lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1nnc(NC(=O)Cc2ccccc2)n1
InChIKey: MEYKACROFABGGY-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 245.29, ALogP 1.26, HBA 5, HBD 1, PSA 72.7, QED 0.86
Compound (SMILES): COCc1cc(O)nc(SCC(=O)Nc2ccccc2)n1
InChIKey: MHEIBYXCKFWYJX-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 305.36, ALogP 2.06, HBA 6, HBD 2, PSA 84.34, QED 0.63
Compound (SMILES): Clc1cccc(-c2ccc3ncnc(NCc4cccnc4)c3c2)c1
InChIKey: GFBAXKPFFJYGHZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1970, 1795, 1969, 1379, 1770 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 346.82, ALogP 4.96, HBA 4, HBD 1, PSA 50.7, QED 0.57
Compound (SMILES): COc1ccc2cc(CN(CC3CCCO3)S(=O)(=O)c3ccccc3)c(O)nc2c1
InChIKey: XLVLZBXZWGNJBU-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 428.51, ALogP 3.32, HBA 6, HBD 1, PSA 88.96, QED 0.62
Compound (SMILES): CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1ccc(C)c(O)c1C(=O)[O-])[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C.[Na+]
InChIKey: RDHDUYAKDYQPEW-HWLWSTNVSA-M
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 590.8, ALogP 5.84, HBA 7, HBD 4, PSA 133.52, QED 0.23
Compound (SMILES): COc1ccc(OC)c(C2CC(=O)N3CN(c4cccc(Cl)c4C)CSC3=C2C#N)c1
InChIKey: HENUQRRBPBTSDN-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 455.97, ALogP 4.89, HBA 6, HBD 0, PSA 65.8, QED 0.65
Compound (SMILES): COc1cc(NC(=O)CSc2nc(C)cc(C)n2)cc(OC)c1OC
InChIKey: BRVRFKLTWPDYHQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.44, ALogP 2.85, HBA 7, HBD 1, PSA 82.57, QED 0.6
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1
InChIKey: ZISNFUWXYMUHOP-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 424.42, ALogP 5.45, HBA 6, HBD 1, PSA 103.2, QED 0.3
Compound (SMILES): COc1ccccc1C(c1nnnn1C(C)(C)C)N1CCN(C(=O)c2ccco2)CC1
InChIKey: LHXRCPVJOKEMMN-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 424.51, ALogP 2.58, HBA 8, HBD 0, PSA 89.52, QED 0.62
Compound (SMILES): Cc1ccc(CN2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)o1
InChIKey: DLLWTDLMRDSSAG-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 392.47, ALogP 5.24, HBA 3, HBD 1, PSA 45.48, QED 0.65
Compound (SMILES): COc1cccc2c1cc1c(=O)n(CC(=O)N3CCN(c4ccccc4F)CC3)nc(C)n12
InChIKey: JNUXSSAXZFRIPJ-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 449.49, ALogP 2.45, HBA 7, HBD 0, PSA 72.08, QED 0.48
Compound (SMILES): CCOC(=O)C1=C(NC(=S)NC(=O)c2ccccc2)c2ccccc2CC1(C)C
InChIKey: NUOFBHVXMLYYDX-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 408.52, ALogP 3.85, HBA 4, HBD 2, PSA 67.43, QED 0.59
Compound (SMILES): Cc1cccc(N(C)S(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)c1
InChIKey: WOCBRAOCCBHLQE-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 368.46, ALogP 4.35, HBA 4, HBD 0, PSA 63.41, QED 0.67
Compound (SMILES): CCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCCCC1
InChIKey: NPXGCUNKZFHWBR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.48, ALogP 2.99, HBA 5, HBD 0, PSA 51.02, QED 0.76
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(Br)cc2)cs1
InChIKey: PRTMVEUGNQTTSH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 296.19, ALogP 4.07, HBA 2, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): COc1ccc(OC)c(N(CC(=O)N2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIKey: JUQPFSJPDWUZFC-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 478.57, ALogP 2.93, HBA 7, HBD 0, PSA 94.61, QED 0.55
Compound (SMILES): Cc1cccc(NC(=O)c2[nH]cnc2C(=O)Nc2ccccc2[N+](=O)[O-])c1
InChIKey: UJLWFZLSSCSBHX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 365.35, ALogP 3.13, HBA 5, HBD 3, PSA 130.02, QED 0.47
Compound (SMILES): COc1ccc(C(NC(=O)/C=C/c2ccco2)c2ccc(OC)cc2)cc1
InChIKey: YHHXVTOQBYOGBY-BUHFOSPRSA-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 363.41, ALogP 4.22, HBA 4, HBD 1, PSA 60.7, QED 0.64
Compound (SMILES): CSc1ccc(CN(C)Cc2nc(O)c3ccc(C(F)(F)F)cc3n2)cc1
InChIKey: VRQIZTUZMKPMER-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 393.43, ALogP 4.71, HBA 5, HBD 1, PSA 49.25, QED 0.64
Compound (SMILES): COc1ccccc1NC(=O)N1CCN(c2nnc(C)c3c(C)n(-c4ccccc4)nc23)CC1
InChIKey: JMZVIZANXXYCTO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 457.54, ALogP 3.8, HBA 7, HBD 1, PSA 88.41, QED 0.5
Compound (SMILES): CN(C1CCCCC1)S(=O)(=O)c1ccccc1
InChIKey: QLQSOZHLFULCFT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 253.37, ALogP 2.64, HBA 2, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): Nc1nc(N)c(N=Nc2ccc(SCC(=O)O)cc2)c(O)n1
InChIKey: AYYSVBIYOZSNGC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 320.33, ALogP 1.94, HBA 9, HBD 4, PSA 160.07, QED 0.48
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCCN(S(=O)(=O)c3c[nH]cn3)C2)CC1
InChIKey: MXIGKARZZPRAKX-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 451.98, ALogP 2.12, HBA 5, HBD 1, PSA 89.61, QED 0.77
Compound (SMILES): O=C(Cc1c(F)cccc1Cl)Nc1nc2ccccc2s1
InChIKey: WRYJRNFOFJKHMJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 320.78, ALogP 4.27, HBA 3, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1
InChIKey: GAELPBMFSHSPHM-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 414.49, ALogP 2.25, HBA 6, HBD 1, PSA 105.4, QED 0.69
Compound (SMILES): O=C(CONS(=O)(=O)c1ccc(Cl)cc1)NCCNc1ncc(C(F)(F)F)cc1Cl
InChIKey: LZUPYEHVWYQQDD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 487.29, ALogP 2.85, HBA 6, HBD 3, PSA 109.42, QED 0.37
Compound (SMILES): Cc1ccccc1Cn1cnc2c(NS(C)(=O)=O)c(C)c(C)cc21
InChIKey: LUPCQHWBVTUKBT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.45, ALogP 3.38, HBA 4, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)CSC2=C(C#N)C(c3ccco3)C3=C(O)CCCC3=N2)cc1
InChIKey: IMUYOPCQDYJOEN-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 404.49, ALogP 5.47, HBA 6, HBD 1, PSA 86.59, QED 0.67
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(C(=O)NCC(C)C)cc2)c1
InChIKey: DUAZNKQIKMUMLQ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 326.4, ALogP 3.33, HBA 3, HBD 2, PSA 67.43, QED 0.86
Compound (SMILES): Cc1cc(N2CC(C(=O)Nc3nccs3)CC2=O)ccc1C(C)C
InChIKey: DZQBJMOSMBFUDG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 343.45, ALogP 3.57, HBA 4, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): CCOc1ccc(Nc2nc(-c3cccnc3)cs2)cc1
InChIKey: GWHZWINQPDCDOZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 297.38, ALogP 4.35, HBA 5, HBD 1, PSA 47.04, QED 0.76
Compound (SMILES): CC1(C)CC(n2c(NCCO)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)CCO1
InChIKey: JTZGOIUBGRPUSD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.56, ALogP 3.81, HBA 6, HBD 2, PSA 76.38, QED 0.78
Compound (SMILES): N#CCCN(Cc1cccnc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: DJJPOGRAVWZILB-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 462.6, ALogP 2.75, HBA 6, HBD 0, PSA 111.44, QED 0.6
Compound (SMILES): O=C(c1ccccc1)C1CCc2occc2C1=O
InChIKey: WFEFTPWEVLUTLS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 240.26, ALogP 2.91, HBA 3, HBD 0, PSA 47.28, QED 0.6
Compound (SMILES): COc1cccc(N2CCN(C(=O)c3cc4c(=O)n(Cc5ccccc5)ccc4nc3C)CC2)c1
InChIKey: ZRKSAGSHTUHVJB-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 = 316227.8 nM (pChEMBL 3.5)
Descriptors: MW 468.56, ALogP 3.72, HBA 6, HBD 0, PSA 67.67, QED 0.45
Compound (SMILES): CC(C)CCNC(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1=O
InChIKey: POQSQLUFOKHCPX-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 481.5, ALogP 4.12, HBA 4, HBD 3, PSA 108.13, QED 0.47
Compound (SMILES): CCCc1nc2ccccc2c(=O)n1N
InChIKey: CXGQPWUJPOEWIF-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for PERK inhibitors: Dose response cell-based high throughput screening assay to measure inhibition of PERK at 6 hours. (Class of assay: confirmatory) [Related pubchem assays: 1522, 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 203.25, ALogP 1.06, HBA 4, HBD 1, PSA 60.91, QED 0.74
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)N1CC(C)CC(C)C1
InChIKey: OUHFXIVFJAQGHS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 301.38, ALogP 2.5, HBA 3, HBD 0, PSA 46.61, QED 0.86
Compound (SMILES): O=C1NC(=O)C(=Cc2csc3ccccc23)C(=O)N1
InChIKey: KYUZIHNLKUMCRA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 272.29, ALogP 1.65, HBA 4, HBD 2, PSA 75.27, QED 0.61
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cnccn2)c1
InChIKey: PDKXMOXKXIUPFY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 257.25, ALogP 1.52, HBA 5, HBD 1, PSA 81.18, QED 0.84
Compound (SMILES): CCCCOC(=O)Nc1ccc2c(C)cc(=O)oc2c1
InChIKey: CSXPJRRENBGSLI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.3, ALogP 3.45, HBA 4, HBD 1, PSA 68.54, QED 0.69
Compound (SMILES): CCN(CCCNC(=O)c1ccc(Sc2ccc(Cl)cc2)c(NC(C)=O)c1)c1ccccc1
InChIKey: MIJLENOLDKVGIK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 482.05, ALogP 6.1, HBA 4, HBD 2, PSA 61.44, QED 0.34
Compound (SMILES): Cc1ccc(C)c(-c2ccc(=O)n(Cc3ccc(F)cc3Cl)n2)c1
InChIKey: UTMHGLZZTXAFBD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.8, ALogP 4.37, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): CCN(CC)C(=O)N[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-KDOFPFPSSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): Cn1nc(C(=O)NCc2ccc(F)cc2)c2c1-c1ccccc1SC2
InChIKey: SRVAQVQBXLLWPP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 353.42, ALogP 3.76, HBA 4, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): Cc1cc(C)c2nc3sc(C(=O)N4CCOCC4)c(N)c3cc2c1
InChIKey: XVUPONBBOMLUHA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 341.44, ALogP 3.12, HBA 5, HBD 1, PSA 68.45, QED 0.74
Compound (SMILES): O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)NCC1CCCO1
InChIKey: JSQCYWGKEFQZMS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.44, ALogP 1.57, HBA 8, HBD 1, PSA 94.3, QED 0.66
Compound (SMILES): CCCCCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: BSKTUHNVSUEWFF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 456.55, ALogP 1.57, HBA 9, HBD 0, PSA 98.51, QED 0.48
Compound (SMILES): Cc1nc(NC(=O)CN2CCOCC2)sc1-c1ccccc1
InChIKey: JZLYOLMLWUIMGJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 317.41, ALogP 2.39, HBA 5, HBD 1, PSA 54.46, QED 0.94
Compound (SMILES): CCC1=NN(C(=O)c2ccc(Cl)cc2)C(O)(c2ccccc2)C1
InChIKey: QCJZJNHXGQJFIG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.8, ALogP 3.8, HBA 3, HBD 1, PSA 52.9, QED 0.93
Compound (SMILES): O=C(Nc1ccc(Nc2ccccc2)cc1)C1CC1
InChIKey: MWPWBJOBJRJKKU-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 = 15727.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 252.32, ALogP 3.78, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: OCHJQSGPTPSQRW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 474.97, ALogP 3.71, HBA 6, HBD 1, PSA 95.75, QED 0.61
Compound (SMILES): CN(C)CCNc1ccccn1
InChIKey: PBPMFHCGVZTYHV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 165.24, ALogP 1.06, HBA 3, HBD 1, PSA 28.16, QED 0.72
Compound (SMILES): O=C(c1cc(F)c(F)cc1Cl)N1CCOCC1
InChIKey: ZJDRUSPIXPCEAM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 261.65, ALogP 2.09, HBA 2, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): CCN(CC)CCNC(=O)CCCCCn1c(=O)[nH]c2cc(C(=O)OC)ccc2c1=O
InChIKey: BSIUGAYBALUZTD-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 432.52, ALogP 1.49, HBA 7, HBD 2, PSA 113.5, QED 0.39
Compound (SMILES): COc1ccc(N(CC(=O)Nc2cccc(C)c2C)S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIKey: RUUPOOPTFUZBQW-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 442.54, ALogP 3.49, HBA 5, HBD 2, PSA 104.39, QED 0.58
Compound (SMILES): CC(=O)C1CCC2C3CCC4=CC(=O)CC[C@@]4(C)C3CC[C@]12C
InChIKey: RJKFOVLPORLFTN-GKKRWQMFSA-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 314.47, ALogP 4.72, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)NCCSCc2ccco2)cc1Cl
InChIKey: ODEMERYPIPGBCJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 361.87, ALogP 3.15, HBA 5, HBD 1, PSA 68.54, QED 0.73
Compound (SMILES): O=C(COC(=O)Cc1ccc(Cl)cc1Cl)Nc1ccccc1OC(F)F
InChIKey: WMBCKJCNYMXVOZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.2, ALogP 4.32, HBA 4, HBD 1, PSA 64.63, QED 0.7
Compound (SMILES): COc1ccc(C(=O)NN2C(=O)C3C4C=CC(O4)C3C2=O)cc1
InChIKey: NVTXREHUIIOIME-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 314.3, ALogP 0.28, HBA 5, HBD 1, PSA 84.94, QED 0.64
Compound (SMILES): CCOC(=O)c1c(N=C(S)Nc2ccc(OC)cc2)sc2c1CCCCC2
InChIKey: ZTKSVPYTXQOQJZ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 404.56, ALogP 5.23, HBA 5, HBD 2, PSA 59.92, QED 0.24
Compound (SMILES): COc1ccc(-n2c(SC(C)C(=O)Nc3ncc(Cl)cc3Cl)nc3ccccc32)cc1
InChIKey: KBUMEMHFRHPHDD-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 473.39, ALogP 5.86, HBA 6, HBD 1, PSA 69.04, QED 0.36
Compound (SMILES): COC(=O)c1nc(N)sc1-c1ccccc1
InChIKey: FKNMSTRVGQEASS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 234.28, ALogP 2.18, HBA 5, HBD 1, PSA 65.21, QED 0.81
Compound (SMILES): COc1ccc(OCCSc2nnc(CCNC(=O)c3ccc(Cl)c(Cl)c3)n2C)cc1
InChIKey: OAXHSFFQNSVVBU-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 481.41, ALogP 4.27, HBA 7, HBD 1, PSA 78.27, QED 0.34
Compound (SMILES): CCC1Cc2c(nc(N)c3c(N)nc(N4CCCCC4)c(C#N)c23)O1
InChIKey: MYWZRGQQWJZCHQ-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 338.42, ALogP 2.37, HBA 7, HBD 2, PSA 114.08, QED 0.86
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)n1C
InChIKey: DQIUDACEQOLPDH-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 466.52, ALogP 1.85, HBA 11, HBD 1, PSA 130.94, QED 0.32
Compound (SMILES): C=CCn1c(S)nnc1-c1cc(Cl)ccc1OC
InChIKey: LXQKOJKJTSRPSW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.77, ALogP 3.08, HBA 5, HBD 1, PSA 39.94, QED 0.69
Compound (SMILES): Cc1cc2nc(C3CCN(Cc4nnnn4Cc4cccs4)CC3)[nH]c2cc1C
InChIKey: PUUYHYGBZGDZJR-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of human intestinal alkaline phosphatase via a luminescent assay&lt;not set&gt;. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.55, ALogP 3.66, HBA 7, HBD 1, PSA 75.52, QED 0.55
Compound (SMILES): CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)C2c2ccc(OC)cc2)cc1C
InChIKey: QWCMPDSDUTVZMW-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the Hepatitis C Virus non-structural protein 3 helicase (NS3). (Class of assay: confirmatory) [Related pubchem assays: 1830 (Summary AID.), 1800 (Primary screen (NS3 inhibitors).), 1943 (Confirmation screen (NS3 inhibitors).)]
Measurement: IC50 = 5739 nM (pChEMBL 5.239999771118164)
Descriptors: MW 458.51, ALogP 4.97, HBA 6, HBD 1, PSA 88.96, QED 0.48
Compound (SMILES): COc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)ccc1NC(=O)c1ccco1
InChIKey: SDGKRVYQTDGUFI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.34, ALogP 3.7, HBA 6, HBD 2, PSA 123.71, QED 0.5
Compound (SMILES): OCCN1CCN(c2[nH]cnc3ncnc2-3)CC1
InChIKey: GSYXUTXBOPAVMZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 248.29, ALogP -0.58, HBA 6, HBD 2, PSA 81.17, QED 0.76
Compound (SMILES): Cc1ccc(-n2nc3c(S)nnc(C)c3c2C)cc1
InChIKey: KCGYRJGFRLIWJP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.36, ALogP 3.03, HBA 5, HBD 1, PSA 43.6, QED 0.69
Compound (SMILES): Clc1ccc(-c2nnc(C3CCCCC3)o2)cc1
InChIKey: ASRSXDRAEGLYDZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 262.74, ALogP 4.44, HBA 3, HBD 0, PSA 38.92, QED 0.8
Compound (SMILES): Cc1cnn(C(=O)c2cc(-c3ccccc3)nc3ccccc23)c1.Cl
InChIKey: LXPBRXOGEAGLKM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.36, ALogP 4.1, HBA 4, HBD 0, PSA 47.78, QED 0.56
Compound (SMILES): CC(C)(C)SCCSC1=CC(=O)CC(c2ccccc2)C1
InChIKey: FGLLLXZNBRZFPT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 320.52, ALogP 5.28, HBA 3, HBD 0, PSA 17.07, QED 0.69
Compound (SMILES): N#Cc1c(N)c(C(=O)c2ccc(Br)cc2)n2c1CCC2
InChIKey: JLSCORITCOMFAE-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 330.19, ALogP 2.88, HBA 4, HBD 1, PSA 71.81, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(-c3ccncc3)s2)o1
InChIKey: DPVHLUSYXUOTFV-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 286.32, ALogP 2.75, HBA 6, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): CCc1cc2c(C)cc(=O)oc2cc1OC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIKey: PEKSTCSHJJNYQZ-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 401.46, ALogP 3.97, HBA 6, HBD 0, PSA 86.05, QED 0.44
Compound (SMILES): Cc1ccc(N(CC(=O)Nc2ccc(F)cc2)S(=O)(=O)N2CCCC2)cc1
InChIKey: QJUGDIJPXMZUJD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.47, ALogP 2.92, HBA 3, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): CCc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1
InChIKey: YPHDHEKLCYRSCA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 404.5, ALogP 4.74, HBA 5, HBD 2, PSA 83.98, QED 0.49
Compound (SMILES): CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(O)COc3ccc(C#N)cc3)CC2)cc1.O=C(O)C(=O)O
InChIKey: ZKCJNJCUPCJBCI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 473.55, ALogP 1.48, HBA 8, HBD 1, PSA 120.17, QED 0.54
Compound (SMILES): COc1ccccc1C(=O)NN1C(=O)C2C3C=CC(O3)C2C1=O
InChIKey: DUDMCOLAOVMIEZ-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 314.3, ALogP 0.28, HBA 5, HBD 1, PSA 84.94, QED 0.64
Compound (SMILES): CN(CC(=O)NC(=O)NCc1ccccc1)Cc1cccc(Cl)c1Cl
InChIKey: RKBYEQDNFZISDC-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 380.28, ALogP 3.45, HBA 3, HBD 2, PSA 61.44, QED 0.81
Compound (SMILES): COc1ccc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc12
InChIKey: UMFNRIRWDUHIIF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 447.54, ALogP 2.89, HBA 7, HBD 1, PSA 97.83, QED 0.65
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N([C@H](Cc1ccc(O)c(O)c1)C(=O)O)C2=O
InChIKey: SICOVVXCBPXHSB-GFCCVEGCSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 371.3, ALogP 1.09, HBA 6, HBD 4, PSA 152.44, QED 0.45
Compound (SMILES): COCCCn1c(=N)c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc21
InChIKey: VEQNNVQWCPXZSE-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 409.49, ALogP 2.23, HBA 7, HBD 2, PSA 101.48, QED 0.48
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CSc1nncn1-c1cccnc1
InChIKey: YYNIIMODVOBPDW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.84, ALogP 3.06, HBA 7, HBD 1, PSA 81.93, QED 0.67