lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)CSc1cc(C)nc(N)n1
InChIKey: PZQODSJREVUUEZ-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 227.29, ALogP 1.02, HBA 6, HBD 1, PSA 78.1, QED 0.47
Compound (SMILES): C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
InChIKey: RCCGLPAFSAEUFD-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 529.01, ALogP 4.91, HBA 6, HBD 1, PSA 113.61, QED 0.23
Compound (SMILES): O=C(NC(=S)NC1CCCCC1)c1ccc(Cl)cc1
InChIKey: YKZILFIZUSNMFV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 296.82, ALogP 3.28, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): Cc1cccc(-n2cc3c(=O)n(C)c(=O)n(C)c3c2)c1
InChIKey: WMIZYAHCOXAZGT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 269.3, ALogP 1.34, HBA 5, HBD 0, PSA 48.93, QED 0.67
Compound (SMILES): COC(=O)C(NC(=O)c1ccccc1C)(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)C(F)(F)F
InChIKey: YSCSYIIMEUAKFL-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 558.52, ALogP 3.47, HBA 10, HBD 2, PSA 157.6, QED 0.18
Compound (SMILES): Cc1csc(NC(=O)c2cnccn2)n1
InChIKey: AKHIEAVJDMFXPW-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 220.26, ALogP 1.49, HBA 5, HBD 1, PSA 67.77, QED 0.83
Compound (SMILES): Cc1cccc(NC(=O)Cn2nc(-c3ccco3)ccc2=O)c1C
InChIKey: XRNDLBRMWMJMOY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.35, ALogP 2.76, HBA 5, HBD 1, PSA 77.13, QED 0.8
Compound (SMILES): COc1cccc(NC(=O)Cn2nnc(C(=O)Nc3ccccc3)c2N)c1
InChIKey: ULCMOXXCFHCXAF-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 366.38, ALogP 1.76, HBA 7, HBD 3, PSA 124.16, QED 0.61
Compound (SMILES): Cc1cccc(N2C(=O)C(Cl)=C(N3CCN(CCOCCO)CC3)C2=O)c1
InChIKey: QWBUDBWLGQXCTR-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 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 393.87, ALogP 0.95, HBA 6, HBD 1, PSA 73.32, QED 0.55
Compound (SMILES): COc1ccc(C2=NOC(C(=O)NCCN3CCOCC3)C2)cc1
InChIKey: HEMZSSJKQWROBJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 333.39, ALogP 0.64, HBA 6, HBD 1, PSA 72.39, QED 0.83
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)C3CCCN3S(=O)(=O)c3cccc4nsnc34)CC2)cc1
InChIKey: WZTCGSUXVHZRPM-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 499.62, ALogP 2.4, HBA 8, HBD 0, PSA 103.78, QED 0.5
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1CCCN(S(=O)(=O)c2ccc3nc(O)ccc3c2)C1
InChIKey: LSUNLZSFYQZKGI-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 429.47, ALogP 3.12, HBA 5, HBD 2, PSA 99.6, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)c(C)c1
InChIKey: QDXAEGNHQYPGGE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.31, ALogP 3.38, HBA 4, HBD 2, PSA 68.82, QED 0.91
Compound (SMILES): O=C(Cn1c(=O)[nH]n(-c2ccccc2)c1=O)N1CCCc2ccccc21
InChIKey: AYZLIRVJAALWJF-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 350.38, ALogP 1.31, HBA 5, HBD 1, PSA 80.1, QED 0.77
Compound (SMILES): Cc1ccc2cc(C3CC(c4ccco4)=NN3S(C)(=O)=O)c(Cl)nc2c1
InChIKey: ZWNMTGDJVLSHBG-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 389.86, ALogP 3.9, HBA 5, HBD 0, PSA 75.77, QED 0.64
Compound (SMILES): CN(C)/C=C/C(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIKey: MATDNLPOOICNFI-BQYQJAHWSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.18, ALogP 4.51, HBA 3, HBD 0, PSA 33.45, QED 0.62
Compound (SMILES): O=C(O)C1CCCCN1C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: XQMVWPOMYHNFQM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.49, ALogP 2.33, HBA 4, HBD 1, PSA 94.99, QED 0.85
Compound (SMILES): Cn1c(=O)c2nc(CCS)[nH]c2n(C)c1=O
InChIKey: MCOOBAUNPPDZOC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 240.29, ALogP -0.57, HBA 6, HBD 2, PSA 72.68, QED 0.69
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCCC2)ccc1Cl
InChIKey: ICEZRRFCTQUWMK-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 378.88, ALogP 3.69, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): CCn1cc(C2=NC(c3ccccc3)CO2)c2ccccc21
InChIKey: DMNNCTYBAVBERL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.37, ALogP 4.18, HBA 3, HBD 0, PSA 26.52, QED 0.71
Compound (SMILES): COc1ccc(C(=O)CC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1
InChIKey: JOMDZBIQDVFSGX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.33, ALogP 2.69, HBA 6, HBD 1, PSA 115.61, QED 0.27
Compound (SMILES): COc1cccc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)c1OC
InChIKey: CHTUWLJHAHUDDL-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 423.49, ALogP 4.47, HBA 5, HBD 1, PSA 65.38, QED 0.66
Compound (SMILES): O=C(CNc1ccccc1Cl)c1ccc(Br)cc1
InChIKey: SLDLOBWEFLKNRB-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 324.61, ALogP 4.4, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): COc1ccccc1NC(=O)c1ccc[n+]([O-])c1
InChIKey: SQINDDVVYGGSLV-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 244.25, ALogP 1.58, HBA 3, HBD 1, PSA 65.27, QED 0.66
Compound (SMILES): CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)NC2CC2)C1=O
InChIKey: QQCNVSSYEQTIAJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 420.47, ALogP 2.37, HBA 4, HBD 3, PSA 107.61, QED 0.6
Compound (SMILES): CCOc1ccccc1C1C(C#N)=C(N)Oc2cc(C)n(Cc3ccccn3)c(=O)c21
InChIKey: TZWDPFZKHIIADA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.47, ALogP 3.22, HBA 7, HBD 1, PSA 103.16, QED 0.69
Compound (SMILES): CC(C)NCCCCOc1ccccc1-c1ccccc1.O=C(O)C(=O)O
InChIKey: OPSLBAMPRXCHOW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 283.42, ALogP 4.51, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): COc1cc(C)c(N(C(C)=O)c2ccccc2)c(C)c1
InChIKey: WPINVFBMZWDBFK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.34, ALogP 4, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): COc1ccc(NC(S)=NNC(=O)c2ccoc2C)cc1OC
InChIKey: XERPTSKCMYOKHU-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 335.39, ALogP 2.65, HBA 5, HBD 3, PSA 85.09, QED 0.34
Compound (SMILES): CCN(Cc1ccccc1)c1ncnc2c1nnn2C
InChIKey: ULBOYYVWNAXQTB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.32, ALogP 1.78, HBA 6, HBD 0, PSA 59.73, QED 0.72
Compound (SMILES): Cc1ccc(COCCN2CCN(S(=O)(=O)c3ccccc3)CCC2=O)cc1
InChIKey: MDHORTJUEZUNRW-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 402.52, ALogP 2.43, HBA 4, HBD 0, PSA 66.92, QED 0.67
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3Cl)cc2)no1
InChIKey: QJWIRXLSLVVFRW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 485.37, ALogP 4.22, HBA 6, HBD 3, PSA 113.33, QED 0.46
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(-c3c[nH]c4ccccc34)n2C)o1
InChIKey: GYEPNOBNSQIHQL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 368.42, ALogP 3.64, HBA 7, HBD 1, PSA 85.94, QED 0.43
Compound (SMILES): c1ccc(-n2nnc(-c3cnc4ccccc4c3)n2)cc1
InChIKey: XKFISZJYSOEPLJ-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.3, ALogP 2.88, HBA 5, HBD 0, PSA 56.49, QED 0.56
Compound (SMILES): COc1ccc(N2C(=O)CC(NCc3cccs3)C2=O)cc1
InChIKey: DMHJRRXEDGRYAG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 316.38, ALogP 2.18, HBA 5, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): O=C(Cc1ccccc1)NNC(=O)Cc1ccccc1
InChIKey: KTANCLWFWIVXSU-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 268.32, ALogP 1.62, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): O=C(CCn1c(=O)c2cccn2c2cccnc21)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: NTDKFJGVLWJVST-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 469.47, ALogP 3.41, HBA 6, HBD 0, PSA 62.85, QED 0.46
Compound (SMILES): CC1=C(C#N)C(=O)OC(C)(C)C1
InChIKey: ZOXMUJGZDRCBIV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 165.19, ALogP 1.55, HBA 3, HBD 0, PSA 50.09, QED 0.51
Compound (SMILES): Cc1ccc2nc(N(Cc3cccnc3)C(=O)CCc3ccccc3)sc2c1
InChIKey: OIHKBCKKQMUHCL-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 387.51, ALogP 5.17, HBA 4, HBD 0, PSA 46.09, QED 0.46
Compound (SMILES): CN1C(=O)C(C)(C)c2cc(S(=O)(=O)NCC3CCC(C(=O)NCc4ccccc4)CC3)ccc21
InChIKey: GLAQERBUSMURLV-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 483.63, ALogP 3.34, HBA 4, HBD 2, PSA 95.58, QED 0.63
Compound (SMILES): CCC(CO)n1c(=S)[nH]c2cc(OC)c(OC)cc2c1=O
InChIKey: NXHLWUWLYVEPPG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.38, ALogP 2.02, HBA 6, HBD 2, PSA 76.48, QED 0.83
Compound (SMILES): O=C(CCc1nc(-c2ccccc2F)no1)NC1CCCCC1
InChIKey: ZKIWWIPUSMTEEJ-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 317.36, ALogP 3.26, HBA 4, HBD 1, PSA 68.02, QED 0.92
Compound (SMILES): Cc1c(C(C)(C)C)c(C=S)n2ccccc12
InChIKey: SVZMMZLVEAPILD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 231.36, ALogP 3.89, HBA 2, HBD 0, PSA 4.41, QED 0.67
Compound (SMILES): O=c1cc(N2CCN(c3cccc(Cl)c3)CC2)[nH]c(=O)n1C1CCCCC1
InChIKey: CHMQQIFPOIZPIJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 388.9, ALogP 3.02, HBA 5, HBD 1, PSA 61.34, QED 0.88
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccc(Cl)s2)sc(C)c1C
InChIKey: PGFDRDAQTRQOFS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 343.86, ALogP 4.51, HBA 5, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): COc1ccc(-n2nnnc2SCc2nc(N)nc(N3CCOCC3)n2)cc1
InChIKey: KZPLTYKLNLPYFO-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 401.46, ALogP 0.57, HBA 12, HBD 1, PSA 129.99, QED 0.58
Compound (SMILES): Cc1ccc2ccc3cccc4ccc1c2c34
InChIKey: KBSPJIWZDWBDGM-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 216.28, ALogP 4.89, HBA 0, HBD 0, PSA 0, QED 0.37
Compound (SMILES): CCNC(=O)/C(C#N)=C/c1c(N2CCN(c3ccccc3)CC2)nc2c(C)cccn2c1=O
InChIKey: RWNSWHWGBCMHEI-KNTRCKAVSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 442.52, ALogP 2.37, HBA 7, HBD 1, PSA 93.74, QED 0.48
Compound (SMILES): O=c1c2c3nc4ccccc4nc3n(-c3ccc4c(c3)OCCO4)c2ncn1C1CCCC1
InChIKey: ZOWLTPUWIYPXAX-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 439.48, ALogP 4.17, HBA 8, HBD 0, PSA 84.06, QED 0.41
Compound (SMILES): Fc1ccc(-n2c(S)nnc2Cc2cccs2)cc1Cl
InChIKey: BVHTUFKEXKLBFF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.82, ALogP 4, HBA 5, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)C1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIKey: MGDBMZNVNMSZMN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.44, ALogP 2.02, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): CCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O
InChIKey: NWQDNQOXIZHQAQ-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 399.4, ALogP 3.15, HBA 8, HBD 2, PSA 148.71, QED 0.58
Compound (SMILES): CC(Oc1ncnc2ccccc12)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: LILZNUGXGNIYTE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 442.5, ALogP 2.06, HBA 7, HBD 1, PSA 110.72, QED 0.62
Compound (SMILES): O=C(Oc1cccc2cccnc12)c1ccco1
InChIKey: GZLFCAJSXRIEDL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 239.23, ALogP 3.05, HBA 4, HBD 0, PSA 52.33, QED 0.51
Compound (SMILES): CCn1cc(S(=O)(=O)Nc2ccc(Cl)cc2F)cn1
InChIKey: MWVYEMRUAFRYQT-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 303.75, ALogP 2.5, HBA 4, HBD 1, PSA 63.99, QED 0.94
Compound (SMILES): COc1cccc(-n2c(C)nc3cc(C(=O)O)ccc32)c1
InChIKey: KOGPOZBIQYKOOX-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 282.3, ALogP 3.04, HBA 4, HBD 1, PSA 64.35, QED 0.8
Compound (SMILES): Cc1cnc(NC(=O)Cc2ccc(Br)cc2)s1
InChIKey: XEMYTRCGCBAPHF-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  39861 nM (pChEMBL 4.39900016784668)
Descriptors: MW 311.2, ALogP 3.4, HBA 3, HBD 1, PSA 41.99, QED 0.94
Compound (SMILES): CCCCNC(=O)Nc1ccnn1C1CCCCC1
InChIKey: GAHVFJPZNZTMMQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 264.37, ALogP 3.31, HBA 3, HBD 2, PSA 58.95, QED 0.8
Compound (SMILES): CC1(c2ccccc2)CC(C)(C)n2c(O)c(C3=NC(=S)NC3=O)c3cccc1c32
InChIKey: VOYIDWUPRXEHNZ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 403.51, ALogP 4, HBA 4, HBD 2, PSA 66.62, QED 0.64
Compound (SMILES): Cn1c(/C=C(\C#N)C(N)=S)ccc1-c1ccc(Br)cc1
InChIKey: TXUBQPFWUJOVLN-DHZHZOJOSA-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 346.25, ALogP 3.65, HBA 3, HBD 1, PSA 54.74, QED 0.52
Compound (SMILES): O=C1c2ccccc2NC2CCCCCN12
InChIKey: KNPFCIQCLDTMEY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 216.28, ALogP 2.45, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): CC(C)(C)NC(=O)CN(C(=O)C[S+]([O-])CC(=O)Nc1ccc(F)cc1)c1ccc2c(c1)OCCO2
InChIKey: XAVTWFJOFAKKPA-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 505.57, ALogP 2.23, HBA 6, HBD 2, PSA 120.03, QED 0.53
Compound (SMILES): O=C(NCc1ccccc1)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: QPRRJLSXXQCRNJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 298.3, ALogP 1.64, HBA 3, HBD 3, PSA 95.5, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3ccc4nnc(-c5ccccc5)n4n3)CC2)cc1
InChIKey: KPQBNFFZNNXBIG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 450.52, ALogP 2.31, HBA 8, HBD 0, PSA 92.93, QED 0.46
Compound (SMILES): COc1ccc(-n2c(O)cc(=O)nc2SCC(=O)N2CCCCC2)cc1
InChIKey: LZPMGRQPLJQWSK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 375.45, ALogP 2.05, HBA 7, HBD 1, PSA 84.66, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)NCc2ccco2)s1
InChIKey: AZCQNYUYYYCTAH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.32, ALogP 2.12, HBA 5, HBD 1, PSA 68.54, QED 0.85
Compound (SMILES): Cc1ccc(OCC(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)cc1
InChIKey: SISPEBJQFYTMFV-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 385.42, ALogP 4.73, HBA 5, HBD 1, PSA 77.25, QED 0.52
Compound (SMILES): CCCCOc1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1.Cl
InChIKey: DOQZZAJWWVCPRO-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  18300 nM (pChEMBL 4.73799991607666)
Descriptors: MW 329.45, ALogP 2.98, HBA 6, HBD 2, PSA 89.23, QED 0.81
Compound (SMILES): COC(=O)c1ccc(CSc2n[nH]c(-c3ccccc3)n2)o1
InChIKey: RQIPOWXXTLOSSW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 315.35, ALogP 3.14, HBA 6, HBD 1, PSA 81.01, QED 0.58
Compound (SMILES): CC(=O)O.Fc1ccc(NC(S)=Nc2cccnc2)cc1
InChIKey: ADHZIYXDUQGPJX-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 247.3, ALogP 3.25, HBA 2, HBD 2, PSA 37.28, QED 0.49
Compound (SMILES): CCC(CC)c1nc(NCCC(=O)O)c2ccccc2n1
InChIKey: RKCKEIDWAMNDPU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 287.36, ALogP 3.42, HBA 4, HBD 2, PSA 75.11, QED 0.82
Compound (SMILES): Cn1ncc2nnn(-c3ccccc3)c(=O)c21
InChIKey: OUVIPUXCTSZLHE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 227.23, ALogP 0.51, HBA 6, HBD 0, PSA 65.6, QED 0.61
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIKey: JNXJCNKEVORZTL-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 336.33, ALogP 2.7, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): Cc1cc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)ccc1Br
InChIKey: IPZAPACCSYFGHV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 480.38, ALogP 3.34, HBA 4, HBD 3, PSA 104.37, QED 0.59
Compound (SMILES): C=C(C)CN=C(S)Nc1cccc(N)n1
InChIKey: WMTCAESMDUPUHW-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 222.32, ALogP 1.94, HBA 3, HBD 3, PSA 63.3, QED 0.32
Compound (SMILES): Cc1ccc2c(c1)N(C(=O)N1CCC(C(=O)Nc3cccc(F)c3)CC1)CCO2
InChIKey: VPMBDQSFOAKPRI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 397.45, ALogP 3.8, HBA 3, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): COc1ccccc1-c1nc2cc3ccccc3cc2nc1-c1ccccc1OC
InChIKey: KCZGWHHRTYCFOQ-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.46, ALogP 6.13, HBA 4, HBD 0, PSA 44.24, QED 0.34
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)Cn2c(COc3ccccc3)[n+](C)c3ccccc32)C1.[Cl-]
InChIKey: IWXLJIBQPYRLHH-UHFFFAOYSA-M
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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 435.59, ALogP 5.05, HBA 4, HBD 0, PSA 44.34, QED 0.39
Compound (SMILES): Cc1c(C(=O)OC2CCCCC2)[nH]c2c1C(=O)CC(C)(C)C2
InChIKey: FZYXWEINNFSDTL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 303.4, ALogP 3.97, HBA 3, HBD 1, PSA 59.16, QED 0.84
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1c(F)cccc1F)c1cccc([N+](=O)[O-])c1
InChIKey: YHJBDVZXEZEDHD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 385.35, ALogP 2.28, HBA 5, HBD 1, PSA 109.62, QED 0.61
Compound (SMILES): NNC(=O)c1ccc(CN2CCCCC2)o1
InChIKey: LOYHPTLRLLWTII-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 223.28, ALogP 0.87, HBA 4, HBD 2, PSA 71.5, QED 0.45
Compound (SMILES): CCCCC#CC1C=CC(Oc2cc(OC)c(OC)c(OC)c2)C(COC(=O)OCC)O1
InChIKey: AMVKWTQCXHLFRT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 448.51, ALogP 4.15, HBA 8, HBD 0, PSA 81.68, QED 0.23
Compound (SMILES): COC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCC4)cc1
InChIKey: TUNRSMOJVCXESH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.48, ALogP 4.02, HBA 4, HBD 2, PSA 88.26, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCSCCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: OKAVURPBQMHPDW-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 514.65, ALogP 0.43, HBA 7, HBD 4, PSA 178.52, QED 0.3
Compound (SMILES): O=C(NCc1cccnc1)c1cccc(S(=O)(=O)NCc2ccccc2)c1
InChIKey: JJXXAKYPAFQSRX-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 381.46, ALogP 2.49, HBA 4, HBD 2, PSA 88.16, QED 0.66
Compound (SMILES): O=C(COC(=O)Cc1ccsc1)NCC12CC3CC(CC(C3)C1)C2
InChIKey: HNVRMUGZXVKTJS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 347.48, ALogP 3.17, HBA 4, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1
InChIKey: PVWLWZXQPXYFNT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 443.28, ALogP 3.17, HBA 6, HBD 1, PSA 115.61, QED 0.52
Compound (SMILES): Cc1cccc(N2C(=O)c3cccc4cccc(c34)C2=O)c1
InChIKey: FLLXOIJOBVIVBT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 287.32, ALogP 3.95, HBA 2, HBD 0, PSA 37.38, QED 0.64
Compound (SMILES): COc1cc(C(CCN2CCCC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc(OC)c1OC
InChIKey: NDXYJOLKUBRFEL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 483.56, ALogP 4.45, HBA 8, HBD 0, PSA 79.6, QED 0.39
Compound (SMILES): CCC(C)(C)C(=O)Nc1nnc(CCc2ccccc2)s1
InChIKey: SJGKORVQBJFCPY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 303.43, ALogP 3.7, HBA 4, HBD 1, PSA 54.88, QED 0.89
Compound (SMILES): C=CCn1c(SC2CCOC2=O)nc2scc(C3CC3)c2c1=O
InChIKey: TUTOTIUSRKDSNY-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 348.45, ALogP 2.93, HBA 7, HBD 0, PSA 61.19, QED 0.47