lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1ccccc1[N+](=O)[O-]
InChIKey: BXYKVVNZXJZQTH-OQLLNIDSSA-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 270.25, ALogP 1.75, HBA 5, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): Cc1ccccc1/N=C1\C(Cl)=C(O)OC1NC(=O)c1ccccc1
InChIKey: ANKSIMHAHFVJGM-HMMYKYKNSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.78, ALogP 3.82, HBA 4, HBD 2, PSA 70.92, QED 0.89
Compound (SMILES): COC1(OC)C(=N/O)/C(=N\O)CCC1O
InChIKey: ZUFRGTAGBALZJA-UXINQVNVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 218.21, ALogP -0.21, HBA 7, HBD 3, PSA 103.87, QED 0.34
Compound (SMILES): O=C(/N=C1\c2ccccc2CN1c1cccc(Cl)c1)c1cccnc1
InChIKey: VFURZJZXOSNFFS-FCDQGJHFSA-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 347.81, ALogP 4.34, HBA 2, HBD 0, PSA 45.56, QED 0.69
Compound (SMILES): O=C(CN1C(=O)CSc2ccccc21)N/N=C/c1ccco1
InChIKey: MXPBDUNUNHXMFU-LZYBPNLTSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.35, ALogP 1.87, HBA 5, HBD 1, PSA 74.91, QED 0.69
Compound (SMILES): Cc1ccccc1NC1=CC(=O)CC(C)(C)C1
InChIKey: SOPAHYKHHSLSLX-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 229.32, ALogP 3.68, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): Cc1ccc(NCc2nnc(SC(C)C(=O)N/N=C/c3ccc(C)o3)n2-c2ccccc2)cc1
InChIKey: DXRHPFHUWYXPMF-JFLMPSFJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 474.59, ALogP 4.72, HBA 8, HBD 2, PSA 97.34, QED 0.21
Compound (SMILES): Cc1occc1C(=O)N/N=C/c1cccnc1
InChIKey: IEPYVUGXSJPOHQ-RIYZIHGNSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 229.24, ALogP 1.75, HBA 4, HBD 1, PSA 67.49, QED 0.64
Compound (SMILES): COc1cccc2cc(C(N)=O)/c(=N/NC(=O)COc3ccc(Cl)cc3)oc12
InChIKey: VFOCVHXYIWYOQJ-NMWGTECJSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.81, ALogP 2.2, HBA 6, HBD 2, PSA 116.15, QED 0.61
Compound (SMILES): CC(=O)Nc1cccc(C(=O)N/N=C/c2ccc(C)o2)c1
InChIKey: GDPIYHUPEWZQMC-CXUHLZMHSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 285.3, ALogP 2.31, HBA 4, HBD 2, PSA 83.7, QED 0.67
Compound (SMILES): COc1cccc(/C=N/Nc2[nH]cnc3c4cc(C)ccc4nc2-3)c1OC
InChIKey: SDRSGGPDAMZASS-AUEPDCJTSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q2Q167
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high-throughput dose response assay to identify inhibitors of Hepatitis C Virus (HCV) core protein dimerization. (Class of assay: confirmatory) [Related pubchem assays: 2152 (Confirmation screen (HCV dimerization inhibitors).), 1899 (Primary screen (HCV dimerization inhibitors).), 1911 (Summary AID.)]
Measurement: IC50 > 49751 nM (pChEMBL 4.302999973297119)
Descriptors: MW 361.41, ALogP 3.83, HBA 6, HBD 2, PSA 84.42, QED 0.42
Compound (SMILES): CC(C)(CO)/N=C/c1c(O)[nH]c2ccccc12
InChIKey: HFMMPSUPIZPKFV-VGOFMYFVSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 232.28, ALogP 2.06, HBA 3, HBD 3, PSA 68.61, QED 0.71
Compound (SMILES): Oc1ccc(Cl)cc1/C=N/c1nccs1
InChIKey: WGZVLJUHCOVVHI-AWNIVKPZSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 238.7, ALogP 3.25, HBA 4, HBD 1, PSA 45.48, QED 0.82
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(-c3ccccc3)cc2)cc1O
InChIKey: VFKBXPADMYCZGJ-HYARGMPZSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 346.39, ALogP 3.83, HBA 4, HBD 2, PSA 70.92, QED 0.54
Compound (SMILES): CC(=O)O/N=C(/c1nonc1N)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIKey: YGJWIABZGUHXEO-HKWRFOASSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 409.79, ALogP 1.26, HBA 10, HBD 1, PSA 153.22, QED 0.26
Compound (SMILES): Fc1cccc(F)c1/C=N/N1CCOCC1
InChIKey: REFGTMVXLYFRSO-RIYZIHGNSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 226.23, ALogP 1.63, HBA 3, HBD 0, PSA 24.83, QED 0.72
Compound (SMILES): Cc1cc(C)n(-c2nnc(C)n2/N=C/c2ccc(O)cc2)n1
InChIKey: LZKFBXBBSFNMEO-CXUHLZMHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.33, ALogP 1.98, HBA 7, HBD 1, PSA 81.12, QED 0.75
Compound (SMILES): COc1ccccc1CC1/C(=N/O)C2CCN1CC2.Cl
InChIKey: PSCREBROFGOHCG-GEEYTBSJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 260.34, ALogP 2.16, HBA 4, HBD 1, PSA 45.06, QED 0.67
Compound (SMILES): O=C(N/N=C/c1cccs1)c1cccc2cc[nH]c12
InChIKey: CKCOVVRZIBGGEZ-CXUHLZMHSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 269.33, ALogP 2.99, HBA 3, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)Cc1coc2cc(C)ccc12
InChIKey: VGZDXCDITVWVSG-SDNWHVSQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.33, ALogP 2.15, HBA 6, HBD 1, PSA 106.32, QED 0.51
Compound (SMILES): COC(=O)c1ccc(/C=N\n2c(C)nnc2C)cc1
InChIKey: HRSXOELBGAQFIQ-ZSOIEALJSA-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 258.28, ALogP 1.56, HBA 6, HBD 0, PSA 69.37, QED 0.62
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1/C(=N/O)CC(C)(C)C2
InChIKey: URGXVVUPNVVXMR-QGOAFFKASA-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 269.35, ALogP 3.33, HBA 4, HBD 1, PSA 50.41, QED 0.64
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cccnc2)cs1
InChIKey: KTWFBTLUINXTPR-VGOFMYFVSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 245.31, ALogP 2.22, HBA 4, HBD 1, PSA 54.35, QED 0.67
Compound (SMILES): C/C(=N\NC(=O)c1cccc(C)c1)c1cccc(NC(=O)c2ccco2)c1
InChIKey: WVCSMTLPOVQQLI-HZHRSRAPSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 361.4, ALogP 3.99, HBA 4, HBD 2, PSA 83.7, QED 0.53
Compound (SMILES): CC/C(=N\O)c1c(O)c2c(n(-c3ccccc3)c1=O)CCCC2
InChIKey: WMFPWFUGAKYJDY-XMHGGMMESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.37, ALogP 3.01, HBA 5, HBD 2, PSA 74.82, QED 0.52
Compound (SMILES): C/C(CC(=O)Nc1ccccn1)=N\NC(=O)c1ccncc1
InChIKey: YXUCIMZHJLSRJQ-YBFXNURJSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 297.32, ALogP 1.61, HBA 5, HBD 2, PSA 96.34, QED 0.65
Compound (SMILES): Cc1ccc(N/N=C2\CC(=O)c3ccccc32)cc1Cl
InChIKey: RDBCZDHFEAODBS-XDJHFCHBSA-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 284.75, ALogP 4.05, HBA 3, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): CCOC(=O)c1oc2ccc(/C=N/O)c(Cl)c2c1C
InChIKey: UGYRFBUDURQYLG-GIDUJCDVSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 281.7, ALogP 3.38, HBA 5, HBD 1, PSA 72.03, QED 0.41
Compound (SMILES): C=CCN1C(=O)C(Cc2ccc(F)cc2)S/C1=N/N=C/c1ccco1
InChIKey: GEKDRDHNGSAMLF-HMGLBJTLSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.41, ALogP 3.48, HBA 5, HBD 0, PSA 58.17, QED 0.45
Compound (SMILES): Cc1sc2nc(C)n(/N=C/c3ccccc3)c(=O)c2c1C
InChIKey: VCBANENQENLRKW-RQZCQDPDSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 297.38, ALogP 3.27, HBA 5, HBD 0, PSA 47.25, QED 0.68
Compound (SMILES): C/C(=N\NC(=O)c1cc(C)oc1C)c1ccc2ccccc2c1
InChIKey: DEOMEBHENMPRGP-DEDYPNTBSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 306.37, ALogP 4.2, HBA 3, HBD 1, PSA 54.6, QED 0.58
Compound (SMILES): CC(C)=CCC(C)(C)/C=N/NC(N)=O
InChIKey: RYKCGRCUMVCFQM-KPKJPENVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 197.28, ALogP 2.02, HBA 2, HBD 2, PSA 67.48, QED 0.4
Compound (SMILES): C/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1ccc(NC(=O)c2ccc(C)s2)cc1
InChIKey: XFECPRAVYQFQHI-FSJBWODESA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 474.38, ALogP 4.27, HBA 6, HBD 2, PSA 88.38, QED 0.43
Compound (SMILES): Cn1c(=O)c2c(nc(N/N=C/c3ccc(OC(=O)c4ccco4)cc3)n2Cc2ccc(F)cc2)n(C)c1=O
InChIKey: YUWHHJMWMQNBJL-CCVNUDIWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 516.49, ALogP 2.88, HBA 11, HBD 1, PSA 125.65, QED 0.15
Compound (SMILES): CC12/C(=N/O)C3C4CC5C3/C(=N/O)C1C5C42
InChIKey: DCTVZVDSTNAXOE-FXYWYECCSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 218.26, ALogP 1.42, HBA 4, HBD 2, PSA 65.18, QED 0.48
Compound (SMILES): C/C(=N\NC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1
InChIKey: HGTWOLHWCSCZAX-YBFXNURJSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 304.75, ALogP 3.56, HBA 2, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): Clc1ccc(/C=N/c2c(-c3ccc(Cl)cc3)nc3n2CCS3)cc1
InChIKey: MBXJVUOGGGNDKH-SRZZPIQSSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.3, ALogP 5.71, HBA 4, HBD 0, PSA 30.18, QED 0.55
Compound (SMILES): COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(S(C)(=O)=O)ccc21
InChIKey: LCADPBIUWURBPW-DQSJHHFOSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 585.73, ALogP 3.64, HBA 8, HBD 0, PSA 115.11, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)c(/C=N/CC3CCCO3)c2O)cc1
InChIKey: ASFLXRNIIBFGSW-HYARGMPZSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 392.42, ALogP 3.75, HBA 7, HBD 1, PSA 102.78, QED 0.39
Compound (SMILES): Clc1ccc(/N=C(\c2ccccc2)N2CCOCC2)cc1Cl
InChIKey: XIGRAOLFFCSXTG-LVZFUZTISA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.23, ALogP 4.4, HBA 2, HBD 0, PSA 24.83, QED 0.6
Compound (SMILES): Cc1ccc(/C=N/OC(=O)c2c(C)noc2-c2snnc2C)cc1
InChIKey: OMUXQKNMXPNYDU-CAOOACKPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 342.38, ALogP 3.31, HBA 8, HBD 0, PSA 90.47, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCS/C1=N/Cc1ccccc1
InChIKey: MBVCJULKOWLBAG-HTXNQAPBSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 345.86, ALogP 4.48, HBA 3, HBD 1, PSA 44.7, QED 0.89
Compound (SMILES): COc1ccc(/C=N/Nc2nc(-c3ccc(C)cc3)c(NC(C)=O)s2)cc1OC
InChIKey: HDGPPVFZLOSWLZ-WSDLNYQXSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 410.5, ALogP 4.54, HBA 7, HBD 2, PSA 84.84, QED 0.44
Compound (SMILES): COc1ccc(/C(C)=N\Nc2nc(O)cc(-c3ccccc3)n2)cc1
InChIKey: VPCMZQHQQJKAHI-XKZIYDEJSA-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 334.38, ALogP 3.69, HBA 6, HBD 2, PSA 79.63, QED 0.55
Compound (SMILES): O=C(N/N=C\C1CC=CCC1)c1ccc(Br)o1
InChIKey: PDJKTJRIVHHRDK-ZSOIEALJSA-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 297.15, ALogP 3.11, HBA 3, HBD 1, PSA 54.6, QED 0.53
Compound (SMILES): C(=N/n1cnnc1)\c1cn(-c2cccs2)nc1-c1ccccc1
InChIKey: SKOANANDXYLZNX-DJKKODMXSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.38, ALogP 3.07, HBA 7, HBD 0, PSA 60.89, QED 0.54
Compound (SMILES): CC1(C)CC(=O)C(/C=N/CCN2CCOCC2)=C(O)C1
InChIKey: ZUWDGGRKDVPAQD-LFIBNONCSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 280.37, ALogP 1.59, HBA 5, HBD 1, PSA 62.13, QED 0.79
Compound (SMILES): Oc1ccc(/C=N/NC(=S)NCCN2CCOCC2)c(O)c1
InChIKey: CYBFZQOVBPAXGO-MHWRWJLKSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 324.41, ALogP 0.23, HBA 6, HBD 4, PSA 89.35, QED 0.35
Compound (SMILES): O=C(N/N=C/c1coc2ccccc2c1=O)c1ccncc1
InChIKey: YFNDGAPTSYRUMC-GIJQJNRQSA-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 293.28, ALogP 1.95, HBA 5, HBD 1, PSA 84.56, QED 0.59
Compound (SMILES): COC(=O)/C(=N/Nc1ccccc1Cl)Sc1nnc(C(O)c2ccccc2)n1-c1ccccc1
InChIKey: CPVQHCRYMVLZRE-SLMZUGIISA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 493.98, ALogP 4.69, HBA 9, HBD 2, PSA 101.63, QED 0.13
Compound (SMILES): CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C/c2ccc(C(=O)N3[C@H](c4ccc(C)cc4)[C@@H](C)CC[C@H]3C(=O)OC)cc2)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: QVTOMRNVXJVGEK-ITTJWVQDSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 741.88, ALogP 6.81, HBA 10, HBD 1, PSA 134.22, QED 0.06
Compound (SMILES): COc1cccc2cc(S(=O)(=O)c3ccc(C)cc3)/c(=N/NS(=O)(=O)c3ccc(C)cc3)oc12
InChIKey: QNZOQWKHFMBFJF-IZHYLOQSSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 498.58, ALogP 3.69, HBA 7, HBD 1, PSA 115.04, QED 0.41
Compound (SMILES): CCOC(=O)N/N=C/c1ccc(F)cc1F
InChIKey: JLCLNTPILPKYCG-AWNIVKPZSA-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 228.2, ALogP 2.04, HBA 3, HBD 1, PSA 50.69, QED 0.64
Compound (SMILES): CC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N/N=C/C1=C(N2CCOCC2)/C(=C\c2cccc([N+](=O)[O-])c2)CC1
InChIKey: DPFMDQHSXXGXIS-CSERKMJGSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 561.68, ALogP 4.18, HBA 7, HBD 2, PSA 126.17, QED 0.28
Compound (SMILES): COc1ccc(C(=O)O/N=C2\CCCc3nonc32)cc1
InChIKey: QWCFDEKAWOHARH-RVDMUPIBSA-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 287.27, ALogP 1.98, HBA 7, HBD 0, PSA 86.81, QED 0.63
Compound (SMILES): CN(C)CCCNCCNC(=O)/C=N\O.Cl
InChIKey: NMGCDGVVCSCJOC-JCTPKUEWSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 216.28, ALogP -0.9, HBA 5, HBD 3, PSA 76.96, QED 0.21
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: WCAWQIWJPFFYGV-FSJBWODESA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 8516.57 nM (pChEMBL 5.070000171661377)
Descriptors: MW 435.83, ALogP 4.46, HBA 7, HBD 1, PSA 115.56, QED 0.27
Compound (SMILES): O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2)N/N=C/c1cccc(Br)c1
InChIKey: DTBXNIXIWQNENO-CVKSISIWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 544.43, ALogP 3.56, HBA 6, HBD 1, PSA 97.3, QED 0.35
Compound (SMILES): COc1ccccc1/C=N/N1C(=O)C(CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)S/C1=N\c1cccc(C)c1C
InChIKey: WAPVIXYUNVBOJS-PPAHQURKSA-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 561.62, ALogP 5.22, HBA 9, HBD 1, PSA 135.73, QED 0.21
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)nc1
InChIKey: RVCQFTIVJSAIDP-BHGWPJFGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 389.39, ALogP 4.58, HBA 6, HBD 1, PSA 85.35, QED 0.3
Compound (SMILES): CCn1c2ccccc2c2cc(/N=C3/SC(CC(=O)Nc4ccccc4)C(=O)N3C)ccc21
InChIKey: DKJZLGBOWOGDDO-BYCLXTJYSA-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 456.57, ALogP 5.4, HBA 5, HBD 1, PSA 66.7, QED 0.44
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccnc2)cc1Cn1nc([N+](=O)[O-])c(Br)c1C
InChIKey: AQBUNQAZKZGBTI-LSFURLLWSA-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 473.29, ALogP 3.08, HBA 8, HBD 1, PSA 124.54, QED 0.32
Compound (SMILES): Cc1ccsc1/C=N/n1cnc2sc(C)c(C)c2c1=O
InChIKey: JUTQLICAIRJKKZ-OMCISZLKSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 303.41, ALogP 3.33, HBA 6, HBD 0, PSA 47.25, QED 0.68
Compound (SMILES): CC/C(=N/Cc1ccccc1)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O
InChIKey: VFKNCFQCOGLICZ-STZFKDTASA-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 343.42, ALogP 3.64, HBA 5, HBD 1, PSA 75.96, QED 0.65
Compound (SMILES): COC(=O)c1ccc(COc2ccc(/C=N/N3CCN(C)CC3)cc2)cc1
InChIKey: YTAAOBRRHZTZRG-PXLXIMEGSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 367.45, ALogP 2.63, HBA 6, HBD 0, PSA 54.37, QED 0.58
Compound (SMILES): COc1cc2cc(C(=O)N/N=C/c3ccccc3Cl)[nH]c2cc1OC
InChIKey: PINWTGHQADQQHS-KEBDBYFISA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.8, ALogP 3.6, HBA 4, HBD 2, PSA 75.71, QED 0.54
Compound (SMILES): CCOc1ccc(CO/N=C/c2c(C)nc(O)nc2O)cc1
InChIKey: ODGKTTBIUGWDDN-LZYBPNLTSA-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 303.32, ALogP 2.15, HBA 7, HBD 2, PSA 97.06, QED 0.63
Compound (SMILES): COC(=O)c1ccc(/C=N/NC(=O)CCSc2nc3ccccc3s2)cc1
InChIKey: NVORSUIETHVISC-UDWIEESQSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 399.5, ALogP 3.72, HBA 7, HBD 1, PSA 80.65, QED 0.28
Compound (SMILES): CN(C)c1ccnc(-n2cccc2/C=N/OCc2ccc(F)cc2Cl)c1C#N
InChIKey: JAPHNKQEZNOVDR-BRJLIKDPSA-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 397.84, ALogP 4.15, HBA 6, HBD 0, PSA 66.44, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccccc2Cl)cc1
InChIKey: MUZXIVMDDIOKKZ-RGVLZGJSSA-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 329.79, ALogP 3.45, HBA 3, HBD 2, PSA 70.56, QED 0.67
Compound (SMILES): Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)Cc3ccc([N+](=O)[O-])cc3)cc2)c1
InChIKey: OICGLRSLQPEING-BUVRLJJBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 417.42, ALogP 3.82, HBA 6, HBD 1, PSA 110.9, QED 0.21
Compound (SMILES): CCCC1S/C(=N/N=C/c2ccc(C)cc2)N(Cc2ccc(OC)cc2)C1=O
InChIKey: MZYWPTPPLHUUFS-WSBZWDBJSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 395.53, ALogP 4.64, HBA 5, HBD 0, PSA 54.26, QED 0.51
Compound (SMILES): COc1ccc(/C=N/NC(=O)C(C)n2cnc3ccccc3c2=O)cc1
InChIKey: UYDJUPWHHSMNJR-SRZZPIQSSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 350.38, ALogP 2.12, HBA 6, HBD 1, PSA 85.58, QED 0.56
Compound (SMILES): N#Cc1cc(-c2ccccc2)oc1/N=C/c1ccccc1O
InChIKey: YGKAPNHRYVQTIE-UDWIEESQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 288.31, ALogP 4.27, HBA 4, HBD 1, PSA 69.52, QED 0.73
Compound (SMILES): CN1C(=O)N(C)C2(c3ccccc3)Nn3c(s/c(=C/c4ccco4)c3=O)=NC12c1ccccc1
InChIKey: DKVFGXRFHOVIDM-CAPFRKAQSA-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 471.54, ALogP 2.21, HBA 7, HBD 1, PSA 83.08, QED 0.5
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: DRUGFTJRCAGHJN-YBFXNURJSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 293.33, ALogP 2.94, HBA 3, HBD 2, PSA 66.48, QED 0.57
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(=S)NC1c1cc(C)sc1C
InChIKey: YHPRNHUNRWGLRC-ACCUITESSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.44, ALogP 3.56, HBA 4, HBD 2, PSA 53.85, QED 0.66
Compound (SMILES): O=C(N/N=C1\CC2CC=CC12)c1ccccc1Cl
InChIKey: XDJIYQIZDCYLGM-DTQAZKPQSA-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 260.72, ALogP 3.02, HBA 2, HBD 1, PSA 41.46, QED 0.64
Compound (SMILES): CCOc1ccc(/C=N\NC(=O)c2c(C)nc3cc(C)ccn23)cc1
InChIKey: HTBPCKRRQMXMNX-NDENLUEZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 336.4, ALogP 3.11, HBA 5, HBD 1, PSA 67.99, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)COc2ccc(/C=N\n3cnnc3)cc2)c1
InChIKey: FKCRUZHAMFWNKJ-FBHDLOMBSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 335.37, ALogP 2.49, HBA 6, HBD 1, PSA 81.4, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccco1)NCC(=O)N/N=C/c1ccc(Cl)cc1
InChIKey: VQRXCFFCFJVFSU-YYHUKBDKSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.76, ALogP 2.21, HBA 4, HBD 2, PSA 83.7, QED 0.48
Compound (SMILES): N#CCCn1cc(/C=N/O)c(-c2ccc(Cl)cc2)n1
InChIKey: VRSYZZVIYZANOY-LZYBPNLTSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 274.71, ALogP 2.93, HBA 5, HBD 1, PSA 74.2, QED 0.53
Compound (SMILES): CSc1ccc(/C=N/n2c(C)cc(C)cc2=O)cc1
InChIKey: DBAURJNZDHZJPD-MHWRWJLKSA-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 272.37, ALogP 3.07, HBA 4, HBD 0, PSA 34.36, QED 0.64
Compound (SMILES): CCN(CC)c1ccc(/C=N/c2cc(C)cc(C)c2)c(O)c1
InChIKey: ZETJVHQQHFUIJD-DEDYPNTBSA-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 296.41, ALogP 4.61, HBA 3, HBD 1, PSA 35.83, QED 0.82
Compound (SMILES): CCCN(CCC)C(=O)C[n+]1cccc(/C=N/O)c1.[Cl-]
InChIKey: SLCDTOGMLKAAKH-GYVLLFFHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 264.35, ALogP 1.43, HBA 3, HBD 1, PSA 56.78, QED 0.35