lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2ccccc2Cl)s1)Nc1ccc2c(c1)oc1ccccc12
InChIKey: KNRBKYVYWRMNIK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 494.99, ALogP 6.07, HBA 7, HBD 2, PSA 97.12, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(NCCN(C)C)sc2Cl)cc1
InChIKey: FEDFHWHLGXWKBQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 359.9, ALogP 2.91, HBA 6, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCc2cc(OC)c(OC)c(OC)c2)=N[C@H]1c1cccc(F)c1
InChIKey: JPARDOGKZJZHGL-MHZLTWQESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 533.6, ALogP 5, HBA 8, HBD 1, PSA 81.62, QED 0.39
Compound (SMILES): COc1ccc(OC)c(-c2nc(Nc3ccccc3C)sc2CC(=O)O)c1
InChIKey: INCBJDLOUPZJHB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.46, ALogP 4.51, HBA 6, HBD 2, PSA 80.68, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)c2cn(C)c(=O)c3cc(OC)c(OC)cc23)c(OC)c1
InChIKey: IYPVCPZDATYVOL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 398.42, ALogP 2.83, HBA 7, HBD 1, PSA 88.02, QED 0.69
Compound (SMILES): CCOC(=O)CC(NC(=O)Cn1nnc(-c2ccccc2C)n1)c1ccc(OC)cc1
InChIKey: QKNHMIWVSUPZTB-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 423.47, ALogP 2.47, HBA 8, HBD 1, PSA 108.23, QED 0.53
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)NCCN2CCCCC2)cc1
InChIKey: VIRPSYUDEWLJTO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 319.41, ALogP 2.47, HBA 4, HBD 2, PSA 70.67, QED 0.79
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCOCC4)sc3c2)cc1
InChIKey: KMWOLULCLDBOKB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 457.58, ALogP 3.9, HBA 7, HBD 1, PSA 80.76, QED 0.54
Compound (SMILES): CCc1cccc(NC(=O)Cn2nc(CC)n3c(cc4cc(C)ccc43)c2=O)c1
InChIKey: QDWJSKUCXLMXAP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 388.47, ALogP 3.72, HBA 5, HBD 1, PSA 68.4, QED 0.57
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(O)nn1
InChIKey: YJMNZCXQZOGVEV-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 233.2, ALogP 1.57, HBA 4, HBD 2, PSA 75.11, QED 0.83
Compound (SMILES): CC(C)C(NC(=O)c1ccco1)C(=O)NCC(c1ccco1)N(C)C
InChIKey: NGWGDHVXCUFJHH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 347.42, ALogP 2.05, HBA 5, HBD 2, PSA 87.72, QED 0.76
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)C(=O)NCCC1=CCCCC1
InChIKey: OCVNBHWCDKBMOU-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 310.4, ALogP 3.67, HBA 2, HBD 2, PSA 61.96, QED 0.5
Compound (SMILES): O=C(Cn1cc(SCc2cccc(Cl)c2)c2ccccc21)N1CCOCC1
InChIKey: NMRDQACARLRSTJ-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 400.93, ALogP 4.45, HBA 4, HBD 0, PSA 34.47, QED 0.59
Compound (SMILES): C#CCOc1ccc(-c2nnc(Nc3ccc(NC(C)=O)cc3)c3ccccc23)cc1
InChIKey: ZJQHUGBCROKPAP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.46, ALogP 5.01, HBA 5, HBD 2, PSA 76.14, QED 0.44
Compound (SMILES): O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(F)cc1
InChIKey: ZEAFGAQSNUWDLU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 436.52, ALogP 3.21, HBA 6, HBD 3, PSA 100.19, QED 0.53
Compound (SMILES): CN(C(=O)c1ccco1)c1nc(-c2ccc(F)cc2)cs1
InChIKey: HKTGZNVGFKXQQA-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 302.33, ALogP 3.82, HBA 4, HBD 0, PSA 46.34, QED 0.74
Compound (SMILES): C=CCOc1ccc(C(=O)/C=C2/C(=O)Nc3ccccc32)cc1
InChIKey: SWWVXNAZRRYTSH-FOWTUZBSSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 305.33, ALogP 3.47, HBA 3, HBD 1, PSA 55.4, QED 0.52
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)o1
InChIKey: FOLRRKTZASFHGL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 490.93, ALogP 2.56, HBA 9, HBD 2, PSA 124.81, QED 0.41
Compound (SMILES): CCc1ccc(NC(=O)Cn2ncc3c4ccccc4n(C)c3c2=O)cc1
InChIKey: KIPBXMCZFLGNRD-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 360.42, ALogP 3.09, HBA 5, HBD 1, PSA 68.92, QED 0.61
Compound (SMILES): O=C(NCCCn1ccnc1)c1cc(-c2cccnc2)nc2ccc(Br)cc12
InChIKey: WIRXBKRBXVFRMM-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 436.31, ALogP 4.08, HBA 5, HBD 1, PSA 72.7, QED 0.46
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1
InChIKey: BPHQGNVSCHGQKN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 462.3, ALogP 5.25, HBA 4, HBD 2, PSA 84.22, QED 0.42
Compound (SMILES): O=C(CSc1ccc(F)cc1)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIKey: ADKCNFFGGFARHW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.87, ALogP 4.05, HBA 4, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CCOC(=O)C1Oc2ccccc2C(c2cccc3ccccc23)=C1C(=O)OC
InChIKey: LLGQTWLHQIMWNT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 388.42, ALogP 4.14, HBA 5, HBD 0, PSA 61.83, QED 0.63
Compound (SMILES): CS(=O)(=O)N1CCc2cc(NC(=O)c3ccc(Cl)cc3Cl)ccc21
InChIKey: ITSAUHKEQIVICZ-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 13704.72 nM (pChEMBL 4.860000133514404)
Descriptors: MW 385.27, ALogP 3.57, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): COc1ccc(CNC(=O)c2cc3c(-c4ccccc4F)nn(C)c3s2)cc1
InChIKey: WMHYQJSLGDPFNY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 395.46, ALogP 4.38, HBA 5, HBD 1, PSA 56.15, QED 0.55
Compound (SMILES): O=C(Nc1csc(Cl)c1)c1ccccc1
InChIKey: TYSNZPBBTKPAIN-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.71, ALogP 3.65, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): COCCn1c(SCC(=O)c2ccc(C)cc2C)nc2cc(C(=O)NC3CCCC3)ccc2c1=O
InChIKey: OGWYAYVQPRVZKN-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 493.63, ALogP 4.31, HBA 7, HBD 1, PSA 90.29, QED 0.27
Compound (SMILES): COc1ccc2[nH]c(C(=O)Nc3ccc4c(c3)OCO4)cc2c1
InChIKey: PJQYXRUEOJXMRG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 310.31, ALogP 3.16, HBA 4, HBD 2, PSA 72.58, QED 0.78
Compound (SMILES): CCCN1CCN(CCCNC(=O)c2cc3c(s2)-c2c(C)cccc2OC3)CC1
InChIKey: QBDBMPVHPPLYEB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 413.59, ALogP 3.76, HBA 5, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): COc1ccc(C(=O)OCC(=O)Nc2sccc2C(N)=O)cc1OC
InChIKey: ICEKDWOGWGMIMN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.38, ALogP 1.66, HBA 7, HBD 2, PSA 116.95, QED 0.72
Compound (SMILES): CC1CCN(S(=O)(=O)c2nnc(NC(=O)c3ccc(C(C)C)cc3)s2)CC1
InChIKey: NMXVLKIORSIIPR-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 408.55, ALogP 3.33, HBA 6, HBD 1, PSA 92.26, QED 0.77
Compound (SMILES): Cc1nc2cnc(N3CCN(C)CC3)nc2n(CCC#N)c1=O
InChIKey: ZMZINZGJCMVBQA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.37, ALogP 0.16, HBA 8, HBD 0, PSA 90.94, QED 0.8
Compound (SMILES): CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cc(Cl)c(OC)c(OC)c1)n2C
InChIKey: GBDQYRJATDLFEF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.84, ALogP 2.56, HBA 7, HBD 1, PSA 91.14, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1cccnc1
InChIKey: BIPKHPABEZEMMY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 337.34, ALogP 3.19, HBA 5, HBD 2, PSA 93.46, QED 0.75
Compound (SMILES): Cc1ccccc1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIKey: AZLBXHPWMDGCKJ-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 282.26, ALogP 2.7, HBA 4, HBD 0, PSA 80.52, QED 0.48
Compound (SMILES): Cn1c(SCc2cccc(F)c2)nnc1-c1cnccn1
InChIKey: NBSAFINHRZGOGG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.35, ALogP 2.7, HBA 6, HBD 0, PSA 56.49, QED 0.69
Compound (SMILES): CCN1CCN(C(=S)c2ccc(Cl)cc2)CC1
InChIKey: QIRQGNZQWCVFAG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 268.81, ALogP 2.65, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1CCCO
InChIKey: LZZLQDMQTMMXCJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 221.26, ALogP 0.18, HBA 3, HBD 1, PSA 57.61, QED 0.55
Compound (SMILES): COc1ccc(-c2c(C)nn3c(N4CCN(c5ccccc5F)CC4)cc(C)nc23)cc1OC
InChIKey: OOZRSTBCLFRNHS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 461.54, ALogP 4.5, HBA 7, HBD 0, PSA 55.13, QED 0.44
Compound (SMILES): CCOC(=O)N1CCN(c2c(NCCCOC(C)C)c(=O)c2=O)CC1
InChIKey: PWIMOTIRQWQBPO-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 353.42, ALogP 0.79, HBA 7, HBD 1, PSA 88.18, QED 0.55
Compound (SMILES): O=c1nc2n(c(O)c1C(c1ccc(O)cc1)c1c(O)nc3n(c1=O)CCS3)CCS2
InChIKey: CSKRISWBYABHFL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 444.49, ALogP 1.31, HBA 11, HBD 3, PSA 130.47, QED 0.51
Compound (SMILES): C=C(C)CNC(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1
InChIKey: TWMFMQQGQSYOSU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.5, ALogP 1.64, HBA 4, HBD 1, PSA 78.95, QED 0.73
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C1=CC(c2cccs2)=NS(=O)(=O)N1C
InChIKey: XITXKGHDYXDVBX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.46, ALogP 2.04, HBA 6, HBD 1, PSA 105.14, QED 0.78
Compound (SMILES): CCCNC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C
InChIKey: RVFXLQDJRIQMJB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 458.54, ALogP 0.65, HBA 7, HBD 2, PSA 119.27, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COc2ccccc2)cc1
InChIKey: OHVAGCOJNICDKZ-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.34, ALogP 1.35, HBA 4, HBD 2, PSA 98.49, QED 0.87
Compound (SMILES): O=C(C(Cc1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O)N1CCCCC1
InChIKey: IDCWDQHGUQYPDN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.47, ALogP 2.42, HBA 3, HBD 0, PSA 57.69, QED 0.6
Compound (SMILES): O=C(Oc1c(-c2ccccc2)c(=O)n2c3c(cccc13)CC2)c1cccc([N+](=O)[O-])c1
InChIKey: VSNVBXRWSQTAIL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 412.4, ALogP 4.35, HBA 6, HBD 0, PSA 91.44, QED 0.28
Compound (SMILES): O=C(c1cccs1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: SMBMBXCETXYPEU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 306.82, ALogP 3.36, HBA 3, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): Cc1cc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)CC2CCCO2)ccc1-n1cnnn1
InChIKey: SYKOOGYPCBVZBJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 457.51, ALogP 2.07, HBA 9, HBD 0, PSA 108.67, QED 0.53
Compound (SMILES): COc1ccccc1C1NC(=O)c2ccccc2O1
InChIKey: HFHAZCYMJMSBOQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 255.27, ALogP 2.52, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): CCCCN(C)c1nc(-c2ccco2)c2c(c1C#N)CC(C)(C)OC2
InChIKey: CEWROLPLHGNJSD-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.44, ALogP 4.3, HBA 5, HBD 0, PSA 62.29, QED 0.81
Compound (SMILES): C=CCn1c(SCCC#N)nnc1-c1ccncc1
InChIKey: TUMSEQILBSFINR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 271.35, ALogP 2.53, HBA 6, HBD 0, PSA 67.39, QED 0.46
Compound (SMILES): CCN(CC)CCNC(=O)c1cc2cc3ccc(OC)cc3nc2o1
InChIKey: TZAYGIGQZCMQJJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.41, ALogP 3.06, HBA 5, HBD 1, PSA 67.6, QED 0.72
Compound (SMILES): O=c1nc(N(c2ccccc2)c2ccccc2)[nH]c(=O)[nH]1
InChIKey: RZRVAUVXBBEMOV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 280.29, ALogP 1.93, HBA 4, HBD 2, PSA 81.85, QED 0.77
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(=O)N2CCOCC2)n(C)c1=O
InChIKey: YFXPYPAVWWDRJC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 307.31, ALogP -1.71, HBA 8, HBD 0, PSA 91.36, QED 0.66
Compound (SMILES): Cc1ccc(Cl)cc1OCC(=O)NCCOC(=O)Nc1sc(=S)n(C)c1C
InChIKey: CYIZPPRPVXNVMZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.95, ALogP 3.83, HBA 7, HBD 2, PSA 81.59, QED 0.52
Compound (SMILES): CCCN(C(=O)c1cc(Cl)nc2ccccc12)C1CCS(=O)(=O)C1
InChIKey: RVORGCTYLYPCRN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 366.87, ALogP 2.93, HBA 4, HBD 0, PSA 67.34, QED 0.78
Compound (SMILES): CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(Cl)cc1)cn2Cc1ccccc1C
InChIKey: MKHQGCJDYUECQW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 467.97, ALogP 5.24, HBA 5, HBD 0, PSA 65.37, QED 0.39
Compound (SMILES): Cc1ccc2oc(C(=O)Nc3c(C(=O)Nc4cccc(Cl)c4)oc4ccccc34)cc(=O)c2c1
InChIKey: ZAWDVTQRYWVBQY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 472.88, ALogP 6.01, HBA 5, HBD 2, PSA 101.55, QED 0.33
Compound (SMILES): CCN(CC)c1cc(Cl)c2nonc2c1N
InChIKey: GIVHJKBAXPVFGA-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 240.69, ALogP 2.3, HBA 5, HBD 1, PSA 68.18, QED 0.83
Compound (SMILES): COc1ccccc1C(=O)OCc1cc(=O)n2ccsc2n1
InChIKey: GZZHSBYKKWEFFG-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.34, ALogP 2.12, HBA 7, HBD 0, PSA 69.9, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: WCHREUSABQQCAG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 401.46, ALogP 4.81, HBA 4, HBD 1, PSA 72.47, QED 0.43
Compound (SMILES): COc1cccc(C2=NN(S(C)(=O)=O)C(c3cn(-c4ccccc4)nc3-c3cccs3)C2)c1
InChIKey: HEHPGDBXOMEETQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 478.6, ALogP 4.72, HBA 7, HBD 0, PSA 76.79, QED 0.4
Compound (SMILES): Cc1cc(Cl)c2oc(C(=O)N3CCCCC3CCN3CCCC3=O)c(C)c2c1
InChIKey: OXHINQPKHGWUSL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 402.92, ALogP 4.71, HBA 3, HBD 0, PSA 53.76, QED 0.74
Compound (SMILES): O=C(NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)c1ccccc1F
InChIKey: GYCXQHIUCWPFPX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 465.5, ALogP 3.99, HBA 5, HBD 1, PSA 54.04, QED 0.6
Compound (SMILES): Cn1nc(-c2ccc(OCC(=O)Nc3ccccc3)cc2)c2ccccc2c1=O
InChIKey: RDVMJJTXNVEWBF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.42, ALogP 3.62, HBA 5, HBD 1, PSA 73.22, QED 0.57
Compound (SMILES): O=C(CCCn1c(SCC(=O)c2ccc(O)c(O)c2)nc2ccccc2c1=O)NCC1CCCO1
InChIKey: MDDKUIQBOMFNMN-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 497.57, ALogP 2.86, HBA 9, HBD 3, PSA 130.75, QED 0.17
Compound (SMILES): COc1ccc(NC(=S)c2ccncc2)cc1
InChIKey: MFTQVGDCDPWPGZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 244.32, ALogP 2.88, HBA 3, HBD 1, PSA 34.15, QED 0.84
Compound (SMILES): COC(=O)c1c(NC(=O)c2c(OC)cccc2OC)sc2c1CCCC2
InChIKey: PJUFIBPDJRVJBQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 375.45, ALogP 3.68, HBA 6, HBD 1, PSA 73.86, QED 0.81
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: LIPUIXNCKZUGPV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 429.33, ALogP 3.2, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): CCN(CCCNC(=O)C1CCCN(S(=O)(=O)c2c[nH]cn2)C1)c1ccccc1
InChIKey: KRASGRIQHNXYRE-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 419.55, ALogP 1.84, HBA 5, HBD 2, PSA 98.4, QED 0.6
Compound (SMILES): Cn1cccc1-c1nc2ccccc2[nH]1
InChIKey: PVBGKHIXJFVFBP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 197.24, ALogP 2.57, HBA 2, HBD 1, PSA 33.61, QED 0.64
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIKey: JYTPKLIVMPOFST-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  29300 nM (pChEMBL 4.5329999923706055)
Descriptors: MW 418.43, ALogP 1.31, HBA 7, HBD 1, PSA 119.08, QED 0.55
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3nn(C)c(=O)c4ccccc34)ccc2OC)cc1
InChIKey: FPEXMHPZAYBKIO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 494.53, ALogP 3, HBA 8, HBD 2, PSA 128.62, QED 0.4
Compound (SMILES): CC(=O)Nc1nc(=O)c2ccccc2s1
InChIKey: IWJVWMRNUZDTCR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 220.25, ALogP 1.61, HBA 4, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): COc1ccc(CCN2C(=O)c3oc4ccc(F)cc4c(=O)c3C2c2ccc(C(C)(C)C)cc2)cc1
InChIKey: FCNVWJMVIKAWMC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 485.56, ALogP 6.03, HBA 4, HBD 0, PSA 59.75, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(O)nc(CN3c4ccccc4CC3C)nc2c1
InChIKey: ARNFWZQDKJZNHV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.39, ALogP 3.07, HBA 6, HBD 1, PSA 75.55, QED 0.73
Compound (SMILES): CC(SC(=S)N1CCCC1)C(=O)c1cc(Br)ccc1O
InChIKey: BNGAUTQLTJQKGF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.33, ALogP 3.84, HBA 4, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): C=CCN=C(S)Nc1ccc(N(C)C)cc1
InChIKey: GPVHHIJERGQLKI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 235.36, ALogP 2.64, HBA 2, HBD 2, PSA 27.63, QED 0.36
Compound (SMILES): COCCNC(=O)C(c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1
InChIKey: XRXLWDASWSOIQB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 471.54, ALogP 2.18, HBA 8, HBD 3, PSA 153.78, QED 0.4
Compound (SMILES): CN1CCN(NC(=O)c2ccc(Cl)s2)CC1
InChIKey: VBPYEBASIFYYAD-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 259.76, ALogP 1.29, HBA 4, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): Cc1ccc2oc(=O)c3cnn(CC(=O)NCCC(C)C)c3c2c1
InChIKey: BAXMJJHKUPPKHK-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 327.38, ALogP 2.61, HBA 5, HBD 1, PSA 77.13, QED 0.73
Compound (SMILES): O=S(=O)(NCC(c1ccco1)S(=O)(=O)c1ccccc1)c1cc(F)ccc1F
InChIKey: ZWAIKIOBDAINSN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 427.45, ALogP 3.05, HBA 5, HBD 1, PSA 93.45, QED 0.63
Compound (SMILES): Cc1cc(C(=O)NNC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)o1
InChIKey: WOLMJZRLXKGZED-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 340.34, ALogP 1.82, HBA 5, HBD 3, PSA 124.23, QED 0.73
Compound (SMILES): Cn1c(NCCCN2CCOCC2)nc2c1c(=O)n(Cc1ccc(Cl)cc1Cl)c(=O)n2C
InChIKey: KNKVLSZPBXRYLA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 481.38, ALogP 1.92, HBA 9, HBD 1, PSA 86.32, QED 0.52