lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(C2C(C#N)=C(N)Oc3cc(C)n(Cc4ccco4)c(=O)c32)cc1OC
InChIKey: APESNWISNYZBNV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 433.46, ALogP 3.42, HBA 8, HBD 1, PSA 112.64, QED 0.63
Compound (SMILES): COc1c(C)cc(Br)cc1C(=O)Nc1ccccc1C
InChIKey: PEGYXNAWMNJLTK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.21, ALogP 4.33, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): COc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)cc1
InChIKey: OZISUZNBRPBLJW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 355.39, ALogP 2.59, HBA 6, HBD 0, PSA 75.92, QED 0.47
Compound (SMILES): Cc1ccc2nc(/C=C/c3cccc(F)c3)ccc2c1
InChIKey: PJXZXPBIKBWLCH-SOFGYWHQSA-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 263.31, ALogP 4.85, HBA 1, HBD 0, PSA 12.89, QED 0.64
Compound (SMILES): Cc1nnc(SCc2ccc(Cl)c(Cl)c2)s1
InChIKey: VYWIQXCVCRRCQR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 291.23, ALogP 4.45, HBA 4, HBD 0, PSA 25.78, QED 0.78
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)N1CCN(c2ccccc2)CC1
InChIKey: QOQQIOKFWXBEBG-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 378.52, ALogP 2.15, HBA 4, HBD 0, PSA 30.03, QED 0.8
Compound (SMILES): CN=C(S)Nc1ccc(C)cc1
InChIKey: IIMGWZIVKIMTGU-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 180.28, ALogP 2.32, HBA 1, HBD 2, PSA 24.39, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIKey: HQRZZDUKEZJFEX-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 378.43, ALogP 2.54, HBA 4, HBD 2, PSA 84.5, QED 0.81
Compound (SMILES): CC1CCCN(c2ccc(C(=O)NCc3cccs3)cn2)C1
InChIKey: HOUKSAOSTCVFHF-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 315.44, ALogP 3.31, HBA 4, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): COCCNC(=O)C(OC(=O)c1cccs1)c1ccc(F)cc1
InChIKey: DNKUWMNMTOVFAZ-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 337.37, ALogP 2.55, HBA 5, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): Cc1ccc(OCCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1
InChIKey: OTOWXFKDXVWQKP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.41, ALogP 3.29, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): Nc1nc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc(Nc2ccccc2)n1
InChIKey: VRLXBGWQMKWOLJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 451.58, ALogP 4.1, HBA 7, HBD 2, PSA 83.2, QED 0.44
Compound (SMILES): CCCCn1c(N)c(N(CC(C)C)C(=O)CCCc2cccs2)c(=O)[nH]c1=O
InChIKey: HCLNXONKGIFWQO-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 406.55, ALogP 2.99, HBA 6, HBD 2, PSA 101.19, QED 0.63
Compound (SMILES): CC(C)c1nnc(NC(=O)CCC(=O)Nc2ccc3c[nH]nc3c2)s1
InChIKey: YCEQVMIDFBOQTA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y2: cell-based high-throughput dose response assay for agonists of NPY-Y1. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 > 35430 nM (pChEMBL 4.451000213623047)
Descriptors: MW 358.43, ALogP 2.9, HBA 6, HBD 3, PSA 112.66, QED 0.63
Compound (SMILES): O=Cc1cn(CC(=O)Nc2ccc(F)cc2)c2ccccc12
InChIKey: IHPRFXABLADVBE-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 296.3, ALogP 3.23, HBA 3, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): Sc1nnc(-c2ccccc2Br)n1Cc1ccccc1
InChIKey: FBEPFEGKIVOVFB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 346.25, ALogP 4.04, HBA 4, HBD 1, PSA 30.71, QED 0.73
Compound (SMILES): COc1cc2cc(CN(CCO)S(=O)(=O)c3ccccc3)c(O)nc2cc1OC
InChIKey: IHRMYQXLMRTEPX-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 418.47, ALogP 2.14, HBA 7, HBD 2, PSA 109.19, QED 0.58
Compound (SMILES): O=C(NC(NC(=O)c1ccccc1)C(=O)c1ccccc1)c1ccccc1
InChIKey: ASDNJKFSJAMMLS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 358.4, ALogP 3.06, HBA 3, HBD 2, PSA 75.27, QED 0.53
Compound (SMILES): COc1ccc(C)cc1NC(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)CCC(=O)N2
InChIKey: XVSXBVBMUORHRU-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 443.53, ALogP 2.68, HBA 5, HBD 2, PSA 104.81, QED 0.74
Compound (SMILES): O=C(N/C=C\c1ccccc1)NCc1ccc(Cl)cc1Cl
InChIKey: RVLWPOYDLHJPLJ-HJWRWDBZSA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 321.21, ALogP 4.46, HBA 1, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): Cc1c(NC(=O)c2cc(-c3cccs3)nc3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIKey: RKIPRXRAIRECJI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 440.53, ALogP 5.01, HBA 6, HBD 1, PSA 68.92, QED 0.43
Compound (SMILES): c1ccc2oc(CCc3nc4ccccc4o3)nc2c1
InChIKey: LRZANFIUXIFMFK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 264.28, ALogP 3.75, HBA 4, HBD 0, PSA 52.06, QED 0.57
Compound (SMILES): Sc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1
InChIKey: JRPGHUSXFQSJRQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 321.79, ALogP 3.44, HBA 6, HBD 1, PSA 53.08, QED 0.73
Compound (SMILES): COc1ccc(Nc2nc3c(C)cccc3cc2C#N)c(OC)c1
InChIKey: CWUZKAGVLYHFDY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.36, ALogP 4.18, HBA 5, HBD 1, PSA 67.17, QED 0.78
Compound (SMILES): COc1cccc(CN2CCN(Cc3c(C)nn(C(C)C)c3C)CC2CCO)c1
InChIKey: VKVZPCGNDLZCFO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 400.57, ALogP 3.16, HBA 6, HBD 1, PSA 53.76, QED 0.74
Compound (SMILES): COc1ccc(C(=O)NN=C2CCCC2)c(OC)c1
InChIKey: YCSXLHPJKIRBEJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 262.31, ALogP 2.36, HBA 4, HBD 1, PSA 59.92, QED 0.85
Compound (SMILES): COc1cc(C(C)=O)ccc1OCC(O)CN1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: VJBHNMXQCIZCIW-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 448.54, ALogP 1.64, HBA 7, HBD 1, PSA 96.38, QED 0.58
Compound (SMILES): O=C(NN1C(=O)c2ccccc2NC1c1ccc([N+](=O)[O-])o1)c1ccc(Br)cc1
InChIKey: KAILKZVQOMCMHL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 457.24, ALogP 3.86, HBA 6, HBD 2, PSA 117.72, QED 0.45
Compound (SMILES): O=C(Cc1sc(Nc2ccccc2)nc1-c1ccccc1)NCc1ccccc1
InChIKey: UMDHUKVVEBLPNT-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 399.52, ALogP 5.41, HBA 4, HBD 2, PSA 54.02, QED 0.44
Compound (SMILES): O=C(C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCOCC1
InChIKey: QLJGTMOTMTUJNA-NLFFAJNJSA-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 465.57, ALogP 4.18, HBA 6, HBD 1, PSA 68.23, QED 0.59
Compound (SMILES): C=CCNC(=O)C(=O)NCCCN1CCOCC1
InChIKey: QSYZJVLSUYWCQO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 255.32, ALogP -0.87, HBA 4, HBD 2, PSA 70.67, QED 0.37
Compound (SMILES): CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)CCc2cccnc2)CC1
InChIKey: IRAPYRHAYNPTSN-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 414.93, ALogP 4.08, HBA 4, HBD 0, PSA 59.5, QED 0.64
Compound (SMILES): CCN(CCCNC(=O)c1[nH]c(C)c(C(C)=O)c1C)c1ccccc1
InChIKey: BIGUVTFLPAZYOW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.46, ALogP 3.48, HBA 3, HBD 2, PSA 65.2, QED 0.57
Compound (SMILES): O=C(NC(=S)NCCC1=CCCCC1)c1cccnc1
InChIKey: GXKVXBQDYVPVED-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.4, ALogP 2.58, HBA 3, HBD 2, PSA 54.02, QED 0.66
Compound (SMILES): CCN(CC1CCCO1)C(=O)c1cc(COc2ccc(F)cc2F)on1
InChIKey: RLLZIOTYUBDSNS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.36, ALogP 3.17, HBA 5, HBD 0, PSA 64.8, QED 0.75
Compound (SMILES): CC1CCN(C(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)CC1
InChIKey: XUSZEAOGVXPETM-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 365.46, ALogP 0.32, HBA 8, HBD 0, PSA 82.13, QED 0.73
Compound (SMILES): CC(C)Sc1nnc(NC(=O)C2CC2)s1
InChIKey: BXUJCWDYZRWVHH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 243.36, ALogP 2.39, HBA 5, HBD 1, PSA 54.88, QED 0.65
Compound (SMILES): COc1cccc2cc(C(C)N(CCCN3CCOCC3)C(S)=Nc3c(C)cccc3C)oc12
InChIKey: SIYHGCZIYMLMFA-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 481.66, ALogP 5.76, HBA 5, HBD 1, PSA 50.44, QED 0.25
Compound (SMILES): CCOC(=O)C(Cc1ccccc1)C(=O)Nc1cccc(C)c1
InChIKey: HOVYMIROEVKHHH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 311.38, ALogP 3.36, HBA 3, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)NC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: BEXCNILKPWVFGQ-SANMLTNESA-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 435.52, ALogP 4.83, HBA 2, HBD 2, PSA 66.4, QED 0.39
Compound (SMILES): Cc1nc(C(=O)Nc2ccc(Cl)cc2Cl)nn1-c1cc(OC(C)C)c(Cl)cc1Cl
InChIKey: ZKFCNMAIPWGBPW-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 474.18, ALogP 6.23, HBA 5, HBD 1, PSA 69.04, QED 0.48
Compound (SMILES): COc1ccc(OC)c(C2=Nn3c(nnc3-c3cc(OC)c(OC)c(OC)c3)SC2)c1
InChIKey: RDCLHQFCTBKPOO-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 442.5, ALogP 3.35, HBA 10, HBD 0, PSA 89.22, QED 0.55
Compound (SMILES): Cc1cc(C)n(CCNC(=O)CCc2nnc(CCc3ccccc3)o2)n1
InChIKey: YCVYWBQKGZMVHK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 367.45, ALogP 2.42, HBA 6, HBD 1, PSA 85.84, QED 0.63
Compound (SMILES): CCOc1ccc(-c2nc(CSc3nncs3)cs2)cc1OC
InChIKey: WNTRKPHXPVJFCY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.51, ALogP 4.36, HBA 8, HBD 0, PSA 57.13, QED 0.58
Compound (SMILES): CN(C)CCCNC(=O)c1cc(C(=O)c2ccc(F)cc2)c[nH]1
InChIKey: LBBDDTWPDCMTDV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.36, ALogP 2.07, HBA 3, HBD 2, PSA 65.2, QED 0.61
Compound (SMILES): CCCCN1C(=O)/C(=C/NN2CCCCC2c2cccnc2)C(=O)NC1=S
InChIKey: IOJHLKWDWHPVMR-FYWRMAATSA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 387.51, ALogP 2.04, HBA 6, HBD 2, PSA 77.57, QED 0.44
Compound (SMILES): Fc1cccc2sc(N3CCCC3)nc12
InChIKey: SJGGLKSUAAYCTL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 222.29, ALogP 3.04, HBA 3, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): O=C1Nc2cc(C(=O)NCCN3CCCCCC3)ccc2S/C1=C\c1ccccc1
InChIKey: TUYMTXTZAYKKPJ-JWGURIENSA-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 421.57, ALogP 4.38, HBA 4, HBD 2, PSA 61.44, QED 0.7
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(C(=O)c2cncs2)CC1
InChIKey: JHQZFCRHIYACDW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.49, ALogP 3.4, HBA 6, HBD 0, PSA 68.73, QED 0.68
Compound (SMILES): CCn1c(SCC(=O)NN=C(S)Nc2ccccc2)nnc1-c1ccc(Cl)cc1
InChIKey: LMOLNHSMDKUEAJ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 446.99, ALogP 4.14, HBA 6, HBD 3, PSA 84.2, QED 0.17
Compound (SMILES): CN1C(=O)/C(=C2/C=CC=CN2C)OC1=S
InChIKey: RUCMUSWXDAOEJV-BQYQJAHWSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 222.27, ALogP 0.99, HBA 4, HBD 0, PSA 32.78, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)CN2CCC(NC(=O)Cc3ccccc3)CC2)c(C)c1
InChIKey: UDVQPKRDORALHU-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 379.5, ALogP 3.07, HBA 3, HBD 2, PSA 61.44, QED 0.81
Compound (SMILES): CCn1cc(Cl)c(C(=O)Nc2cccc(C(F)(F)F)c2)n1
InChIKey: YVRICIUDLNXNFA-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 317.7, ALogP 3.83, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): N#CCCn1nc(-c2ccc(Cl)cc2)cc1Nc1ccccc1NC(=O)C(F)(F)F
InChIKey: VOMAOMHOLKCWSS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 433.82, ALogP 5.36, HBA 5, HBD 2, PSA 82.74, QED 0.55
Compound (SMILES): Cc1ccc(CC(NC(=O)c2ccccc2)C(=O)NC(CC(C)C)C(=O)O)cc1
InChIKey: QCACEHGEERYHKI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.49, ALogP 2.95, HBA 3, HBD 3, PSA 95.5, QED 0.61
Compound (SMILES): O=C(Nc1ccccc1)c1ccc2snnc2c1
InChIKey: PWPKORGOHCZELY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 255.3, ALogP 2.94, HBA 4, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)CO4)CC2)cc1
InChIKey: HBIPVXVREWGHHW-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 429.5, ALogP 2.04, HBA 6, HBD 1, PSA 96.02, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(N2C(=O)CC(N3CC(C)OC(C)C3)C2=O)cc1
InChIKey: KKTGZRNDWLAPHX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 345.4, ALogP 1.39, HBA 5, HBD 1, PSA 78.95, QED 0.84
Compound (SMILES): CCCC(C)NC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: DDLLUNRJPBOJLM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 362.84, ALogP 1.45, HBA 5, HBD 2, PSA 115.56, QED 0.71
Compound (SMILES): CCn1cc(C(=O)NCCCN2CCCCCC2)c(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21
InChIKey: UBUJCSMKBWEITQ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 550.73, ALogP 3.76, HBA 6, HBD 1, PSA 91.72, QED 0.43
Compound (SMILES): O=C(CN1c2ccccc2Sc2ccccc21)NNC(=O)Nc1ccc(Cl)cc1
InChIKey: SNOZNCSVKLCJLN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 424.91, ALogP 4.8, HBA 4, HBD 3, PSA 73.47, QED 0.53
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2)cc1
InChIKey: JSNHVPQVGAUQQT-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 434.49, ALogP 3.94, HBA 5, HBD 2, PSA 85.89, QED 0.53
Compound (SMILES): COc1ccnc(CSC(=N)Nc2ccc(F)cc2)c1.Cl
InChIKey: KBZHQAYDYQIHEQ-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 291.35, ALogP 3.51, HBA 4, HBD 2, PSA 58, QED 0.67
Compound (SMILES): COc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)C2)cc1
InChIKey: DHDARIPYUWGVTR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 406.51, ALogP 1.75, HBA 5, HBD 2, PSA 104.39, QED 0.76
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2CC(N)=O)n(C)c1=O
InChIKey: KBUSQXCSQANXLW-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 429.44, ALogP -1.53, HBA 10, HBD 1, PSA 141.6, QED 0.52
Compound (SMILES): COc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)c(OC)c1
InChIKey: DSODRKXRNZERCS-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 483.59, ALogP 1.12, HBA 7, HBD 1, PSA 106.64, QED 0.62
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NCC1CCCO1
InChIKey: URHQVWQKWGVDST-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 263.34, ALogP 1.98, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): CCCn1c(=S)[nH]c2cc(C(=O)N3CCN(C4CCCCC4)CC3)ccc2c1=O
InChIKey: WSLMRHBCJNJJFF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 414.58, ALogP 3.56, HBA 5, HBD 1, PSA 61.34, QED 0.78
Compound (SMILES): Cc1c(NC(=O)C(C)Sc2n[nH]c(N)n2)c(=O)n(-c2ccccc2)n1C
InChIKey: XEXLSHCDNWFYHN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 373.44, ALogP 1.3, HBA 8, HBD 3, PSA 123.62, QED 0.58
Compound (SMILES): CCCCCn1c(=S)[nH]c2cc(C(=O)N3CCCC3)ccc2c1=O
InChIKey: DQJWRXURPKANMB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 345.47, ALogP 3.49, HBA 4, HBD 1, PSA 58.1, QED 0.67
Compound (SMILES): CC1CCc2nc(N)c(C#N)c(-c3cccn3C)c2C1
InChIKey: TUUINOLHOAIXHZ-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 266.35, ALogP 2.67, HBA 4, HBD 1, PSA 67.63, QED 0.86
Compound (SMILES): NC(=O)C1CCN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)CC1
InChIKey: RAJBEOYYGRLCGB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.49, ALogP 2.62, HBA 4, HBD 1, PSA 100.78, QED 0.7
Compound (SMILES): CC1=C(C(=O)N2CCCC(C(=O)c3cccc4ccccc34)C2)OCCO1
InChIKey: BBTAPLRGCFRUDD-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 365.43, ALogP 3.54, HBA 4, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): COc1ccc(CC(=O)Nc2nnc(C(C)(C)C)s2)cc1OC
InChIKey: CZGWOJSZMKBBBV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.43, ALogP 3.03, HBA 6, HBD 1, PSA 73.34, QED 0.91
Compound (SMILES): COC(=O)C1Cc2ccccc2CN1C(=O)CCl
InChIKey: YOYAEGIJBAENNO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 267.71, ALogP 1.35, HBA 3, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): CCC(=O)c1ccccc1OCCCN1C(=O)NC(C)(C)C1=O
InChIKey: WOPNJZBIHMUJAW-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 318.37, ALogP 2.38, HBA 4, HBD 1, PSA 75.71, QED 0.48
Compound (SMILES): CCCNC(=O)CSC1=N/C(=C/c2ccc(F)cc2)C(=O)N1CC
InChIKey: IYIKMZGINDKKRJ-GXDHUFHOSA-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 349.43, ALogP 2.64, HBA 4, HBD 1, PSA 61.77, QED 0.8
Compound (SMILES): COc1ccc(N(C)C(=O)c2cn(CC(C)C)c(=O)c3cc(OC)c(OC)cc23)cc1
InChIKey: DPTPMNFURWLXGM-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 424.5, ALogP 3.96, HBA 6, HBD 0, PSA 70, QED 0.57
Compound (SMILES): CCOP(=O)(OCC)C(NCc1ccccc1)c1ccc(Br)cc1
InChIKey: NXISYYBJKHRUDP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 412.26, ALogP 5.5, HBA 4, HBD 1, PSA 47.56, QED 0.55
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc(O)c3c[nH]nc3n2)s1
InChIKey: XPTWIZLXBHODDO-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 = 10 nM (pChEMBL 8)
Descriptors: MW 337.39, ALogP 1.2, HBA 9, HBD 3, PSA 129.57, QED 0.47
Compound (SMILES): CCn1ccc2cc(OC)ccc2c1=S
InChIKey: HJGIWXDYHQBKMQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 219.31, ALogP 3.4, HBA 3, HBD 0, PSA 14.16, QED 0.72
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCC(C(N)=O)CC3)C2)cc1Cl
InChIKey: XMMRGYPLMHZJMV-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 457.98, ALogP 1.86, HBA 5, HBD 1, PSA 110.01, QED 0.7
Compound (SMILES): CCOC(=O)CNC(=O)C1CCCN(c2ncccn2)C1
InChIKey: VCZUYYYPEXNVBE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.34, ALogP 0.37, HBA 6, HBD 1, PSA 84.42, QED 0.79
Compound (SMILES): O=C(NCc1cn2ccccc2n1)c1cccs1
InChIKey: XVZLZAFFTAKRFN-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 257.32, ALogP 2.33, HBA 4, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCNC(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1
InChIKey: IKIUZGBJUKMZLL-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 423.56, ALogP 3.46, HBA 4, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc2c(CSc3nncs3)cc(=O)oc2c1
InChIKey: IBLIBHNHPUBYKN-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 333.39, ALogP 2.9, HBA 7, HBD 1, PSA 85.09, QED 0.58
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1ccccc1
InChIKey: GXRCRWHOJBKTEG-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 378.41, ALogP 4.12, HBA 7, HBD 1, PSA 94.05, QED 0.5
Compound (SMILES): N=C1/C(=C/c2ccc(OCc3ccccc3F)cc2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN12
InChIKey: VIFLKBMBVPXIFY-XGCFFSCVSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67547 nM (pChEMBL 4.170000076293945)
Descriptors: MW 507.55, ALogP 3.27, HBA 7, HBD 1, PSA 107.65, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)cc1
InChIKey: MDPYSJYYCVILDK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 455.52, ALogP 2.75, HBA 6, HBD 3, PSA 133.64, QED 0.53
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCOCC1
InChIKey: JZEOKZYENFACHC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.42, ALogP 1.09, HBA 4, HBD 0, PSA 66.92, QED 0.81