lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c(O)c1C(c1ccccc1O)c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O
InChIKey: GVQLTUCACZGIMJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 521.4, ALogP 5.87, HBA 6, HBD 3, PSA 96.07, QED 0.27
Compound (SMILES): O=c1c2c(O)cc(-c3ccccc3)nc2[nH]n1-c1ccccc1
InChIKey: HSXYTJUAGNKMOQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 303.32, ALogP 3.09, HBA 4, HBD 2, PSA 70.91, QED 0.6
Compound (SMILES): COc1ccc(-c2cc(=O)n(CCC#N)[nH]2)cc1
InChIKey: NNGLOWXBQWIUHQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 243.27, ALogP 1.77, HBA 4, HBD 1, PSA 70.81, QED 0.89
Compound (SMILES): Cc1[nH]n(-c2nc(-c3ccccc3F)cc(=O)[nH]2)c(=O)c1CCO
InChIKey: ZTINXTQMBFLVST-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 330.32, ALogP 0.9, HBA 5, HBD 3, PSA 103.77, QED 0.66
Compound (SMILES): Cc1cc(-c2c(C)[nH]n(-c3ccc(Cl)cc3)c2=O)[nH]n1
InChIKey: TXWHMWTZYKPLKT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 288.74, ALogP 2.83, HBA 3, HBD 2, PSA 66.47, QED 0.76
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1cccc([N+](=O)[O-])c1O)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIKey: MJOHOGSCUVWOFH-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 497.51, ALogP 4.06, HBA 7, HBD 3, PSA 138.95, QED 0.24
Compound (SMILES): COc1ccc(C(c2c(C)[nH]n(C(N)=S)c2=O)C(C#N)C#N)cc1
InChIKey: CDAJAHLLZBNYGW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.4, ALogP 1.38, HBA 6, HBD 2, PSA 120.62, QED 0.81
Compound (SMILES): CCOC(=O)c1cnc(-n2[nH]c(C)c(Cc3ccccc3)c2=O)[nH]c1=O
InChIKey: VOBINPUJPYFQKS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.37, ALogP 1.32, HBA 6, HBD 2, PSA 109.84, QED 0.67
Compound (SMILES): N#CCCn1[nH]c(-c2ccccc2)cc1=O
InChIKey: FKYHLCXDSXDXRL-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 213.24, ALogP 1.76, HBA 3, HBD 1, PSA 61.58, QED 0.84
Compound (SMILES): CCCCCCCCc1c(O)nc(-n2[nH]c(C)c(CCO)c2=O)[nH]c1=O
InChIKey: GPJUPHDBKRDCHW-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 47400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 364.45, ALogP 1.7, HBA 6, HBD 4, PSA 124, QED 0.48
Compound (SMILES): O=c1c(-c2ccccc2Cl)c[nH]n1-c1ccccc1
InChIKey: MZUXGPWNSZFCJQ-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  97360 nM (pChEMBL 4.01200008392334)
Descriptors: MW 270.72, ALogP 3.49, HBA 2, HBD 1, PSA 37.79, QED 0.76
Compound (SMILES): O=c1c2c(C(F)(F)F)cc(C(F)(F)F)nc2[nH]n1-c1ccccc1
InChIKey: ZWQAEERTGYKMAZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 347.22, ALogP 3.75, HBA 3, HBD 1, PSA 50.68, QED 0.68
Compound (SMILES): CSc1ccc(N=Nc2c(C)[nH]n(C)c2=O)cc1
InChIKey: YXADEZMWYVXVOV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 262.34, ALogP 3.16, HBA 5, HBD 1, PSA 62.51, QED 0.68
Compound (SMILES): Cc1cccc(N=Nc2c(C)[nH]n(-c3ccccc3)c2=O)c1
InChIKey: LIJDRSPSHXYFCW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 292.34, ALogP 4.2, HBA 4, HBD 1, PSA 62.51, QED 0.72
Compound (SMILES): O=c1c(Sc2ccccc2)c(C(F)(F)F)[nH]n1-c1ccccc1
InChIKey: FGFFWXXJHSPOGX-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  4050 nM (pChEMBL 5.39300012588501)
Descriptors: MW 336.34, ALogP 4.34, HBA 3, HBD 1, PSA 37.79, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(N=Nc2c(CSc3ccccn3)[nH]n(-c3ccccc3)c2=O)cc1
InChIKey: POYVWYINJHISNE-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 466.55, ALogP 3.92, HBA 8, HBD 2, PSA 135.56, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(N=Nc2c(-c3ccccc3)[nH]n(-c3nc(-c4ccccc4)cs3)c2=O)cc1
InChIKey: DGWGSCHQWGTPNT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 502.58, ALogP 5.02, HBA 8, HBD 2, PSA 135.56, QED 0.32
Compound (SMILES): NC(=S)n1[nH]c(-c2ccccc2)c(N=Nc2ccccc2C(=O)N2CCOCC2)c1=O
InChIKey: SSGSWSFPANGQFB-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 436.5, ALogP 2.82, HBA 7, HBD 2, PSA 118.07, QED 0.48
Compound (SMILES): COc1ccc(-n2[nH]c(C)cc2=O)cc1
InChIKey: UBOYYMDMWZYJIE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 204.23, ALogP 1.48, HBA 3, HBD 1, PSA 47.02, QED 0.81
Compound (SMILES): COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc(OC)c1OC
InChIKey: CLWXOFDABYJHOI-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 33910 nM (pChEMBL 4.46999979019165)
Descriptors: MW 526.59, ALogP 4.47, HBA 7, HBD 2, PSA 103.27, QED 0.31
Compound (SMILES): Cc1ccc(N2C(=O)C(c3c(C)[nH]n(-c4ccccc4)c3=O)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1
InChIKey: SDOPGOMGIHUEME-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 509.53, ALogP 5.27, HBA 4, HBD 1, PSA 75.17, QED 0.52
Compound (SMILES): O=Nc1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O
InChIKey: ADKMKHLPHXUNRA-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 3867 nM (pChEMBL 5.409999847412109)
Descriptors: MW 265.27, ALogP 3.23, HBA 4, HBD 1, PSA 67.22, QED 0.74
Compound (SMILES): Cc1[nH]n(C2=NCCS2)c(=O)c1N=Nc1ccccc1
InChIKey: MNEPKNQLCRABFD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 287.35, ALogP 2.85, HBA 6, HBD 1, PSA 74.87, QED 0.86
Compound (SMILES): Cc1[nH]n(-c2ncc(-c3ccccc3)s2)c(=O)c1C(c1ccc(Cl)cc1)C(C#N)C#N
InChIKey: BGAVJZLWCJRXEB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 445.94, ALogP 5.05, HBA 6, HBD 1, PSA 98.26, QED 0.46
Compound (SMILES): Cc1[nH]n(-c2nc(-c3ccccc3)cc(=O)[nH]2)c(=O)c1CCO
InChIKey: OJRDJBUJACVYFQ-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of human intestinal alkaline phosphatase via a luminescent assay&lt;not set&gt;. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 312.33, ALogP 0.76, HBA 5, HBD 3, PSA 103.77, QED 0.66
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc(C(N)=O)cc1
InChIKey: AWKWBGDUEQKURO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 = 20942 nM (pChEMBL 4.679999828338623)
Descriptors: MW 321.34, ALogP 2.99, HBA 5, HBD 2, PSA 105.6, QED 0.72
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=O)NC1=O
InChIKey: BAOYWDFZNQUZNR-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 activators: cell-based high throughput assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 312.29, ALogP 0.22, HBA 5, HBD 3, PSA 113.06, QED 0.54
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1O
InChIKey: QMLOZOJEJRNFAL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 294.31, ALogP 3.6, HBA 5, HBD 2, PSA 82.74, QED 0.72
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=S)NC1=O
InChIKey: SFWRNQLOTDZVRJ-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 328.35, ALogP 0.39, HBA 5, HBD 3, PSA 95.99, QED 0.42
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1/C=C1/C(=O)NN(c2ccc(F)c(Cl)c2)C1=O
InChIKey: RYKIVIMLEWYOIC-GDNBJRDFSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 412.81, ALogP 2.73, HBA 4, HBD 2, PSA 87.2, QED 0.51
Compound (SMILES): CC(=O)/C=C(\O)c1c(C)[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: NVPHOZNWDXEQGV-AUWJEWJLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 375.84, ALogP 3.74, HBA 6, HBD 2, PSA 87.98, QED 0.54
Compound (SMILES): CC(C)(C)c1cc(=O)n(-c2ccccc2)[nH]1
InChIKey: UYIWWAIQDLOQOX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 216.28, ALogP 2.46, HBA 2, HBD 1, PSA 37.79, QED 0.78
Compound (SMILES): CCOC(=O)c1cnc(-n2[nH]c(C)cc2=O)[nH]c1=O
InChIKey: UAAWALRVKREGDG-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 264.24, ALogP -0.27, HBA 6, HBD 2, PSA 109.84, QED 0.74
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1cccc(Cl)c1
InChIKey: RVSHIHOCHANTEL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.76, ALogP 4.54, HBA 4, HBD 1, PSA 62.51, QED 0.71
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1Sc1ccc(Cl)cc1
InChIKey: RAJDNSGRBFIOLG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 316.81, ALogP 4.28, HBA 3, HBD 1, PSA 37.79, QED 0.78
Compound (SMILES): O=c1[nH][nH]c2cc(=O)n(-c3cccc(C(F)(F)F)c3)nc12
InChIKey: RVYWVPRFDFRPSQ-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 296.21, ALogP 1.42, HBA 4, HBD 2, PSA 83.54, QED 0.71
Compound (SMILES): Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1N=Nc1cccnc1
InChIKey: HDBDVNKRGBYKDX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 313.75, ALogP 3.94, HBA 5, HBD 1, PSA 75.4, QED 0.74
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc([N+](=O)[O-])cc1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIKey: KFOMNSILEPOUOI-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P62136
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP5: fluorescence-based biochemical high throughput dose response assay for inhibitors of Protein Phosphatase 1 (PP1). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Screening assay (PP1 inhibitors in singlate))]
Measurement: IC50 = 29894 nM (pChEMBL 4.519999980926514)
Descriptors: MW 481.51, ALogP 4.35, HBA 6, HBD 2, PSA 118.72, QED 0.28
Compound (SMILES): Cc1[nH]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1C
InChIKey: HLMSNQZZJAMDED-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 316.34, ALogP 2.81, HBA 6, HBD 1, PSA 93.82, QED 0.59
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(C(=O)O)cc1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIKey: PFRXTDRRFFQXBY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 480.52, ALogP 4.14, HBA 5, HBD 3, PSA 112.88, QED 0.34
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc(F)cc1
InChIKey: QLHJXZLOZIQRHK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  84659 nM (pChEMBL 4.072000026702881)
Descriptors: MW 296.31, ALogP 4.03, HBA 4, HBD 1, PSA 62.51, QED 0.73
Compound (SMILES): COc1ccc(-n2nc3c(=O)[nH][nH]c3cc2=O)cc1
InChIKey: UUKNFTQIDSRUQI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 258.24, ALogP 0.41, HBA 5, HBD 2, PSA 92.77, QED 0.7
Compound (SMILES): CCOc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OC
InChIKey: FYNVXIRZHARHMJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 510.59, ALogP 4.85, HBA 6, HBD 2, PSA 94.04, QED 0.31
Compound (SMILES): CCc1c(C)[nH]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)c1=O
InChIKey: JGENNYXJIXQHAT-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 374.42, ALogP 3.08, HBA 5, HBD 2, PSA 101.39, QED 0.67
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccccc1[N+](=O)[O-])C(C#N)C#N
InChIKey: OARIAFKCQWDTON-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 7280 nM (pChEMBL 5.139999866485596)
Descriptors: MW 373.37, ALogP 3.18, HBA 6, HBD 1, PSA 128.51, QED 0.54
Compound (SMILES): Cc1[nH]n(C(C)(C)C)c(=O)c1Sc1ccc(Cl)cc1
InChIKey: ORJGIKCWFUFXCO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.82, ALogP 4.04, HBA 3, HBD 1, PSA 37.79, QED 0.91
Compound (SMILES): Cc1[nH]n(C)c(=O)c1C(=O)c1c(-c2ccccc2Cl)noc1C
InChIKey: ZURZEWJXXMCGDW-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 331.76, ALogP 2.87, HBA 5, HBD 1, PSA 80.89, QED 0.75
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1CCOC(=O)c1cccc(C(F)(F)F)c1
InChIKey: UHFBUDYPJNXILO-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 390.36, ALogP 3.89, HBA 4, HBD 1, PSA 64.09, QED 0.67
Compound (SMILES): Cc1cc(=O)n(-c2ccc(C(=O)O)cc2)[nH]1
InChIKey: UCPCNLOLCYTUOE-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 218.21, ALogP 1.17, HBA 3, HBD 2, PSA 75.09, QED 0.79
Compound (SMILES): CCOC(=O)Cc1cc(=O)n(-c2nc3ccccc3s2)[nH]1
InChIKey: IUZPZQBUWCLOSF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 303.34, ALogP 1.88, HBA 6, HBD 1, PSA 76.98, QED 0.75
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1nccs1
InChIKey: DHFGPEKKZYFHOI-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 285.33, ALogP 3.35, HBA 6, HBD 1, PSA 75.4, QED 0.75
Compound (SMILES): CCCCCCc1c(C)nc(-n2[nH]c(C)c(CCO)c2=O)[nH]c1=O
InChIKey: JOQQJWIDHTUMPI-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1687 nM (pChEMBL 5.769999980926514)
Descriptors: MW 334.42, ALogP 1.52, HBA 5, HBD 3, PSA 103.77, QED 0.64
Compound (SMILES): Cc1cc(=O)n(CCCc2ccccc2)[nH]1
InChIKey: UKNIIQCTLSHOGP-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 36450 nM (pChEMBL 4.440000057220459)
Descriptors: MW 216.28, ALogP 2.12, HBA 2, HBD 1, PSA 37.79, QED 0.83
Compound (SMILES): CCOC(=O)Cc1cc(O)c2c(=O)n(-c3ccccc3)[nH]c2n1
InChIKey: NZSFZAOBVWTWIK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.31, ALogP 1.52, HBA 6, HBD 2, PSA 97.21, QED 0.71
Compound (SMILES): Cc1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)c1CCO
InChIKey: AUTRCYVPINGXNU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.15, ALogP 2.32, HBA 3, HBD 2, PSA 58.02, QED 0.91
Compound (SMILES): Cc1ccc(N=Nc2c(CSc3ccccn3)[nH]n(-c3ccccc3)c2=O)cc1
InChIKey: JROWSGBRPOWLSF-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 401.5, ALogP 5.58, HBA 6, HBD 1, PSA 75.4, QED 0.34
Compound (SMILES): Cc1cc(-c2c(C)[nH]n(-c3ccc(Cl)cc3)c2=O)n(-c2ccc(Cl)cc2)n1
InChIKey: SRJBHCHZOXMQFN-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 399.28, ALogP 4.94, HBA 4, HBD 1, PSA 55.61, QED 0.53
Compound (SMILES): CCOC(=O)c1sc(-n2[nH]c(C)cc2=O)nc1C
InChIKey: ABKXLSQLCYGABY-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 267.31, ALogP 1.42, HBA 6, HBD 1, PSA 76.98, QED 0.85
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1cccc(C(=O)O)c1
InChIKey: ZSFHBUZPDGQFJX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 322.32, ALogP 3.59, HBA 5, HBD 2, PSA 99.81, QED 0.72
Compound (SMILES): Cc1[nH]n(-c2ncc(-c3ccc(Cl)cc3)s2)c(=O)c1C(c1ccc(Cl)cc1)C(C#N)C#N
InChIKey: MQKGOGPPNXCWRF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 480.38, ALogP 5.7, HBA 6, HBD 1, PSA 98.26, QED 0.4
Compound (SMILES): COC(=O)Cc1c(C)[nH]n(-c2cc(Cl)cc(Cl)c2)c1=O
InChIKey: PHQNBTLUDOHTEN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.16, ALogP 2.5, HBA 4, HBD 1, PSA 64.09, QED 0.89
Compound (SMILES): Cc1ccc(N=Nc2c(C)[nH]n(-c3ccccc3)c2=O)cc1Br
InChIKey: FIOXXJHQUXTNTR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 371.24, ALogP 4.96, HBA 4, HBD 1, PSA 62.51, QED 0.65
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc2c(c1)OCCO2
InChIKey: RYJKCMGWKIWLDY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.35, ALogP 3.66, HBA 6, HBD 1, PSA 80.97, QED 0.74
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1CCOC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: TVRMBYBAQCXRKE-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.36, ALogP 3.89, HBA 4, HBD 1, PSA 64.09, QED 0.67
Compound (SMILES): CCOc1ccc(N=Nc2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIKey: RCTOLZDEFSEMIC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 322.37, ALogP 4.29, HBA 5, HBD 1, PSA 71.74, QED 0.71
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)c[nH]n1-c1ccccc1
InChIKey: NQOFGHFQXWHDHE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 270.72, ALogP 3.49, HBA 2, HBD 1, PSA 37.79, QED 0.76
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]n1-c1nc2ccccc2[nH]1
InChIKey: ZQVWBWDSXXBVDK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.3, ALogP 2.71, HBA 3, HBD 2, PSA 66.47, QED 0.59
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1c(Cl)cccc1Cl
InChIKey: AUZIPXZKBRIGIJ-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 347.21, ALogP 5.2, HBA 4, HBD 1, PSA 62.51, QED 0.65
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C1(C(F)(F)F)C(=O)N(c2ccc(F)cc2)C2=C1C(=O)CC(C)(C)C2
InChIKey: GBHOPVROEOXQKI-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 513.49, ALogP 5.1, HBA 4, HBD 1, PSA 75.17, QED 0.5
Compound (SMILES): COc1cccc(C(C[N+](=O)[O-])c2c(C)[nH]n(-c3ccccc3)c2=O)c1
InChIKey: VEMQQOYMUODDMI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.38, ALogP 2.89, HBA 5, HBD 1, PSA 90.16, QED 0.54
Compound (SMILES): CC(=O)c1c(CC(=O)O)[nH]n(-c2nc3ccccc3s2)c1=O
InChIKey: SFTAWANOILMJTF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.33, ALogP 1.6, HBA 6, HBD 2, PSA 105.05, QED 0.71
Compound (SMILES): Cc1cc(-c2c(C)[nH]n(-c3ccc(Cl)cc3)c2=O)n(-c2ccccc2)n1
InChIKey: ZPNMLIXYABYUPS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.84, ALogP 4.29, HBA 4, HBD 1, PSA 55.61, QED 0.59
Compound (SMILES): Cc1[nH]n(C(C)(C)C)c(=O)c1Sc1ccccc1
InChIKey: LQGUERAXGXAYBG-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 262.38, ALogP 3.39, HBA 3, HBD 1, PSA 37.79, QED 0.9
Compound (SMILES): CCCCn1[nH]c(-c2ccccc2)cc1=O
InChIKey: OXWJXKNYBGAZIL-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 2965 nM (pChEMBL 5.53000020980835)
Descriptors: MW 216.28, ALogP 2.64, HBA 2, HBD 1, PSA 37.79, QED 0.84
Compound (SMILES): CCOC(=O)CCc1c(C)nc(-n2[nH]c(C)c(CCO)c2=O)[nH]c1=O
InChIKey: HTJHAZFKQFXCLI-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.38, ALogP -0.1, HBA 7, HBD 3, PSA 130.07, QED 0.6
Compound (SMILES): COC(=O)Cc1cc(=O)n(-c2nc3ccccc3s2)[nH]1
InChIKey: XGKLCYVTQPDOEK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.32, ALogP 1.49, HBA 6, HBD 1, PSA 76.98, QED 0.74
Compound (SMILES): Cc1ccc(SCc2cc(O)c3c(=O)n(-c4ccccc4)[nH]c3n2)cc1
InChIKey: YFDNKJDNULXAFN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 363.44, ALogP 4.02, HBA 5, HBD 2, PSA 70.91, QED 0.54
Compound (SMILES): Cc1cc(=O)n(-c2ccc3ccccc3n2)[nH]1
InChIKey: JWOSTXNRDXXHPH-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  30400 nM (pChEMBL 4.517000198364258)
Descriptors: MW 225.25, ALogP 2.02, HBA 3, HBD 1, PSA 50.68, QED 0.69
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1c(O)cc(S(=O)(=O)N(C)C)c2ccccc12
InChIKey: CHDCCKRZZZOHDL-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 451.51, ALogP 4, HBA 7, HBD 2, PSA 120.12, QED 0.45
Compound (SMILES): COc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OC
InChIKey: OQZYZUJJBKGCEI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 496.57, ALogP 4.46, HBA 6, HBD 2, PSA 94.04, QED 0.35
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1-c1ccc(Cl)cc1
InChIKey: XOGIDJWLCNSFFI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 284.75, ALogP 3.79, HBA 2, HBD 1, PSA 37.79, QED 0.76
Compound (SMILES): CC(=O)c1cccc(N=Nc2c(-c3ccccc3)[nH]n(-c3ccccc3)c2=O)c1
InChIKey: KDZBUAAWPAKLDK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 382.42, ALogP 5.45, HBA 5, HBD 1, PSA 79.58, QED 0.37
Compound (SMILES): COC(=O)Cc1cc(=O)n(-c2ccccc2)[nH]1
InChIKey: JZDMZJKOTLJYSI-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 232.24, ALogP 0.88, HBA 4, HBD 1, PSA 64.09, QED 0.8
Compound (SMILES): O=c1c(N=Nc2ccc(F)cc2)c(CSc2ccccn2)[nH]n1-c1ccccc1
InChIKey: KYBJGQYWWLRQGZ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 405.46, ALogP 5.41, HBA 6, HBD 1, PSA 75.4, QED 0.34
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1/C=C1/C(=O)NN(c2ccc(F)cc2)C1=O
InChIKey: DDKBPKKWCKFACV-BOPFTXTBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.36, ALogP 2.07, HBA 4, HBD 2, PSA 87.2, QED 0.54
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]n1-c1nc2ccccc2s1
InChIKey: USKNSFTWIPDZFI-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 293.35, ALogP 3.44, HBA 4, HBD 1, PSA 50.68, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)cc1
InChIKey: JFKKBFIRBQCLPC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.33, ALogP 2.72, HBA 4, HBD 2, PSA 75.7, QED 0.61
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1cccc([N+](=O)[O-])c1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIKey: CSZZLYHNHCKPJN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 481.51, ALogP 4.35, HBA 6, HBD 2, PSA 118.72, QED 0.28
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]n1-c1ccc([N+](=O)[O-])cc1
InChIKey: OABSOCGJVXDRKG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.27, ALogP 2.74, HBA 4, HBD 1, PSA 80.93, QED 0.59
Compound (SMILES): CCc1c(C)[nH]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1=O
InChIKey: BHFPQBJNRAMXFX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.37, ALogP 3.07, HBA 6, HBD 1, PSA 93.82, QED 0.59