lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCC1CCCO1)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: ANXRXBJOHOQQPE-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 369.38, ALogP 2.76, HBA 5, HBD 2, PSA 110.57, QED 0.6
Compound (SMILES): NC(=O)c1ccc2c(=O)n3c(-c4cccs4)csc3nc2c1
InChIKey: KDWNYSJMDLDOJB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 327.39, ALogP 2.74, HBA 6, HBD 1, PSA 77.46, QED 0.61
Compound (SMILES): Cc1cccc(CNc2cc(-c3ccoc3)ncn2)c1
InChIKey: ULRGIOOICJQYLZ-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 265.32, ALogP 3.66, HBA 4, HBD 1, PSA 50.95, QED 0.78
Compound (SMILES): O=C(COc1ccc2c(c1)CCC2)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: XRUPRZLYHGUBSK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.43, ALogP 3.92, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): COc1ccc(N=C(S)NC(NC(=O)CCl)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1
InChIKey: TWMHWKSQBWNAGL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 450.13, ALogP 3.16, HBA 5, HBD 3, PSA 105.86, QED 0.12
Compound (SMILES): CCOC(=O)CSc1nnc([C@H](CC(C)C)NC(=O)OC(C)(C)C)o1
InChIKey: KSIYFCDKMVHCGZ-NSHDSACASA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 373.48, ALogP 3.34, HBA 8, HBD 1, PSA 103.55, QED 0.55
Compound (SMILES): CC1CCCC2(C1)N=C(S)c1c(sc3c1CCCC3)N2
InChIKey: ZTOTWGKXKZHRDV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 306.5, ALogP 4.64, HBA 3, HBD 2, PSA 24.39, QED 0.67
Compound (SMILES): Cc1ccc(OCC(=O)N2c3ccccc3CC2C)c([N+](=O)[O-])n1
InChIKey: QCGRGOFVGKZFKC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.34, ALogP 2.65, HBA 5, HBD 0, PSA 85.57, QED 0.64
Compound (SMILES): NN=C(S)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: OKASJIDCQZCGPN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 269.68, ALogP 2.93, HBA 2, HBD 3, PSA 50.41, QED 0.24
Compound (SMILES): CCCCCCn1c(SCCN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: AARJGOWJKHEQMW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.53, ALogP 1.43, HBA 8, HBD 1, PSA 85.15, QED 0.51
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)C2CCC2)ccc1N1CCCCC1
InChIKey: JKAOSURBHKRRBA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 443.57, ALogP 4.22, HBA 5, HBD 2, PSA 87.74, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Oc2ccc(=O)n(-c3ccccc3)n2)cc1
InChIKey: CVWUDPMGMNLYGX-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 322.32, ALogP 2.46, HBA 6, HBD 0, PSA 70.42, QED 0.69
Compound (SMILES): CC(CCc1ccco1)NC(=O)Cn1nc(Cc2ccncc2)c2ccccc2c1=O
InChIKey: AQDGOHVNSSCWRO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.48, ALogP 3.11, HBA 6, HBD 1, PSA 90.02, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1)c1ccc2c(c1)OCO2
InChIKey: BYYSRQHVIOZWEJ-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 241.25, ALogP 2.67, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cc2c(cc1N1CCOCC1)n(C)c(=O)n2C
InChIKey: UXRYVGINABDGRL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 410.47, ALogP 2.36, HBA 7, HBD 1, PSA 77.73, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)CSCC(=O)Nc2ccccc2N2CCCC2)cc1
InChIKey: LXJVQVQBUSJKBD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 383.52, ALogP 3.91, HBA 4, HBD 2, PSA 61.44, QED 0.76
Compound (SMILES): COc1ccc(CN=C(S)NCc2ccc(F)cc2)cc1OC
InChIKey: GSCLYENJLCBDHA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.42, ALogP 3.42, HBA 3, HBD 2, PSA 42.85, QED 0.48
Compound (SMILES): Cn1cc(Cl)c(C(=O)NN=C(S)Nc2cccc(Cl)c2)n1
InChIKey: VRDJGDHKJLAHNA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 344.23, ALogP 2.77, HBA 4, HBD 3, PSA 71.31, QED 0.35
Compound (SMILES): CCOC(=O)c1c(C)sc2c1N(C(=O)CN1CCOCC1)c1cc(Cl)ccc1S2
InChIKey: RTRPBFYNYWTTSF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 452.99, ALogP 4.35, HBA 7, HBD 0, PSA 59.08, QED 0.64
Compound (SMILES): Cc1cccc(-n2ncc3c(Nc4ccc(Oc5ccc(Cl)cc5)cc4)ncnc32)c1
InChIKey: FANDAFKYZYOTTN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 427.9, ALogP 6.31, HBA 6, HBD 1, PSA 64.86, QED 0.36
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(=O)C2(NC(=O)C1CCCCC1)C(F)(F)F
InChIKey: RXQPOKSEGTUPJH-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 452.47, ALogP 4.26, HBA 4, HBD 1, PSA 79.62, QED 0.74
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccccc3O)ccc21
InChIKey: XKEYBFOXNMHJTG-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 320.33, ALogP 1.64, HBA 6, HBD 2, PSA 101.54, QED 0.71
Compound (SMILES): COC(=O)c1cc2sc(Cl)cc2n1Cc1cc(C)ccc1C
InChIKey: HWPOFNYEZRXOEJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 333.84, ALogP 4.81, HBA 4, HBD 0, PSA 31.23, QED 0.64
Compound (SMILES): CCNC(=O)c1cnc2sc(N3CCCCCC3)nn2c1=O
InChIKey: VGIOYNYTWAKWQW-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 321.41, ALogP 1.28, HBA 7, HBD 1, PSA 79.6, QED 0.92
Compound (SMILES): O=C(Nc1c(C(=O)N2CCCC2)cnn1-c1ccccc1)c1cccc(F)c1
InChIKey: FESVIOHQDCLXHQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.41, ALogP 3.5, HBA 4, HBD 1, PSA 67.23, QED 0.76
Compound (SMILES): Cc1ccccc1NC(=O)c1cnc2sc(N3CCCC3)nn2c1=O
InChIKey: UWVOEVDVDSMSOP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.42, ALogP 2.31, HBA 7, HBD 1, PSA 79.6, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)C(=O)Cc1ccc3c(c1CN(C)CC2)OCO3
InChIKey: XPOJSWHIKCNLEQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 369.42, ALogP 2.85, HBA 6, HBD 0, PSA 57.23, QED 0.81
Compound (SMILES): COc1ccc(-c2ccc([C@H]3[C@@H]4C=CCC[C@@]4(C)C(=O)N3Cc3ccccc3)c(F)c2)cc1
InChIKey: VQWJEKXDIGIDCM-MDZVADFISA-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 441.55, ALogP 6.56, HBA 2, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): CCOC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1Cc1ccc2c(c1)OCO2
InChIKey: CZZUEQUIRYSDOP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 483.55, ALogP 2.67, HBA 10, HBD 0, PSA 92.12, QED 0.29
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(C)n(-c2ccccc2)c1C
InChIKey: PMOODTGMDSKDFU-JCMHNJIXSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.44, ALogP 4.9, HBA 3, HBD 0, PSA 37.6, QED 0.62
Compound (SMILES): CC(=O)Nc1cc2nn(-c3ccccc3)nc2cc1C
InChIKey: QUSJUYGHRCPKQJ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 266.3, ALogP 2.69, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): CC1=C(C(=O)OCCCCCl)C(c2cc3c(cc2Br)OCO3)NC(=O)N1
InChIKey: CVKINSILOIHDDN-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 445.7, ALogP 3.37, HBA 5, HBD 2, PSA 85.89, QED 0.4
Compound (SMILES): Cc1cc(C)cc(NC(=O)C(=O)NCCc2c[nH]c3ccccc23)c1
InChIKey: NDANROYMNAEDTD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.41, ALogP 3.08, HBA 2, HBD 3, PSA 73.99, QED 0.64
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIKey: DPMWJOOETMPQLX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 506.56, ALogP 3.95, HBA 6, HBD 1, PSA 93.53, QED 0.43
Compound (SMILES): CCn1nnnc1SCC(=O)Nc1nc2ccc(OC)cc2s1
InChIKey: HEYURGPYNWALKT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.43, ALogP 2.04, HBA 9, HBD 1, PSA 94.82, QED 0.68
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)Nc1ccccc1
InChIKey: FVLULAGWSJWBTN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 348.42, ALogP 2.26, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): c1coc(-c2nc3cc4ccccc4cc3nc2-c2ccco2)c1
InChIKey: MTWHFYCTTLPMIS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.33, ALogP 5.3, HBA 4, HBD 0, PSA 52.06, QED 0.41
Compound (SMILES): CCC1C/C(=C\c2cc(OC)c(OC)cc2OC)C(=O)/C(=C/c2cc(OC)c(OC)cc2OC)C1
InChIKey: IDXFQYYWCGSNQQ-HGEIODPWSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 482.57, ALogP 5.59, HBA 7, HBD 0, PSA 72.45, QED 0.43
Compound (SMILES): COc1cccc(CNc2ccc3nc(-c4ccc(N)cc4)c(OC)n3n2)c1
InChIKey: HQRHGSRWOHGIRI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 375.43, ALogP 3.61, HBA 7, HBD 2, PSA 86.7, QED 0.5
Compound (SMILES): O=S(=O)(Nc1ccc(O)c(CN2CCCCC2)c1)c1ccccc1
InChIKey: YSDWBGNWIWSVKO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 346.45, ALogP 3.18, HBA 4, HBD 2, PSA 69.64, QED 0.82
Compound (SMILES): COc1ccc(N2CCN(C(=O)COC(=O)c3cccc(S(=O)(=O)Nc4cccc(C)c4)c3)CC2)cc1
InChIKey: RUHJWSQTOGXLCZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 523.61, ALogP 3.31, HBA 7, HBD 1, PSA 105.25, QED 0.45
Compound (SMILES): CC(Sc1nc2cc([N+](=O)[O-])ccc2n1-c1ccc(F)cc1)C(=O)NCc1ccc2c(c1)OCO2
InChIKey: SPCHAWNOSBEXNH-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 494.5, ALogP 4.6, HBA 8, HBD 1, PSA 108.52, QED 0.23
Compound (SMILES): O=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(Cc2ccccc2)CC1
InChIKey: HUHIYMIPBNWFHJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 494.62, ALogP 3.69, HBA 7, HBD 1, PSA 79.8, QED 0.38
Compound (SMILES): CCOc1ccc(NC2=NCC(=O)N2CCc2ccccc2)cc1.Cl
InChIKey: OHELQQFIDVOAMZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.4, ALogP 2.94, HBA 4, HBD 1, PSA 53.93, QED 0.89
Compound (SMILES): CCCCc1ccc(NC2=NCCCS2)cc1
InChIKey: PXOMUSMGYFLSLS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 248.39, ALogP 3.93, HBA 3, HBD 1, PSA 24.39, QED 0.87
Compound (SMILES): CC(=O)c1ccc(OCC(O)CN2C(C)(C)CC(O)CC2(C)C)cc1
InChIKey: WPBBXJYMBHPLLZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 349.47, ALogP 2.64, HBA 5, HBD 2, PSA 70, QED 0.77
Compound (SMILES): CC1CC(C)CN(CCOc2ccc(Br)cc2)C1.O=C(O)C(=O)O
InChIKey: WDNVLPUBGJWSHK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.25, ALogP 3.81, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): O=C(COc1ccc2ccccc2c1)Nc1nccs1
InChIKey: NLKJTMPQVBEKQW-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 284.34, ALogP 3.31, HBA 4, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): CCOc1ccc2nc(NC(=O)/C=C/c3ccc4c(c3)OCO4)sc2c1
InChIKey: IBTWQCSNEXEGSY-XBXARRHUSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 368.41, ALogP 4.08, HBA 6, HBD 1, PSA 69.68, QED 0.69
Compound (SMILES): O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(F)c(F)c1
InChIKey: WFXFABGIIZAMFK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.36, ALogP 2.86, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): O=C(Cn1c(=O)c(CNc2ccccc2)cc2cc3c(cc21)OCCO3)Nc1ccccc1Cl
InChIKey: NVKLTCLUAZKJDC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 475.93, ALogP 4.68, HBA 6, HBD 2, PSA 81.59, QED 0.42
Compound (SMILES): O=C(Oc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O)c1cccs1
InChIKey: QQWCBBJHJCQWPB-YBEGLDIGSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 349.37, ALogP 3.98, HBA 6, HBD 0, PSA 65.49, QED 0.41
Compound (SMILES): Nc1c(N2CCCCC2)c2ccccc2oc1=O
InChIKey: MIOIKICKVVULMN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 244.29, ALogP 2.37, HBA 4, HBD 1, PSA 59.47, QED 0.78
Compound (SMILES): CCN1CCN(C(=O)c2ccc3c(c2)N(Cc2ccc(C)cc2)CCS3)CC1
InChIKey: HTRASMUBKMAMJJ-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high throughput screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays: 1952 (Screening assay (GPR7 antagonists).), 1880 (Summary AID.)]
Measurement: IC50 = 23855 nM (pChEMBL 4.619999885559082)
Descriptors: MW 395.57, ALogP 3.89, HBA 4, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): CCCCc1c(C)nc2ccccc2c1SCCC#N
InChIKey: CBINABLKWMLDTQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 284.43, ALogP 4.89, HBA 3, HBD 0, PSA 36.68, QED 0.56
Compound (SMILES): COc1ccc(OC)c(NC(S)=NCc2cccnc2)c1
InChIKey: DEXORISWNNFBHI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 303.39, ALogP 3, HBA 4, HBD 2, PSA 55.74, QED 0.51
Compound (SMILES): CCn1c2ccccc2c2cc(CN3CCN(C(=O)c4ccco4)CC3)ccc21
InChIKey: LGAKMXJVXYINAE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 387.48, ALogP 4.37, HBA 4, HBD 0, PSA 41.62, QED 0.52
Compound (SMILES): CC(NC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)CCCC2
InChIKey: AWIMMPMZTLQNIH-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 390.48, ALogP 3.82, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): CCCCc1ccc(-c2n[nH]c(N)n2)cc1
InChIKey: WHDMACDJFWZHIA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 216.29, ALogP 2.4, HBA 3, HBD 2, PSA 67.59, QED 0.82
Compound (SMILES): COc1ccc(OC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: IAYNRYWAJHRQIZ-NYYWCZLTSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 299.28, ALogP 3.22, HBA 5, HBD 0, PSA 78.67, QED 0.28
Compound (SMILES): O=C(NCCC1=CCCCC1)C1CCCN(c2nc3ccccc3o2)C1
InChIKey: OCCIFDIVOTVYEU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.47, ALogP 4.05, HBA 4, HBD 1, PSA 58.37, QED 0.82
Compound (SMILES): O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCCC1
InChIKey: AVDNHGQSJIWSHA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 334.4, ALogP 1.99, HBA 4, HBD 1, PSA 79.62, QED 0.91
Compound (SMILES): Cc1cc(N=C(S)Nc2cccc3ccccc23)[nH]n1
InChIKey: KROIADFMABMIPE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 282.37, ALogP 3.9, HBA 2, HBD 3, PSA 53.07, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)CC(=O)NCCC2=CCCCC2)cc1
InChIKey: ANFJJQBWBDMZGW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 366.48, ALogP 2.32, HBA 4, HBD 1, PSA 75.71, QED 0.72
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)n1
InChIKey: GSYGPBIGRFBPHE-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 501.59, ALogP 2.62, HBA 7, HBD 2, PSA 138.43, QED 0.51
Compound (SMILES): CCc1ccc(N(CC(=O)NC(C)C)C(=O)CCC(=O)Nc2nccs2)cc1
InChIKey: LRVMOSDASAVJNT-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 402.52, ALogP 2.98, HBA 5, HBD 2, PSA 91.4, QED 0.67
Compound (SMILES): CCOC(=O)C1C(c2ccc([N+](=O)[O-])cc2)C2C(=O)NN=C2CC1(C)O
InChIKey: KONHVAPSKTWBQT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.35, ALogP 1.11, HBA 7, HBD 2, PSA 131.13, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)c2cc(C)ccc2C)cc1
InChIKey: XXZUYTLEWLORHF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 432.5, ALogP 2.36, HBA 6, HBD 2, PSA 118.64, QED 0.46
Compound (SMILES): Cc1ccc2ncnc(NCCCCCC(=O)O)c2c1.Cl
InChIKey: OOJYIHATCXSPAA-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 273.34, ALogP 3, HBA 4, HBD 2, PSA 75.11, QED 0.76
Compound (SMILES): CC(=O)OCC1OC(C#Cc2ccc(Cl)cc2)C=CC1OC(C)=O
InChIKey: YCXUZZXSDVCXPC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 348.78, ALogP 2.51, HBA 5, HBD 0, PSA 61.83, QED 0.48
Compound (SMILES): c1ccc2c(c1)Cn1nnnc1-2
InChIKey: AEXYPCVUINQNQA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 158.16, ALogP 0.7, HBA 4, HBD 0, PSA 43.6, QED 0.48
Compound (SMILES): CSc1cccc(NC(=O)C2CCCN(C(=O)c3cnn(-c4ccc(F)cc4)c3-n3cccc3)C2)c1
InChIKey: YRLLTSWQINPNBM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 503.6, ALogP 5.01, HBA 6, HBD 1, PSA 72.16, QED 0.38
Compound (SMILES): CCOC(=O)c1cnc2c(C)cccc2c1Nc1ccc(N2CCOCC2)cc1
InChIKey: YPWPVYDWMXNGEP-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 391.47, ALogP 4.3, HBA 6, HBD 1, PSA 63.69, QED 0.65
Compound (SMILES): OCc1cnc(SCc2cccc(F)c2)n1Cc1ccc(F)cc1
InChIKey: QQLYXZVMDCCWJL-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 346.4, ALogP 3.99, HBA 4, HBD 1, PSA 38.05, QED 0.69
Compound (SMILES): Cc1ccccc1Nc1nc(-c2cccnc2)nc2ccccc12.Cl
InChIKey: PQLDUNVRRXYIJY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 35363 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.38, ALogP 4.74, HBA 4, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCN(c2ccccc2Cl)CC1
InChIKey: LOYDWOYZILHJTQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 506.05, ALogP 3.09, HBA 7, HBD 0, PSA 86.71, QED 0.54
Compound (SMILES): CCCCOc1ccc(-c2nnn(CC(=O)c3c[nH]c4ccccc34)n2)cc1
InChIKey: MARFFMOVSWJYAG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.43, ALogP 3.88, HBA 6, HBD 1, PSA 85.69, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)c1csc(-c2cccnc2)n1
InChIKey: NTABXUYIVVKYKT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 350.23, ALogP 4.76, HBA 4, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): CC1CC(=O)NN1C(=O)c1ccccc1
InChIKey: CUJBWTIBNVCARP-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 204.23, ALogP 0.95, HBA 2, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N=C1SCCC(=O)N1C2c1cccc([N+](=O)[O-])c1
InChIKey: GFVMCEFQHLSXMK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.45, ALogP 3.61, HBA 6, HBD 0, PSA 92.88, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(C(c2cccs2)c2nnnn2C2CCCC2)CC1
InChIKey: PBWHJOMTCNWSLB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.57, ALogP 3.77, HBA 8, HBD 0, PSA 59.31, QED 0.6
Compound (SMILES): O=C(COC(=O)/C=C/c1ccc(Cl)cc1Cl)NCc1ccco1
InChIKey: IMVWPHDOHYYBQU-GQCTYLIASA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 354.19, ALogP 3.46, HBA 4, HBD 1, PSA 68.54, QED 0.64
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2
InChIKey: QVUTZKQYMRILOP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 320.8, ALogP 3.92, HBA 3, HBD 2, PSA 42.52, QED 0.82
Compound (SMILES): CCn1c(SCC(=O)Nc2cc(NC(C)=O)ccc2OC)nnc1-c1ccncc1
InChIKey: QWJKKUPKEABLPI-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.5, ALogP 3.06, HBA 8, HBD 2, PSA 111.03, QED 0.53
Compound (SMILES): Clc1nc(-c2cccnc2)nc2scc(-c3ccccc3)c12
InChIKey: PXYHWAQBHXHCJR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 323.81, ALogP 5.07, HBA 4, HBD 0, PSA 38.67, QED 0.48
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2)n1)OC1CCOC1=O
InChIKey: DYULLLQOCAJIQE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.26, ALogP 0.2, HBA 8, HBD 0, PSA 96.2, QED 0.74