 266.32, ALogP 1.7, HBA 4, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): Cn1c(S)nnc1Cc1cccs1
InChIKey: YETVNCCVPUJBQA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 211.31, ALogP 1.76, HBA 5, HBD 1, PSA 30.71, QED 0.77
Compound (SMILES): COc1ccc(CCNC(=O)Cn2cnc3sc(C)c(-c4ccc(F)cc4)c3c2=O)cc1OC
InChIKey: IDXDVUFXPJJITI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 481.55, ALogP 3.95, HBA 7, HBD 1, PSA 82.45, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1
InChIKey: NHBWHHYIPQSIIC-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 432.9, ALogP 3.45, HBA 5, HBD 1, PSA 84.94, QED 0.65
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)o1)c1ccccc1
InChIKey: LTQOBSXMGJZRCC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 286.31, ALogP 3.3, HBA 6, HBD 0, PSA 69.13, QED 0.53
Compound (SMILES): C=C(Br)CN1CCN(CC(=C)Br)CC1
InChIKey: JHMSPOLNLUCQQG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 324.06, ALogP 2.42, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): CCC(CC)C(=O)Nc1nnc(SCC(=O)NC2CCCCC2)s1
InChIKey: UMUSSVMXQGCCRP-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 370.54, ALogP 3.45, HBA 6, HBD 2, PSA 83.98, QED 0.54
Compound (SMILES): Cn1c(NCc2ccccc2)cc(=O)n(C)c1=O
InChIKey: IASNJHQWQYIVJS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 245.28, ALogP 0.7, HBA 5, HBD 1, PSA 56.03, QED 0.87
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)Cn2ncc3c4cc(C)ccc4nc-3c2O)C1
InChIKey: HCVSKGSCZYSJFG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 396.45, ALogP 2.35, HBA 7, HBD 1, PSA 97.55, QED 0.68
Compound (SMILES): CCC1=Nc2cc(C(=O)NCC(C)c3ccccc3)ccc2Sc2ccc(C)cc21
InChIKey: JPEZJNQKULHEGA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.57, ALogP 6.52, HBA 3, HBD 1, PSA 41.46, QED 0.52
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNC(=O)c2ccc(Br)cc2)c1C
InChIKey: XDPDTQDQKRIPKT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.3, ALogP 2.73, HBA 6, HBD 2, PSA 114.56, QED 0.46
Compound (SMILES): Cc1ccc(CN2CC(C(=O)N3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)CC2=O)cc1
InChIKey: IINPVQKFFCRGMO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 483.63, ALogP 3, HBA 4, HBD 0, PSA 78, QED 0.63
Compound (SMILES): CC12CCC(C(=O)NCc3ccccc3)(OC1=O)C2(C)C
InChIKey: SMYNVIGGLFMVPF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 287.36, ALogP 2.42, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): COc1ccc(C(=O)NNC(=O)c2cnccn2)cc1[N+](=O)[O-]
InChIKey: UKXHVZXUEMSSKH-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 = 1717 nM (pChEMBL 5.760000228881836)
Descriptors: MW 317.26, ALogP 0.47, HBA 7, HBD 2, PSA 136.35, QED 0.62
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCc1ccc(Cl)cc1)cn2C
InChIKey: KPWWFDGRKBOVLJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 461.97, ALogP 3.15, HBA 5, HBD 1, PSA 88.48, QED 0.58
Compound (SMILES): O=C1NC(=S)N(Cc2ccc(F)cc2)C(=O)/C1=C/NNC(=O)c1ccncc1
InChIKey: VDGKWSRDZOGZOF-NTEUORMPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.41, ALogP 0.78, HBA 6, HBD 3, PSA 103.43, QED 0.3
Compound (SMILES): O=C(Nc1ccccc1N1CCCC1)c1ccc(Cl)cc1Cl
InChIKey: PVMDJOVYGCDIPX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.23, ALogP 4.85, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): Cc1ccc2oc(=O)c(-c3nc(-c4cccs4)no3)cc2c1
InChIKey: SSMFNPNJUIKRCA-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 310.33, ALogP 3.88, HBA 6, HBD 0, PSA 69.13, QED 0.53
Compound (SMILES): CCOc1ccc(CNS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)cc1
InChIKey: HNOJMGHZDXKYQL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 372.45, ALogP 3.53, HBA 5, HBD 1, PSA 81.43, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)c(Cl)c1
InChIKey: KBRBGBUHCKJAQG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.79, ALogP 2.94, HBA 4, HBD 1, PSA 74.89, QED 0.94
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc(OCC2CCCO2)cc1
InChIKey: TWYIMLJWRSSVGU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 293.32, ALogP 2.05, HBA 4, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): CC(=O)c1sc(NC(=O)c2ccc(COc3ccccc3Cl)o2)nc1C
InChIKey: GAVBMMNFGHTSDA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.85, ALogP 4.73, HBA 6, HBD 1, PSA 81.43, QED 0.61
Compound (SMILES): CCOc1ccc(CCNC(=O)c2cc3cc4ccc(OC)cc4nc3s2)cc1OCC
InChIKey: XDTUQUGPRPYMCA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 450.56, ALogP 5.23, HBA 6, HBD 1, PSA 69.68, QED 0.38
Compound (SMILES): CCN(CC)C(=O)c1ccc(NC(=O)CSc2nnnn2-c2cc(OC)ccc2OC)cc1
InChIKey: AFQOFXNNFDTXHC-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 470.56, ALogP 2.89, HBA 9, HBD 1, PSA 111.47, QED 0.45
Compound (SMILES): CCOC(=O)COn1c(=O)c(-c2ccc(Cl)cc2)[n+]([O-])c2ccccc21
InChIKey: GAGQDVBHRIMRLE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.78, ALogP 1.95, HBA 6, HBD 0, PSA 84.47, QED 0.39
Compound (SMILES): O=C1CN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C(c2ccc(F)cc2)c2cc(F)ccc2N1
InChIKey: ZQNZPHRCNMWYMS-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 511.55, ALogP 3.93, HBA 4, HBD 1, PSA 86.79, QED 0.58
Compound (SMILES): Cc1cc(N2CCCCC2)nc(SCc2ccc(C#N)cc2)n1
InChIKey: WHCIWFQWSPSZSV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.45, ALogP 3.94, HBA 5, HBD 0, PSA 52.81, QED 0.63
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1c1ccccn1
InChIKey: RPXAHSBAMDTATP-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 274.28, ALogP 3.04, HBA 3, HBD 0, PSA 50.27, QED 0.64
Compound (SMILES): Cc1cc(CNC(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)nn1C
InChIKey: RGDQLGHQGMQCEI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 378.41, ALogP 3.53, HBA 5, HBD 1, PSA 72.95, QED 0.58
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)C(=O)Nc1ccc2c(c1)OCO2
InChIKey: LJDYIKXLKMYDDG-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 322.32, ALogP 3.03, HBA 4, HBD 2, PSA 80.42, QED 0.57
Compound (SMILES): COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIKey: ISFIDTWBZLQQQJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 460.55, ALogP 2.57, HBA 6, HBD 1, PSA 94.17, QED 0.71
Compound (SMILES): CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)C2c2ccccc2OC)cc1
InChIKey: GSRVXHZORCPCAJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 > 93120 nM (pChEMBL 4.031000137329102)
Descriptors: MW 434.45, ALogP 4.17, HBA 7, HBD 1, PSA 102.1, QED 0.56
Compound (SMILES): COc1ccc(CN2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1OC
InChIKey: JGVVWQOHOMPFSV-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 441.55, ALogP 3.4, HBA 5, HBD 0, PSA 45.25, QED 0.69
Compound (SMILES): CCN1CCN(C(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)CC1.O=C(O)C(=O)O
InChIKey: PSZQIHCJGVJKNA-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 371.49, ALogP 1.45, HBA 6, HBD 1, PSA 62.51, QED 0.86
Compound (SMILES): COC(=O)c1ccccc1N=C(S)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2nc1O
InChIKey: QRNKONKNNMWFQN-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 515.59, ALogP 5.38, HBA 7, HBD 2, PSA 93.48, QED 0.15
Compound (SMILES): O=C(CC1(O)C(=O)N(C/C=C/c2ccccc2)c2ccccc21)c1ccccn1
InChIKey: IVCZCDMLHJBZKC-DHZHZOJOSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.44, ALogP 3.6, HBA 4, HBD 1, PSA 70.5, QED 0.66
Compound (SMILES): CC(=O)N[C@@H]1c2c(ccc3ccccc23)OC[C@@H]1COC(C)=O
InChIKey: BUBFQPZBFCTNKK-KSSFIOAISA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 313.35, ALogP 2.59, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): O=C(NCc1ccco1)[C@@H]1CSC2c3ccccc3C(=O)N21
InChIKey: QHENUKIWYFERAK-KNVGNIICSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.37, ALogP 2.17, HBA 4, HBD 1, PSA 62.55, QED 0.94
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1ccc(NC(=O)c2ccc(OC)cc2)cc1
InChIKey: AUQVHDVPCBLJQJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.47, ALogP 4.61, HBA 3, HBD 1, PSA 58.64, QED 0.64
Compound (SMILES): O=C(COc1ccccc1F)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIKey: QBZJWPKDPHNWGB-XNTDXEJSSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.46, ALogP 2.35, HBA 4, HBD 0, PSA 66.92, QED 0.74
Compound (SMILES): COc1cc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)c(C)cc1[N+](=O)[O-]
InChIKey: QMUFPPJYTCDJPR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 519.58, ALogP 3.37, HBA 8, HBD 1, PSA 145.15, QED 0.32
Compound (SMILES): COc1ccc2c(c1O)Cc1ccccc1C2=O
InChIKey: QRVPTSZEZWROEV-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 240.26, ALogP 2.54, HBA 3, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): COc1ccc(C(CNC(=O)c2oc3ccc(C)cc3c2C)N2CCCCC2)cc1
InChIKey: DMZGRAIMZVQKKA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 406.53, ALogP 5.02, HBA 4, HBD 1, PSA 54.71, QED 0.62