lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(NC(=O)Cn1c(=O)[nH]c2ccsc2c1=O)C12CC3CC(CC(C3)C1)C2
InChIKey: PATWHCYAIXMPCW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.51, ALogP 2.47, HBA 5, HBD 2, PSA 83.96, QED 0.85
Compound (SMILES): COc1ccc(N/C=C/C(=O)c2ccccc2)cc1
InChIKey: KCZRIODRTNJXOY-VAWYXSNFSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 253.3, ALogP 3.5, HBA 3, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): Nc1nc(Cc2cccc(Br)c2)n(-c2ccccc2)n1
InChIKey: RWXUSWPPRILJKF-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.2, ALogP 3.2, HBA 4, HBD 1, PSA 56.73, QED 0.8
Compound (SMILES): CCOc1ccc(N2C=Nc3ccc(OCC)cc3C2)cc1
InChIKey: GJIAYCMUOARMFM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 296.37, ALogP 4.16, HBA 4, HBD 0, PSA 34.06, QED 0.83
Compound (SMILES): CC1=CC2=NC(=O)/C(=C\c3cn(C)c4ccccc34)C(=N)N2O1
InChIKey: XVNMFSOURSZTDG-WRBCWBSPSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 306.33, ALogP 2.63, HBA 4, HBD 1, PSA 70.68, QED 0.82
Compound (SMILES): CCCc1cc2c(cc1NS(=O)(=O)c1ccc(CCNC(C)=O)cc1)OCO2
InChIKey: CLZBIJWPWAOVTA-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 404.49, ALogP 2.85, HBA 5, HBD 2, PSA 93.73, QED 0.71
Compound (SMILES): O=C(O)COc1ccc2c3c(c(=O)oc2c1)CCCC3
InChIKey: VSLUULHUGBODEF-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 274.27, ALogP 2.14, HBA 4, HBD 1, PSA 76.74, QED 0.87
Compound (SMILES): O=C(c1ccco1)N1CCN(C(c2ccccc2F)c2nnnn2Cc2cccs2)CC1
InChIKey: UKUZSCCQLYZLPD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 452.52, ALogP 3.06, HBA 8, HBD 0, PSA 80.29, QED 0.45
Compound (SMILES): C=CCOc1ccc2c(OC)c3ccoc3nc2c1OC
InChIKey: JCPMMCWEZKWTTL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.3, ALogP 3.56, HBA 5, HBD 0, PSA 53.72, QED 0.67
Compound (SMILES): COC(=O)CN1C(=O)[C@H]2[C@@H](/C=C/c3ccccc3)N3C(=O)CN(Cc4ccccc4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O
InChIKey: QLNNHBBRBSIJKD-SZGFCYDJSA-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 577.64, ALogP 2.71, HBA 6, HBD 0, PSA 104.3, QED 0.3
Compound (SMILES): CCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCCCN2CCOCC2)cc1
InChIKey: MVKVGSKEGBOULT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 551.71, ALogP 3.31, HBA 8, HBD 2, PSA 105.56, QED 0.19
Compound (SMILES): CCCc1nc(N)c(C#N)c(-c2cccnc2)c1CC
InChIKey: GVNIOZQBNBBPNT-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 266.35, ALogP 3.11, HBA 4, HBD 1, PSA 75.59, QED 0.92
Compound (SMILES): CN(C)c1ccc(N=Nc2cccc(F)c2)cc1
InChIKey: QPSNWMWKJWYOMD-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 243.28, ALogP 4.31, HBA 3, HBD 0, PSA 27.96, QED 0.74
Compound (SMILES): CN(Cc1ccco1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1
InChIKey: BVBNMKUQDVVCCJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 378.44, ALogP 2.2, HBA 7, HBD 1, PSA 105.4, QED 0.66
Compound (SMILES): COc1ccccc1NC(=O)c1nn(-c2ccc(Cl)cc2)ccc1=O
InChIKey: LWFZFKWCWSAIBS-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 355.78, ALogP 3.15, HBA 5, HBD 1, PSA 73.22, QED 0.78
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccccc1F
InChIKey: YSRSFSHRXSKXNN-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 233.22, ALogP 3.22, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): Cc1ccc(CNC(=O)c2cc3c(s2)-c2ccccc2SC3)cc1
InChIKey: AGSHBGYPRHJHCA-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 351.5, ALogP 5.26, HBA 3, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): COc1ccccc1NC(=O)Nc1nc(CC(=O)Nc2ccc(N(C)C)cc2)cs1
InChIKey: WPZFGJHMTQSCDO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 425.51, ALogP 4.04, HBA 6, HBD 3, PSA 95.59, QED 0.53
Compound (SMILES): COc1ccc(C(=O)NCCS(=O)(=O)NCc2ccco2)cc1
InChIKey: MCCOAHYTTDEKOT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 338.38, ALogP 1.14, HBA 5, HBD 2, PSA 97.64, QED 0.75
Compound (SMILES): N#C/C(=C\Nc1ccccc1SC(F)(F)F)c1nc(-c2ccc(F)cc2)cs1
InChIKey: WIPQIRSSKULZCF-JLHYYAGUSA-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 421.44, ALogP 6.54, HBA 5, HBD 1, PSA 48.71, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2ccco2)c(O)c1
InChIKey: QBXUIWRVPNNSEM-FNORWQNLSA-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 228.25, ALogP 3.19, HBA 3, HBD 1, PSA 50.44, QED 0.65
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NNC(=O)CSc1nncs1
InChIKey: BXDGOYVZFLMZCL-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 358.83, ALogP 1.51, HBA 7, HBD 2, PSA 93.21, QED 0.6
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)NC1CCCc2ccccc21
InChIKey: WAFMSBTYJSTFGL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.45, ALogP 3.85, HBA 3, HBD 2, PSA 57.78, QED 0.71
Compound (SMILES): CN(CCCCOc1ccc(F)cc1)Cc1ccccc1.O=C(O)C(=O)O
InChIKey: DOCCVKNYUZZJGR-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 287.38, ALogP 4.12, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): N#CC1=C2SCC(O)(c3ccccc3)N2C(=O)CC1c1ccccc1F
InChIKey: KIGZXZVQNMKEFQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 366.42, ALogP 3.47, HBA 4, HBD 1, PSA 64.33, QED 0.88
Compound (SMILES): O=C(NCCc1ccccc1)C1CCCN(S(=O)(=O)c2c[nH]cn2)C1
InChIKey: RQWCHKWPALPAMV-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 362.46, ALogP 1.17, HBA 4, HBD 2, PSA 95.16, QED 0.81
Compound (SMILES): O=C(O)CNC(=O)c1ccc(N2CCOCC2)cc1[N+](=O)[O-]
InChIKey: TUPKFAMJKIEURT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.28, ALogP 0.25, HBA 6, HBD 2, PSA 122.01, QED 0.59
Compound (SMILES): CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nc2c(C)cccc2s1
InChIKey: JUAZEIBBWPALEA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 415.54, ALogP 3.32, HBA 5, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): COC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1
InChIKey: LWYYFQZGYAFYQJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 > 9989 nM (pChEMBL 5)
Descriptors: MW 363.39, ALogP 1.83, HBA 6, HBD 0, PSA 82.14, QED 0.75
Compound (SMILES): COc1ccccc1/C=C1\SC(=S)N(CCC(=O)NNC(=O)c2ccccc2O)C1=O
InChIKey: JBXYUBABQIIWTQ-ATVHPVEESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.53, ALogP 2.45, HBA 7, HBD 3, PSA 107.97, QED 0.35
Compound (SMILES): COC(=O)CSc1nnc(CNC(=O)c2cccs2)n1-c1cccc(C)c1
InChIKey: AFJLFGGWZPDPFK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 402.5, ALogP 2.83, HBA 8, HBD 1, PSA 86.11, QED 0.48
Compound (SMILES): Cc1ccc(N=C(S)N(C)C)cc1C
InChIKey: WFIGMVFPEZTTAO-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 208.33, ALogP 2.78, HBA 1, HBD 1, PSA 15.6, QED 0.43
Compound (SMILES): COc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(C)cc2)n1C
InChIKey: KYKPMJBTUQWLIN-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 398.49, ALogP 3.44, HBA 7, HBD 1, PSA 78.27, QED 0.59
Compound (SMILES): O=C(COc1ccc2ccc(=O)oc2c1)Nc1ccc2c(c1)OCCO2
InChIKey: XSUFTDCHOFQYOG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.33, ALogP 2.58, HBA 6, HBD 1, PSA 87, QED 0.73
Compound (SMILES): COc1ccc(OC)c(CNC(=O)CN2CC(C)Sc3ccccc32)c1
InChIKey: HMLSMWZCSRWSHJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 372.49, ALogP 3.32, HBA 5, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): O=C(Nc1ccc(SC(F)F)cc1)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: ZVBWVJLHUWLTNP-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 387.41, ALogP 3.91, HBA 5, HBD 1, PSA 63.99, QED 0.69
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc3nc(SCc4ccccc4)sc3c2)c1
InChIKey: UYXJBGKLKXUZAJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 420.56, ALogP 5.91, HBA 5, HBD 1, PSA 51.22, QED 0.38
Compound (SMILES): O=C(NNc1nc(-c2ccccc2)cs1)c1ccco1
InChIKey: HGZDNPZGDNQMNC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.33, ALogP 3.16, HBA 5, HBD 2, PSA 67.16, QED 0.72
Compound (SMILES): CC(C)CNC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N
InChIKey: ZDRGFZFNARVWDT-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 339.85, ALogP 2.18, HBA 6, HBD 2, PSA 85.83, QED 0.62
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)c3ccc(C)o3)n2)cc1
InChIKey: XBCVXADUYJZLKZ-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 298.37, ALogP 4.27, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)CN2C(=O)CCc3cc(S(=O)(=O)N4CCOCC4)ccc32)c(OC)c1
InChIKey: USEFXCLIRXXARM-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 489.55, ALogP 1.64, HBA 7, HBD 1, PSA 114.48, QED 0.63
Compound (SMILES): CCOc1ccc(-c2cn(-c3ccc(OC)cc3)c(SC)n2)cc1
InChIKey: WYIKAJASMFPOTN-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 340.45, ALogP 4.67, HBA 5, HBD 0, PSA 36.28, QED 0.61
Compound (SMILES): Cc1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1
InChIKey: XHUOTQKLDKKUGD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 281.36, ALogP 2.35, HBA 3, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: AKUJBENLRBOFTD-RPRRAYFGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.5, ALogP 2.47, HBA 6, HBD 2, PSA 100.9, QED 0.66
Compound (SMILES): Cc1cccc(N2CCN(C3=C(Cl)C(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)CC2)c1C
InChIKey: YBDLYXXDBQNOJW-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.78, ALogP 4.76, HBA 4, HBD 0, PSA 43.86, QED 0.61
Compound (SMILES): CC(C)NC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: WDOGXNCKAXIVDS-AQNXPRMDSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 366.46, ALogP 3.81, HBA 3, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): COCCCn1c(Cc2csc(Nc3cccc(Cl)c3)n2)nnc1SCC(=O)OC
InChIKey: FMRHPEFTSDIZEM-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 468, ALogP 4.02, HBA 10, HBD 1, PSA 91.16, QED 0.26
Compound (SMILES): CCc1cc2c(SCC(=O)N(C)C3CCS(=O)(=O)C3)ncnc2s1
InChIKey: ZLDWRMIWJJEXDJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 385.54, ALogP 1.99, HBA 7, HBD 0, PSA 80.23, QED 0.58
Compound (SMILES): O=C(NC1CCCC1)C(c1ccsc1)N(C(=O)Cc1cccs1)c1ccccc1
InChIKey: WYTJNTVBBHZTLC-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 424.59, ALogP 5.19, HBA 4, HBD 1, PSA 49.41, QED 0.57
Compound (SMILES): CCCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4ccc(OCC)cc4)c3)nc2s1
InChIKey: UPNTUJJADOWNGB-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 492.56, ALogP 4.11, HBA 9, HBD 1, PSA 111.89, QED 0.35
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)NCCc3ccccc3)nc2-c2ccc(OC)cc2)cc1
InChIKey: XNYQFCHHBKXLJW-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 486.6, ALogP 4.67, HBA 7, HBD 1, PSA 86.23, QED 0.33
Compound (SMILES): CCN(CC)C(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: DZHXZSMPYUMPNL-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 352.39, ALogP 3.52, HBA 5, HBD 0, PSA 72.64, QED 0.63
Compound (SMILES): O=C(CSc1nnnn1-c1cccc2ccccc12)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIKey: CVKVNTVSEVDOLX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 480.98, ALogP 4.04, HBA 8, HBD 1, PSA 85.17, QED 0.42
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: FWBFBHJOMWWQBN-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 374.49, ALogP 3.23, HBA 5, HBD 0, PSA 59.38, QED 0.71
Compound (SMILES): CCCC1Nc2ccc(C(=O)O)cc2C2C=CCC12
InChIKey: XFIGYHUNCNSWNJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 257.33, ALogP 3.64, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): c1ccc(Cn2ncc3c(N4CCOCC4)ncnc32)cc1
InChIKey: QUJGSNAKALYCJO-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 295.35, ALogP 1.71, HBA 6, HBD 0, PSA 56.07, QED 0.74
Compound (SMILES): CCN(CC)S(=O)(=O)N1CCC(C(=O)NCc2ccc(F)cc2)CC1
InChIKey: DRRTYKOPTBUFSY-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 371.48, ALogP 1.74, HBA 3, HBD 1, PSA 69.72, QED 0.79
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3cc(Cl)ccc3o2)no1
InChIKey: LEIXZLDHSDGLSE-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 323.76, ALogP 3.51, HBA 6, HBD 1, PSA 81.16, QED 0.74
Compound (SMILES): CCCCCCn1c(N(CC)CC)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: GVLOYUUIHWNJRZ-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 321.43, ALogP 1.85, HBA 6, HBD 1, PSA 75.92, QED 0.75
Compound (SMILES): CO[C@H]1COC(=O)C/C=C\[C@@H](C)[C@H](OC)COC(=O)CCC[C@@H]1C
InChIKey: FZLFAJLXDXIQDX-OHAZGFPGSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 342.43, ALogP 2.51, HBA 6, HBD 0, PSA 71.06, QED 0.57
Compound (SMILES): CC(C(=O)N(C)C)N1c2cccc3cccc(c23)S1(=O)=O
InChIKey: MIJWGVCZMGXXHG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 304.37, ALogP 1.83, HBA 3, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): CCOC(=O)c1c(NC(=O)COc2cc(C)ccc2C(C)C)sc2c1CCCC2
InChIKey: HUOCNPLMIHDXOQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 415.56, ALogP 5.25, HBA 5, HBD 1, PSA 64.63, QED 0.63
Compound (SMILES): O=C(NCc1ccco1)c1ccc(C[S+]([O-])Cc2cccc(Cl)c2)o1
InChIKey: PVLXNDFSNKCKQE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 377.85, ALogP 3.9, HBA 4, HBD 1, PSA 78.44, QED 0.63
Compound (SMILES): O=C(O)CCC(C(=O)O)N1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S
InChIKey: DYACMNAJQCQSSV-QXMHVHEDSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 392.41, ALogP 1.53, HBA 6, HBD 3, PSA 124.01, QED 0.51
Compound (SMILES): COc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1OC
InChIKey: HFFIYZDFUXOJAL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 436.49, ALogP 3.94, HBA 7, HBD 1, PSA 88.96, QED 0.56
Compound (SMILES): Cc1cc(OCC(=O)OCC(=O)Nc2ccc(Cl)cn2)ccc1Cl
InChIKey: WXIJATDTRZIKQZ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 369.2, ALogP 3.26, HBA 5, HBD 1, PSA 77.52, QED 0.79
Compound (SMILES): CC(C)=NNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1
InChIKey: JNEKUHVYDPZLCU-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.41, ALogP 1.86, HBA 7, HBD 2, PSA 97.07, QED 0.52
Compound (SMILES): Cc1cccc(OCC(O)Cn2c(NCc3cccnc3)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIKey: UVUCPMGCGBBZTN-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 436.47, ALogP 1.18, HBA 9, HBD 3, PSA 127.06, QED 0.38
Compound (SMILES): CC1CCCCC1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1
InChIKey: ZHNDYBXXOGNZLC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 411.53, ALogP 3.82, HBA 6, HBD 1, PSA 77.13, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)CCC3CCCC3)CC2)cc1
InChIKey: JVDKHSDQSATEHD-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 407.54, ALogP 2.45, HBA 4, HBD 1, PSA 86.79, QED 0.78
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C/c3ccc(N4CCN(C)CC4)o3)C(=O)NC2=S)c1C
InChIKey: XMQGPEYYULCPDH-GHRIWEEISA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 424.53, ALogP 2.48, HBA 6, HBD 1, PSA 69.03, QED 0.46
Compound (SMILES): CCCCCCCC[n+]1cccc(C(=O)N(CC)CC)c1.[Br-]
InChIKey: SVWZSLCYZNZNAC-UHFFFAOYSA-M
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 291.46, ALogP 3.82, HBA 1, HBD 0, PSA 24.19, QED 0.47
Compound (SMILES): Cn1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc2c(=O)n3ccccc3nc21
InChIKey: MEPOLNRIRVIKNM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 402.33, ALogP 3.34, HBA 6, HBD 1, PSA 77.63, QED 0.57
Compound (SMILES): CCN(CC)CCCOc1ccc(Cl)c(Cl)c1
InChIKey: OSUVDSBKOMZRNS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 276.21, ALogP 4.1, HBA 2, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): O=C(CCC(=O)c1cccs1)NCCCN1CCCC1=O
InChIKey: DCCLQKSUXVWVLE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.4, ALogP 1.84, HBA 4, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): COc1cc(CNc2ccc3[nH]c(O)nc3c2)ccc1OCc1ccc(F)cc1
InChIKey: QSQCDOVULPPOKR-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 393.42, ALogP 4.61, HBA 5, HBD 3, PSA 79.4, QED 0.43
Compound (SMILES): OCCCNc1ncnc2sc3c(c12)CCN(Cc1ccccc1)C3
InChIKey: VTDSJLABUZJECS-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 24869 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.48, ALogP 3.04, HBA 6, HBD 2, PSA 61.28, QED 0.67
Compound (SMILES): CC(C)=NNc1nc(O)c2c3c(sc2n1)COC(C)(C)C3
InChIKey: MBYMYVJNLMCSPU-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 306.39, ALogP 3.06, HBA 7, HBD 2, PSA 79.63, QED 0.66
Compound (SMILES): COC(=O)c1nc2ccccc2s1
InChIKey: NGYIWFTZUHRKSF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 193.23, ALogP 2.08, HBA 4, HBD 0, PSA 39.19, QED 0.65
Compound (SMILES): c1cncc(C(c2nnnn2C2CCCC2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIKey: HOERYMIIMXODNO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 447.54, ALogP 2.82, HBA 9, HBD 0, PSA 81.43, QED 0.57
Compound (SMILES): COC(=O)C(C)Oc1cc(C)cc2oc(=O)c3c(c12)CCCC3
InChIKey: ZWNAXHWQBFOLGY-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 316.35, ALogP 2.92, HBA 5, HBD 0, PSA 65.74, QED 0.64
Compound (SMILES): Cc1cccc(Oc2ncc(-c3ccc(Cl)cc3)cn2)c1
InChIKey: DVADJDFKSKVXSM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 296.76, ALogP 4.9, HBA 3, HBD 0, PSA 35.01, QED 0.69
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NCc1ccco1
InChIKey: WZLIESNRQAOHEK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 232.24, ALogP 3.11, HBA 4, HBD 1, PSA 68.31, QED 0.65
Compound (SMILES): COc1cccc(NC(S)=NN2CCN(C)CC2)c1
InChIKey: MGZLSIHNPNDFJD-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 280.4, ALogP 1.56, HBA 4, HBD 2, PSA 40.1, QED 0.5
Compound (SMILES): COc1ccccc1NC(=O)c1sc2ncn(CC(=O)Nc3ccccc3)c(=O)c2c1C
InChIKey: SWKIJQSGPWPMGR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 448.5, ALogP 3.67, HBA 7, HBD 2, PSA 102.32, QED 0.47
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCN(C)C)c(C)c1
InChIKey: MXHZHBIHXSDVMH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 426.54, ALogP -0.25, HBA 6, HBD 2, PSA 108.05, QED 0.58
Compound (SMILES): CCOc1ccc(-c2cnc(NCc3cccc(Cl)c3)n2C)cc1
InChIKey: UWYJQBYGVLNZPM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.84, ALogP 4.75, HBA 4, HBD 1, PSA 39.08, QED 0.7
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)c3ccc(F)cc3)cn(CC(=O)NCCc3ccccc3)c2n1
InChIKey: LUKRIUWJIJUFAR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 443.48, ALogP 3.43, HBA 5, HBD 1, PSA 81.06, QED 0.44
Compound (SMILES): COc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3nc2O)OCCO4)cc1
InChIKey: STRFAHUAHKZUFY-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 510.62, ALogP 3.25, HBA 8, HBD 2, PSA 88.55, QED 0.46
Compound (SMILES): CC(OC(=O)CCc1nc(=O)c2ccccc2n1C)C(=O)NCc1ccc2c(c1)OCO2
InChIKey: CEKPIULGSSGDBI-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 = 1258925.4 nM (pChEMBL 2.9000000953674316)
Descriptors: MW 437.45, ALogP 1.84, HBA 8, HBD 1, PSA 108.75, QED 0.56
Compound (SMILES): Cc1cc(C)n2nc(C(=O)N3CCCC(Nc4ccc(F)c(F)c4)C3)cc2n1
InChIKey: WJDQKPVFSRYBKU-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 385.42, ALogP 3.34, HBA 5, HBD 1, PSA 62.53, QED 0.75
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cncc(Br)c1
InChIKey: YXVXNCMZTNMNHK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 410.29, ALogP 2.88, HBA 4, HBD 1, PSA 79.37, QED 0.84
Compound (SMILES): CCCC(=O)Nc1nnc(COC)s1
InChIKey: UXSFRORMVLYBGN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 215.28, ALogP 1.42, HBA 5, HBD 1, PSA 64.11, QED 0.81