lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cn1c(N2CCN(c3ccccc3)CC2)nc2ccccc21)c1ccccc1
InChIKey: TYDMDPQROWYMKV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 396.49, ALogP 4.25, HBA 5, HBD 0, PSA 41.37, QED 0.47
Compound (SMILES): CCCn1cc(S(=O)(=O)CC(=O)NC2CCCCC2)c2ccccc21
InChIKey: BJKPZAAPNDQKAU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.5, ALogP 3.27, HBA 4, HBD 1, PSA 68.17, QED 0.86
Compound (SMILES): Cn1c(COc2ccc3ccccc3c2)nnc1SCC(=O)O
InChIKey: VMDOFVBQYXSZHD-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 329.38, ALogP 2.72, HBA 6, HBD 1, PSA 77.24, QED 0.7
Compound (SMILES): Cc1ccc(C2(C(F)(F)F)NC(=O)N3N=C4CCCCCN4C3=C2C#N)cc1
InChIKey: GJDSWZLCOXLACV-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 389.38, ALogP 3.72, HBA 4, HBD 1, PSA 71.73, QED 0.8
Compound (SMILES): Cc1ccc(-c2csc3nc4ccc(C(=O)NCCO)cc4c(=O)n23)cc1
InChIKey: KIQADBSWDHQEPF-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 379.44, ALogP 2.61, HBA 6, HBD 2, PSA 83.7, QED 0.57
Compound (SMILES): CCOC(=O)CSc1nc2c(c(=O)n1-c1ccc(OCC)cc1)SCC2
InChIKey: NGLZTOMMJLASLG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 392.5, ALogP 2.93, HBA 8, HBD 0, PSA 70.42, QED 0.41
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(OCCCNCC(C)O)c1.O=C(O)C(=O)O
InChIKey: VQSDGGPLHHUAHI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 268.31, ALogP 1.64, HBA 5, HBD 2, PSA 84.63, QED 0.43
Compound (SMILES): O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccco1
InChIKey: DOAPLGRETNKNNZ-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 304.31, ALogP 3.27, HBA 5, HBD 1, PSA 72.95, QED 0.63
Compound (SMILES): CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCCSCc2ccco2)cc1
InChIKey: TUSUOBIRGVLMEJ-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 444.58, ALogP 3.91, HBA 5, HBD 1, PSA 79.62, QED 0.48
Compound (SMILES): O=C(C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCCCCO)O1)N1CCOCC1
InChIKey: NPJFRYTYLZKOQH-APWZRJJASA-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 429.44, ALogP 3.07, HBA 5, HBD 1, PSA 68.23, QED 0.68
Compound (SMILES): O=C(c1cccs1)N1CCN(S(=O)(=O)N2CCOCC2)CC1
InChIKey: GPOJNQGUDXMQNX-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 345.45, ALogP 0.08, HBA 5, HBD 0, PSA 70.16, QED 0.78
Compound (SMILES): O=C(c1cc(Cl)nc2ccccc12)N1CCc2ccccc2C1
InChIKey: JIDTXDQBSOZKEY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 322.8, ALogP 4.09, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): Cc1nc2ccccc2n1C1CC(=O)N(N(C)C)C1=O
InChIKey: ATBRJEQNTZWUKN-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 272.31, ALogP 1.12, HBA 5, HBD 0, PSA 58.44, QED 0.77
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCCc2ccccc21
InChIKey: ZKOOSEKUIZQMKP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.5, ALogP 3.07, HBA 3, HBD 0, PSA 57.69, QED 0.82
Compound (SMILES): Cc1csc2nc(CNC(=O)CCC(=O)O)cn12
InChIKey: SWXVHOMXUBDPGH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 267.31, ALogP 1.19, HBA 5, HBD 2, PSA 83.7, QED 0.85
Compound (SMILES): O=C(NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1)OCc1ccccc1
InChIKey: GZKMUQYTBPGZSN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.52, ALogP 4.01, HBA 5, HBD 1, PSA 57.7, QED 0.61
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N1c3ccccc3SC21
InChIKey: HWSNFTAZAWDKIW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 299.35, ALogP 3.47, HBA 4, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): CCCCNc1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-]
InChIKey: KBKNKPRDTRWITD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 253.26, ALogP 3.02, HBA 5, HBD 1, PSA 98.31, QED 0.48
Compound (SMILES): O=C(OCc1ccccc1)c1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIKey: OSXSLUSBPKFNQZ-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 356.38, ALogP 4.76, HBA 5, HBD 0, PSA 65.22, QED 0.48
Compound (SMILES): COc1cc(C=O)ccc1OCc1cccc(Br)c1
InChIKey: YWDKLAJVJRMZCI-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 321.17, ALogP 3.85, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): Cc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)c(C)n1C1CC1
InChIKey: NTEWMWDVWNCUSL-WOJGMQOQSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.42, ALogP 3.1, HBA 4, HBD 1, PSA 71.41, QED 0.67
Compound (SMILES): CC(C)/C=C1\CC/C(=C\c2ccc(N(C)C)cc2)C1=O
InChIKey: WPDRUGWTCLPNBA-JOBJLJCHSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPN1 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1424, 1448 ]
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 269.39, ALogP 4.08, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CC1CCN(S(=O)(=O)c2cccc(C(=O)N(Cc3ccccc3)c3ccccn3)c2)CC1
InChIKey: BZIKGKIQSYLQQL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 449.58, ALogP 4.35, HBA 4, HBD 0, PSA 70.58, QED 0.56
Compound (SMILES): COc1cccc(C(=O)C2CCCN(CC3=Cc4cc(OC)ccc4OC3)C2)c1
InChIKey: OZOBZXYHHIYAJK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 393.48, ALogP 4.07, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): N=C(N)Cc1ccccc1Sc1ccccc1.O=C(O)/C=C\C(=O)O
InChIKey: GXELJWIVEINJIV-BTJKTKAUSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 242.35, ALogP 3.32, HBA 2, HBD 2, PSA 49.87, QED 0.64
Compound (SMILES): Cc1cc(C(=O)CSc2nc3ccccc3[nH]2)c(C)n1CC1CCCO1
InChIKey: WFOQUMSMZJAUFC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.49, ALogP 4.14, HBA 5, HBD 1, PSA 59.91, QED 0.52
Compound (SMILES): Cc1ccc2nc(O)c3cc(C(=O)N(C)Cc4ccco4)sc3c2c1
InChIKey: WTWMZKNQPQDAHM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.42, ALogP 4.33, HBA 5, HBD 1, PSA 66.57, QED 0.6
Compound (SMILES): CCOCCOC(=O)NCCCCCCNC(=O)OCCOCC
InChIKey: FCTSFTNONMILDD-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 348.44, ALogP 2.07, HBA 6, HBD 2, PSA 95.12, QED 0.44
Compound (SMILES): O=C1C(=Cc2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)c2ccccc21
InChIKey: FNXJVTNJDQJRSP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: Fluorescence Polarization Dose Response Assay for TR3-Based Bcl-B Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1240, 748, 432 ]
Measurement: EC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 397.86, ALogP 5.81, HBA 3, HBD 0, PSA 39.07, QED 0.32
Compound (SMILES): Cc1ccsc1C1CC(=O)OC2=C1C(=O)CC(C)(C)C2
InChIKey: HOMDTHLAZPJLIY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 290.38, ALogP 3.73, HBA 4, HBD 0, PSA 43.37, QED 0.74
Compound (SMILES): Cc1cc2cc(CNC(=O)COc3ccccc3)ccc2n1C
InChIKey: YPFLGYCXKAHFLY-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 308.38, ALogP 3.18, HBA 3, HBD 1, PSA 43.26, QED 0.79
Compound (SMILES): Cc1ccc(C)c(Oc2cc(F)nc(N)n2)c1
InChIKey: JKRIMACKJUDJRN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 233.25, ALogP 2.61, HBA 4, HBD 1, PSA 61.03, QED 0.81
Compound (SMILES): N=C(NOC(=O)COc1ccc(Br)cc1Cl)c1ccncc1
InChIKey: PZAODWFSPUCPHP-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 384.62, ALogP 2.95, HBA 5, HBD 2, PSA 84.3, QED 0.48
Compound (SMILES): Cc1c(C(=O)/C=C/N(C)C)nnn1-c1ccc(F)c(Cl)c1
InChIKey: IJCSXVFYCPNVEN-VOTSOKGWSA-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 308.74, ALogP 2.63, HBA 5, HBD 0, PSA 51.02, QED 0.64
Compound (SMILES): Cc1nnsc1C(=O)NNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: UOTZFTXUSCZMIO-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 330.29, ALogP 1.94, HBA 5, HBD 2, PSA 83.98, QED 0.82
Compound (SMILES): Cc1nc2nc(C)c(CCC(=O)N3CCN(c4ccccn4)CC3)c(C)n2n1
InChIKey: FKVOFAKGAMZCDE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.47, ALogP 1.73, HBA 7, HBD 0, PSA 79.52, QED 0.69
Compound (SMILES): CCN=C(S)Nc1cccc(S(=O)(=O)Nc2ccccc2OC)c1
InChIKey: WOJCMHWAJNPIFR-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 365.48, ALogP 3.21, HBA 4, HBD 3, PSA 79.79, QED 0.42
Compound (SMILES): CCc1ccc2nc(O)c(CN(CCO)C(=O)NCc3ccccc3)cc2c1
InChIKey: QVPPFYCAVKBVQL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.46, ALogP 3.21, HBA 4, HBD 3, PSA 85.69, QED 0.59
Compound (SMILES): CC(CCc1ccccc1)NC(=O)c1ccc(Cl)nc1
InChIKey: OECJTRXMRDXKDI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 288.78, ALogP 3.49, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): COc1cccc(NC(=O)C(Cc2ccccc2)NC(=O)C2CCC(C)CC2)c1
InChIKey: UZLWXPVYEILBLD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.52, ALogP 4.19, HBA 3, HBD 2, PSA 67.43, QED 0.74
Compound (SMILES): Cc1cccc(OCc2nc3c4c(ncn3n2)-c2ccccc2CC42CCCC2)c1
InChIKey: YSYWZRHDULNCLD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 396.49, ALogP 5.05, HBA 5, HBD 0, PSA 52.31, QED 0.49
Compound (SMILES): CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(COC)o2)cc1
InChIKey: GYAFDAIOPPDEHF-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 396.47, ALogP 2.28, HBA 7, HBD 1, PSA 114.63, QED 0.65
Compound (SMILES): Cn1c(C2=C(N)N(c3ccc4c(c3)OCCO4)CC2=O)nc2ccccc21
InChIKey: OQKDTIZLKAFOAV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.39, ALogP 2.06, HBA 7, HBD 1, PSA 82.61, QED 0.75
Compound (SMILES): Cc1cc(C(F)F)n2nc(C(=O)Nc3cccnc3Cl)nc2n1
InChIKey: HNMCIBSAJGKWLZ-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 338.71, ALogP 2.67, HBA 6, HBD 1, PSA 85.07, QED 0.74
Compound (SMILES): COc1ccccc1C(=O)NNC(=O)c1ccccc1
InChIKey: YIVBGQCRICXGCH-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 270.29, ALogP 1.77, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): N#Cc1c(N)nc2c(c1N)CC(COc1ccccc1)O2
InChIKey: FTXMOVCRRBRMPP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 282.3, ALogP 1.5, HBA 6, HBD 2, PSA 107.18, QED 0.88
Compound (SMILES): COc1ccc(C(=O)COC(=O)[C@H](C)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIKey: CGOVAKXLSBYDFO-NSHDSACASA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 426.35, ALogP 3.85, HBA 7, HBD 1, PSA 107.77, QED 0.3
Compound (SMILES): CC(C)C(=O)Nc1nnn(C)n1
InChIKey: MJNGPLNGGSOMFS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 169.19, ALogP -0.2, HBA 5, HBD 1, PSA 72.7, QED 0.67
Compound (SMILES): Cc1ccc(OCC(=O)N2CCN(c3nnc(-c4ccc(C)cc4)c4ccccc34)CC2)cc1
InChIKey: LMLSKHAUJHAQFO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 452.56, ALogP 4.64, HBA 5, HBD 0, PSA 58.56, QED 0.44
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)c2cc(Cl)ccc2Cl)c1
InChIKey: MRQCULSXSMBXKR-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 435.76, ALogP 4.93, HBA 3, HBD 1, PSA 66.48, QED 0.7
Compound (SMILES): CCOc1ccc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2cccnc2)cc1
InChIKey: VMMLKCAYNNYSQT-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 413.51, ALogP 4.89, HBA 7, HBD 0, PSA 76.62, QED 0.4
Compound (SMILES): Cc1ccc(N(C(C)C(=O)N2CCCCC2)S(C)(=O)=O)cc1C
InChIKey: KHTNWARSBCKRJN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.47, ALogP 2.47, HBA 3, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)c3cccc([N+](=O)[O-])c3C(=O)O)n2)cc1
InChIKey: ZTBPWJOAMTTZRA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 383.39, ALogP 3.98, HBA 6, HBD 2, PSA 122.43, QED 0.51
Compound (SMILES): COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)C3COc4ccccc4O3)cc2)c1
InChIKey: SFORXSDIMMLQPP-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 470.5, ALogP 3.28, HBA 7, HBD 2, PSA 112.19, QED 0.54
Compound (SMILES): CSc1ccccc1NC(=O)c1cc(-c2cccnc2)nc2ccc(Br)cc12
InChIKey: QAQPJZQRNUEBHI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 450.36, ALogP 6.03, HBA 4, HBD 1, PSA 54.88, QED 0.39
Compound (SMILES): CCOC(=O)C(CC)C1=NC(C)(C)Cc2ccccc21.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIKey: RBEPWJFAFLZGOA-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 273.38, ALogP 3.4, HBA 3, HBD 0, PSA 38.66, QED 0.79
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2nccnc2C(=O)O)cc1
InChIKey: MATCWNLSAANMLQ-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 315.29, ALogP 1.6, HBA 6, HBD 2, PSA 118.48, QED 0.8
Compound (SMILES): O=C1CC[C@@H](CN(Cc2ccccc2)Cc2c[nH]nc2-c2cc3ccccc3o2)N1
InChIKey: ZBPCOZBSLKVJQJ-FQEVSTJZSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.48, ALogP 4.1, HBA 4, HBD 2, PSA 74.16, QED 0.49
Compound (SMILES): CC(=O)Nc1cc(NC(C)=O)c(CC(C)C)s1
InChIKey: OONCSHZYUWEPAC-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 254.35, ALogP 2.86, HBA 3, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1
InChIKey: GXNSLDYOGYMHFQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 360.44, ALogP 2.66, HBA 4, HBD 1, PSA 75.71, QED 0.89
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1CCCN1C(=O)NCc1ccccc1
InChIKey: WXUVLPODWZRNCV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 355.41, ALogP 2.82, HBA 2, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): Cl.O=C(CSC1=NCCN1)Nc1cccc(C(F)(F)F)c1
InChIKey: UZLHUCWIPQUUIT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 303.31, ALogP 2.34, HBA 4, HBD 2, PSA 53.49, QED 0.9
Compound (SMILES): CCCn1nnc(NC(=O)c2ccccc2Br)n1
InChIKey: FCQZEMLBUCWMPP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 310.16, ALogP 2.1, HBA 5, HBD 1, PSA 72.7, QED 0.94
Compound (SMILES): O=C(CSc1nc2ccccc2s1)Nc1nccs1
InChIKey: AURWHTRSUCBFRC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.43, ALogP 3.48, HBA 6, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccco1
InChIKey: DADJMQSHDRXGIE-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 322.37, ALogP 3.52, HBA 5, HBD 1, PSA 72.95, QED 0.8
Compound (SMILES): CCCn1c(=O)c2ccccc2n2c(SCCOc3ccc(C)cc3)nnc12
InChIKey: BWSXKYOJDQVWFV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.5, ALogP 3.93, HBA 7, HBD 0, PSA 61.42, QED 0.35
Compound (SMILES): CC(C)C(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1
InChIKey: NXPFQYOEATXNML-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 444.54, ALogP 3.79, HBA 6, HBD 3, PSA 117.26, QED 0.51
Compound (SMILES): COc1ccccc1CN1CCNC(=O)C1CC(=O)NCCCN1CCCC1=O
InChIKey: UKHBKTJVHSMYOW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 402.5, ALogP 0.51, HBA 5, HBD 2, PSA 90.98, QED 0.59
Compound (SMILES): Cl.O=C(CSC1=NCCN1)Nc1cccc([N+](=O)[O-])c1
InChIKey: VSUZKWPVWNNTLE-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 280.31, ALogP 1.23, HBA 6, HBD 2, PSA 96.63, QED 0.64
Compound (SMILES): Cc1ccc2c(c1)CCCN2C(=O)CSc1ccccc1
InChIKey: GFEGMNSDGPNNDO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.42, ALogP 4.07, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): Cc1ccc(-c2nc(=S)c3c(n2Cc2ccco2)CC(C)(C)OC3)cc1
InChIKey: JRXGQPDRQYXBSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 366.49, ALogP 5.08, HBA 5, HBD 0, PSA 40.19, QED 0.61
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc(-n3cccn3)cc2)c1
InChIKey: IRJKWWGJOBHMPK-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 329.38, ALogP 2.68, HBA 5, HBD 1, PSA 73.22, QED 0.78
Compound (SMILES): CC(C)Oc1ccc(CNC(=O)CCCN2C(=O)C(c3ccccc3)Oc3cccnc32)cc1
InChIKey: KNZTYPPAVSCMEO-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 459.55, ALogP 4.43, HBA 5, HBD 1, PSA 80.76, QED 0.51
Compound (SMILES): CSCCC(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)O
InChIKey: ALNVNZHBLAJGTP-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 339.44, ALogP 2.32, HBA 4, HBD 2, PSA 83.47, QED 0.81
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(S)=NCCc2ccccn2)c1
InChIKey: IXVKBHRZQBBKLE-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 364.5, ALogP 2.27, HBA 4, HBD 2, PSA 74.66, QED 0.47
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCn1c(=O)oc2ccccc21
InChIKey: YHUUYPXXJBCITQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.35, ALogP 2.67, HBA 5, HBD 0, PSA 72.52, QED 0.53
Compound (SMILES): Nc1nc(NCc2ccccc2)nc(-c2ccccc2)n1
InChIKey: LDHZXIVBHWRNGD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.33, ALogP 2.73, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)NC1CCN(CC(=O)N2CCOCC2)CC1
InChIKey: KPMQHQWJLMZUBS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.53, ALogP 2.8, HBA 4, HBD 2, PSA 73.91, QED 0.78
Compound (SMILES): N#CCc1ccc(NS(=O)(=O)c2cccs2)cc1
InChIKey: ANESYUINXWMGMZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 278.36, ALogP 2.61, HBA 4, HBD 1, PSA 69.96, QED 0.93
Compound (SMILES): O=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCCC1)NCc1ccccc1
InChIKey: ZLGQAMFUISSXSL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 492.67, ALogP 4.51, HBA 7, HBD 1, PSA 67.23, QED 0.28
Compound (SMILES): CC(C)CCNC1c2ccccc2C(=O)N1Cc1ccccc1.Cl
InChIKey: DRIDDMUVNKQCTH-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 308.43, ALogP 3.98, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CC(C)(C)c1ccc(-c2csc(NC(=O)CN3C(=O)NC4(CCCCC4)C3=O)n2)cc1
InChIKey: UXLZZMGREYMGRX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 440.57, ALogP 4.3, HBA 5, HBD 2, PSA 91.4, QED 0.69
Compound (SMILES): Cn1c(-c2nnn(-c3ccc(F)cc3)n2)cc2ccccc21
InChIKey: KTMVENSRVUMVHB-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 293.31, ALogP 2.96, HBA 5, HBD 0, PSA 48.53, QED 0.57
Compound (SMILES): O=C(Cc1c(Cl)cccc1Cl)Nc1ccncc1
InChIKey: COKXSNDKACEJIW-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 281.14, ALogP 3.57, HBA 2, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): COc1ccccc1NC(=O)CCC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: AJHOARINPSCFRY-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 359.43, ALogP 4.96, HBA 3, HBD 1, PSA 55.4, QED 0.61
Compound (SMILES): CCCN1C(=O)C(Cc2nc3ccccc3c(=O)n2C)c2ccccc21
InChIKey: BOKNDVOJVIBDJQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.42, ALogP 3.02, HBA 4, HBD 0, PSA 55.2, QED 0.73
Compound (SMILES): O=C(Nc1nncs1)c1ccccc1Br
InChIKey: KRBASPVTLKZGJL-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 16040 nM (pChEMBL 4.789999961853027)
Descriptors: MW 284.14, ALogP 2.55, HBA 4, HBD 1, PSA 54.88, QED 0.92
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: CXNPEADTXOTARV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 496.68, ALogP 3.3, HBA 7, HBD 1, PSA 76.46, QED 0.45
Compound (SMILES): Cc1c2cnn(CC(=O)Nc3c(F)c(F)cc(F)c3F)c(=O)c2c(C)n1Cc1ccc(F)cc1
InChIKey: DGOXHAYPFVGAIM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 476.41, ALogP 4.2, HBA 5, HBD 1, PSA 68.92, QED 0.35
Compound (SMILES): CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)CC1
InChIKey: IMHNQKVQELDSSY-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 459.57, ALogP 2.44, HBA 6, HBD 0, PSA 96.88, QED 0.64
Compound (SMILES): Cc1ccc(OCC(=O)NCCCNC(=O)c2cccnc2)cc1C
InChIKey: AXFCROGJKRFMIF-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 341.41, ALogP 2.01, HBA 4, HBD 2, PSA 80.32, QED 0.72
Compound (SMILES): Cc1ccc2cc3cc(C(=O)N4CCN(C(=O)c5ccco5)CC4)sc3nc2c1
InChIKey: PZWLOFXLFLMBJE-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 405.48, ALogP 3.95, HBA 5, HBD 0, PSA 66.65, QED 0.51
Compound (SMILES): CCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1
InChIKey: FFSVWJVRAAPUPT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.56, ALogP 4.7, HBA 5, HBD 0, PSA 62.99, QED 0.5