lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccccc1C(=O)N/N=C/c1ccc(O)cc1)c1ccccc1
InChIKey: KNYSRDQTRDCONU-HYARGMPZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 3.41, HBA 4, HBD 3, PSA 90.79, QED 0.48
Compound (SMILES): CCOC(=O)C1C(c2ccccc2)C(=C(/O)OCC)/C(=N/c2ccc(C)cc2)CC1(C)O
InChIKey: QHKGZWGWHPGJHF-LCMLGMPWSA-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 437.54, ALogP 4.99, HBA 6, HBD 2, PSA 88.35, QED 0.49
Compound (SMILES): COc1cccc(/C=N/NC(=O)CNC(=O)c2ccco2)c1O
InChIKey: DAAAIESCTLINQL-CAOOACKPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.3, ALogP 0.87, HBA 6, HBD 3, PSA 113.16, QED 0.54
Compound (SMILES): COc1cc(/C=N/n2c(SC)nnc(C(C)(C)C)c2=O)ccc1O
InChIKey: ODHAACMCYRPXDM-RQZCQDPDSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 348.43, ALogP 2.25, HBA 8, HBD 1, PSA 89.6, QED 0.67
Compound (SMILES): Br.CCn1c(-c2ccccc2)cs/c1=N\c1ccc(O)cc1
InChIKey: XBZZVDNLZMKIAG-YBFBCAGJSA-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 296.4, ALogP 4.17, HBA 4, HBD 1, PSA 37.52, QED 0.77
Compound (SMILES): COc1ccc(/C=N/NC(=O)CSC2CN(C(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: BLKXRHHHEWFOMN-JVWAILMASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 445.59, ALogP 4.35, HBA 5, HBD 1, PSA 53.93, QED 0.39
Compound (SMILES): CCCCC12CN3CCN(CC(C3)/C1=N\NC(=O)Nc1ccccc1)C2
InChIKey: FYTXJFYHHWSMPZ-RELWKKBWSA-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 355.49, ALogP 2.6, HBA 4, HBD 2, PSA 59.97, QED 0.8
Compound (SMILES): CC1(C)C2CC=C(/C=N/NC(=O)c3ccc(Cl)cc3)C1C2
InChIKey: MKDGBIMLFMXSIF-VXLYETTFSA-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 302.81, ALogP 4.05, HBA 2, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): CC1(C)CC(=O)C(/C=N/CCN2CCN(CCc3ccccc3)CC2)=C(O)C1
InChIKey: YADOPQJGSLCNDW-HKOYGPOVSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 383.54, ALogP 3.12, HBA 5, HBD 1, PSA 56.14, QED 0.74
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccccc2OCc2ccc(F)cc2)o1
InChIKey: YWRXYVONXFNVEG-WSDLNYQXSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.37, ALogP 4.07, HBA 4, HBD 1, PSA 63.83, QED 0.54
Compound (SMILES): Cc1cccc(-n2c(C)cc(/C=N\NC(=O)c3cccs3)c2C)c1
InChIKey: GWPBCLLSUFCIEQ-NDENLUEZSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 337.45, ALogP 4.23, HBA 4, HBD 1, PSA 46.39, QED 0.56
Compound (SMILES): COc1ccc(/C(C)=N/NC(=O)c2nc(C)cc(C)n2)cc1
InChIKey: BNHXVMYWDUZYKW-XDHOZWIPSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 298.35, ALogP 2.26, HBA 5, HBD 1, PSA 76.47, QED 0.69
Compound (SMILES): COc1cc(/C=N/N2CCN(c3ccccc3)CC2)cc(OC)c1OC(C)=O
InChIKey: WRBOLADBFNFHCJ-PXLXIMEGSA-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 383.45, ALogP 2.79, HBA 7, HBD 0, PSA 63.6, QED 0.43
Compound (SMILES): CCOc1ccc(/C=N/Nc2cc(N3CCOCC3)nc(C)n2)c(O)c1
InChIKey: KPAUTAHWECOLGM-XDHOZWIPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.41, ALogP 2.17, HBA 8, HBD 2, PSA 92.1, QED 0.6
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(=O)N/N=C/C=C/c2ccco2)n(C)c1=O
InChIKey: INCWORRWYQSHJM-KDOXUUJXSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.34, ALogP -0.16, HBA 9, HBD 1, PSA 116.42, QED 0.5
Compound (SMILES): CC1=C(C#N)C(/C=N/OCc2ccc(F)cc2Cl)CC(=O)N1
InChIKey: LWKMXUGZGKPHSI-FBCYGCLPSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 321.74, ALogP 2.92, HBA 4, HBD 1, PSA 74.48, QED 0.68
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc(O)c([N+](=O)[O-])c2)c(C)n1-c1ccc(F)cc1
InChIKey: DKBLAWHWZYZHCD-SSDVNMTOSA-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 396.38, ALogP 3.61, HBA 6, HBD 2, PSA 109.76, QED 0.39
Compound (SMILES): O=c1c(/C=N/c2cc(O)nc(S)n2)coc2cc(Br)ccc12
InChIKey: HCGLQICZONMQEH-FZSIALSZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.21, ALogP 3.09, HBA 7, HBD 2, PSA 88.58, QED 0.41
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)C(O)(c1ccccc1)c1ccccc1
InChIKey: BREDZPSZVHGXCM-LPYMAVHISA-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 436.38, ALogP 2.59, HBA 8, HBD 3, PSA 168.2, QED 0.29
Compound (SMILES): Oc1ccccc1/C=N/n1c(S)nnc1-c1cccs1
InChIKey: HKQRZWKDKZSSOF-RIYZIHGNSA-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 302.38, ALogP 2.88, HBA 7, HBD 2, PSA 63.3, QED 0.58
Compound (SMILES): Brc1ccc(-c2csc(N/N=C/c3cccnc3)n2)cc1
InChIKey: GDQLKPLBVSEWKS-GIJQJNRQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.25, ALogP 4.41, HBA 5, HBD 1, PSA 50.17, QED 0.55
Compound (SMILES): COc1ccccc1/C=N/NC(=O)CCn1cnc2ccccc21
InChIKey: KNMRUWZHTMNBOI-UDWIEESQSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 322.37, ALogP 2.59, HBA 5, HBD 1, PSA 68.51, QED 0.56
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1cccc([N+](=O)[O-])c1
InChIKey: BUEJQBJZGAURKT-UXBLZVDNSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 246.22, ALogP 2.06, HBA 5, HBD 0, PSA 93.23, QED 0.27
Compound (SMILES): O=C(N/N=C/C=C\c1ccccc1[N+](=O)[O-])c1ccco1
InChIKey: WAFSNRUAUKQONC-KYEGVASXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.26, ALogP 2.62, HBA 5, HBD 1, PSA 97.74, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C/c3cc([N+](=O)[O-])ccc3Cl)CC2)cc1
InChIKey: YSVXNSZYJPRMKK-LPYMAVHISA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 479.95, ALogP 2.01, HBA 7, HBD 1, PSA 125.22, QED 0.37
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(OC(C)C)cc1
InChIKey: CXGODKZKOKXDJR-HMAPJEAMSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 536.61, ALogP 3.05, HBA 9, HBD 1, PSA 116.42, QED 0.42
Compound (SMILES): COC(=O)c1ccc(/C=N/Nc2nc(-c3ccc(C)cc3)cs2)cc1
InChIKey: IMTMCCPADKVNFT-RGVLZGJSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.43, ALogP 4.35, HBA 6, HBD 1, PSA 63.58, QED 0.42
Compound (SMILES): Cc1cc(C)nc(N/N=C/c2c[nH]nc2-c2ccc(F)cc2)n1
InChIKey: IZIGUBMYRDCAGZ-DJKKODMXSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.34, ALogP 3.07, HBA 5, HBD 2, PSA 78.85, QED 0.57
Compound (SMILES): C/C(CC(C)C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: UNLVZDNGQXFBAY-LCYFTJDESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 280.28, ALogP 3.34, HBA 6, HBD 1, PSA 110.67, QED 0.49
Compound (SMILES): C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN(C)C)c1ccco1
InChIKey: QWTATSPEOSOHAJ-LZYBPNLTSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.35, ALogP 0.04, HBA 11, HBD 2, PSA 153.49, QED 0.46
Compound (SMILES): COC(=O)c1ccc(C(=O)/N=c2\sccn2C)cc1
InChIKey: NKLQITPUJJGIJQ-YPKPFQOOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 276.32, ALogP 1.61, HBA 5, HBD 0, PSA 60.66, QED 0.78
Compound (SMILES): COc1ccc(Br)cc1/C=N/Nc1ccc(Cl)c(C(=O)O)c1
InChIKey: IOVMTZMIFXMOLB-QGMBQPNBSA-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 383.63, ALogP 4.26, HBA 4, HBD 2, PSA 70.92, QED 0.6
Compound (SMILES): C=CCN1C(=O)CS/C1=N/c1nccs1
InChIKey: BOTVSXRXHKVFEP-PKNBQFBNSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 239.32, ALogP 1.89, HBA 5, HBD 0, PSA 45.56, QED 0.76
Compound (SMILES): C/C(=N/OC(=O)c1cccc(C(F)(F)F)c1)c1cnccn1
InChIKey: LHGWSUFNKHKLAN-UKWGHVSLSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 309.25, ALogP 3.08, HBA 5, HBD 0, PSA 64.44, QED 0.5
Compound (SMILES): O=C(O)CC/C(=N/NC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: XRDVJZHRPZOSGG-FLFQWRMESA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 372.42, ALogP 4.35, HBA 3, HBD 2, PSA 78.76, QED 0.48
Compound (SMILES): C/C(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)=N\NC(=O)c1cc2ccccc2cc1O
InChIKey: NLBYKFPTYDZELL-KVSWJAHQSA-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 463.84, ALogP 5.35, HBA 4, HBD 3, PSA 90.79, QED 0.35
Compound (SMILES): O=C(NCCc1ccccc1)c1ccnc(/C=N/O)c1
InChIKey: CNBWCMBCGGMNBC-WOJGMQOQSA-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 269.3, ALogP 1.86, HBA 4, HBD 2, PSA 74.58, QED 0.49
Compound (SMILES): CCN1CCN(CC(=O)N/N=C/c2cc(Br)cs2)CC1
InChIKey: CNGPEYJXECWBNX-OVCLIPMQSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 359.29, ALogP 1.6, HBA 5, HBD 1, PSA 47.94, QED 0.64
Compound (SMILES): C/C(=N\NC(=O)CCCNc1ccccc1)c1ccncc1
InChIKey: NSYFRZOAXQRLNG-XSFVSMFZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.37, ALogP 2.81, HBA 4, HBD 2, PSA 66.38, QED 0.47
Compound (SMILES): Cc1nccc(-c2cccc(N/N=C(\C#N)C(=O)c3ccccc3)c2)n1
InChIKey: GVMYIKWBMYTZRK-NCELDCMTSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.37, ALogP 3.63, HBA 6, HBD 1, PSA 91.03, QED 0.43
Compound (SMILES): CCOC(=O)C(/C=N/Nc1ccccc1)=C(/O)OCC
InChIKey: BULZDYALVAUJDY-LSBJMZBQSA-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 278.31, ALogP 2.45, HBA 6, HBD 2, PSA 80.15, QED 0.26
Compound (SMILES): Cc1ccc(CN2CCN(CC(=O)N/N=C/c3c[nH]c4ccccc34)CC2)cc1
InChIKey: HRXSJMDTKSTSCX-MFKUBSTISA-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 389.5, ALogP 2.74, HBA 4, HBD 2, PSA 63.73, QED 0.5
Compound (SMILES): COc1ccc(/C=N/NC(=O)C(C)Sc2ccccn2)cc1[N+](=O)[O-]
InChIKey: BSERZKNESHYTIN-VCHYOVAHSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.4, ALogP 2.63, HBA 7, HBD 1, PSA 106.72, QED 0.35
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)N/N=C/CCc1ccccc1
InChIKey: BRKZKZBAMSMTIK-KEBDBYFISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 351.23, ALogP 4.11, HBA 3, HBD 1, PSA 50.69, QED 0.6
Compound (SMILES): O=C(O)c1ccc(Cl)c(-c2ccc(/C=N/NC(=O)C(O)(c3ccccc3)c3ccccc3)o2)c1
InChIKey: YYOBCMDPFNCHHM-LQKURTRISA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 474.9, ALogP 4.68, HBA 5, HBD 3, PSA 112.13, QED 0.27
Compound (SMILES): COc1ccc(/C=N/NC(=O)C2C(C=C(Cl)Cl)C2(C)C)c(OC)c1
InChIKey: JIHDPLIJEANSDF-AWQFTUOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 371.26, ALogP 3.75, HBA 4, HBD 1, PSA 59.92, QED 0.61
Compound (SMILES): O=C(N/N=C/c1cccc(Br)c1)c1ccc(Cn2cc(Br)cn2)o1
InChIKey: XWEBCWAZGLYOIK-FBCYGCLPSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 452.11, ALogP 3.81, HBA 5, HBD 1, PSA 72.42, QED 0.47
Compound (SMILES): CCCCC(=O)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: MIMPZDXNVNPVMK-GZTJUZNOSA-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 315.33, ALogP 3.5, HBA 5, HBD 1, PSA 97.74, QED 0.48
Compound (SMILES): COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)cc(OC)c1OC
InChIKey: ITORTWDAVOWQRV-FYJGNVAPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 480.5, ALogP 2.09, HBA 10, HBD 1, PSA 141.83, QED 0.32
Compound (SMILES): O=C(CN1C(=O)NC2NC(=O)NC21)N/N=C/c1ccccc1O
InChIKey: MWSBZSJACHHSGT-LHHJGKSTSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.29, ALogP -1.17, HBA 5, HBD 5, PSA 135.16, QED 0.35
Compound (SMILES): COc1cccc(NC(=S)N/N=C\c2cn(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1
InChIKey: YOUTZEYBCUFHQT-UCQKPKSFSA-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 487.61, ALogP 2.53, HBA 7, HBD 2, PSA 97.19, QED 0.31
Compound (SMILES): COc1ccc(CC/N=C/c2c(C)nn(-c3ccc([N+](=O)[O-])cc3)c2O)cc1OC
InChIKey: ZFDSCTVYWQTFAM-LPYMAVHISA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 410.43, ALogP 3.47, HBA 8, HBD 1, PSA 112.01, QED 0.35
Compound (SMILES): CCOc1ccc2nc(/N=C/c3c(C)nn(-c4ccc(C)cc4)c3O)sc2c1
InChIKey: QXVFPIZBJSCTID-WSDLNYQXSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 392.48, ALogP 4.95, HBA 7, HBD 1, PSA 72.53, QED 0.49
Compound (SMILES): CC/C(C)=N/NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIKey: AISHYVIQJANRFI-FMIVXFBMSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 285.32, ALogP 1.97, HBA 5, HBD 1, PSA 101.67, QED 0.51
Compound (SMILES): CC/C(C)=N/Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIKey: VMWKJPSTEGLDAW-RVDMUPIBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.41, ALogP 2.58, HBA 6, HBD 1, PSA 104.91, QED 0.49
Compound (SMILES): CCC1CCC/C1=N\NC(=O)c1cc(C)[nH]n1
InChIKey: CFFQWEWILLUSGJ-GXDHUFHOSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 234.3, ALogP 2.01, HBA 3, HBD 2, PSA 70.14, QED 0.79
Compound (SMILES): COc1cccc(/C=N/NC(=O)CCCC(=O)Nc2ccc(Br)cc2)c1
InChIKey: XRMHVHDGOVAZMI-FYJGNVAPSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 418.29, ALogP 3.72, HBA 4, HBD 2, PSA 79.79, QED 0.51
Compound (SMILES): COCCC/N=C(\c1ccco1)n1c(=S)nc(-c2ccco2)n(CCCOC)c1=S
InChIKey: XOOOKIQJHDINBQ-HEHNFIMWSA-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 448.57, ALogP 4.36, HBA 10, HBD 0, PSA 79.85, QED 0.2
Compound (SMILES): O=C(O)c1cc(N/N=C/c2cccc3ccccc23)ccc1Cl
InChIKey: MSQILXOMXFJOSP-RGVLZGJSSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 324.77, ALogP 4.64, HBA 3, HBD 2, PSA 61.69, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)COc2ccc(/C=N/NC(=O)c3cccnc3)cc2OC)cc1
InChIKey: XEZOUYXDFXGYQV-DHRITJCHSA-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 434.45, ALogP 2.88, HBA 7, HBD 2, PSA 111.14, QED 0.4
Compound (SMILES): C/C(=N\NC(=O)C1CC1)c1cccs1
InChIKey: AARPPIBATVBGSA-YRNVUSSQSA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 208.29, ALogP 2, HBA 3, HBD 1, PSA 41.46, QED 0.6
Compound (SMILES): C/C(CC(=O)Nc1cc(C)ccn1)=N\NC(=O)c1cccc(C)c1O
InChIKey: XZJODWXCOASJHP-FYJGNVAPSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.38, ALogP 2.54, HBA 5, HBD 3, PSA 103.68, QED 0.57
Compound (SMILES): O=C(O)c1cccc(NC(=S)N/N=C/c2ccccc2OCc2cccc(Br)c2)c1
InChIKey: FKZZCKMJBLONSL-ZMOGYAJESA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 484.38, ALogP 5.05, HBA 4, HBD 3, PSA 82.95, QED 0.25
Compound (SMILES): COc1ccc(/C=N/NC(=O)C(=O)N2CCCC2)cc1OC
InChIKey: DUQJXDQXCZHIBM-MHWRWJLKSA-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 305.33, ALogP 0.78, HBA 5, HBD 1, PSA 80.23, QED 0.51
Compound (SMILES): Oc1c(Br)cc(/C=N/n2c(S)nnc2-c2ccccc2)cc1Br
InChIKey: DHUMZMCCYVOXHN-QGMBQPNBSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 454.15, ALogP 4.35, HBA 6, HBD 2, PSA 63.3, QED 0.46
Compound (SMILES): CCCNC1=NC(=O)N(C)C(=O)/C1=N/O
InChIKey: UWOPLEIQIJITFN-VZUCSPMQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 212.21, ALogP -0.19, HBA 5, HBD 2, PSA 94.36, QED 0.49
Compound (SMILES): CNC(=S)N/N=C/c1cn(CCOc2ccccc2OC)c2ccccc12
InChIKey: AJVHCGUBAYKZNF-LPYMAVHISA-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 382.49, ALogP 3.16, HBA 5, HBD 2, PSA 59.81, QED 0.37
Compound (SMILES): Cc1cccc(-n2c(C)cc(/C=N/NC(=O)c3ccc(CN4CCOCC4)cc3)c2C)c1
InChIKey: FKVISTZYGZJAQU-WPWMEQJKSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 430.55, ALogP 4, HBA 5, HBD 1, PSA 58.86, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)O/N=C/c2cccc([N+](=O)[O-])c2)cc1
InChIKey: FLRGLQFMQSVILX-MHWRWJLKSA-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 = 29906.8 nM (pChEMBL 4.519999980926514)
Descriptors: MW 299.29, ALogP 3.49, HBA 5, HBD 1, PSA 93.83, QED 0.4
Compound (SMILES): CC(NC(=O)c1ccccc1)C(=O)N/N=C/c1ccccc1
InChIKey: RUNIXUBXSYYNPO-LDADJPATSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 295.34, ALogP 1.96, HBA 3, HBD 2, PSA 70.56, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)N/N=C/c2coc3ccccc3c2=O)cc1
InChIKey: YUWHFRCTVADPSY-WSDLNYQXSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 377.4, ALogP 2.97, HBA 5, HBD 2, PSA 100.77, QED 0.51
Compound (SMILES): Cc1c(/C=N\NC(=O)c2ccc(F)cc2)cnn1C
InChIKey: MDYBBNNUNVORBS-CHHVJCJISA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 260.27, ALogP 1.63, HBA 4, HBD 1, PSA 59.28, QED 0.67
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)CNC(=O)/C=C/c2ccco2)cc1
InChIKey: QELHRCARQJBLJX-DVBYBJGBSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 368.44, ALogP 2.41, HBA 5, HBD 2, PSA 86.94, QED 0.4
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc3c(c2)OCCO3)c1
InChIKey: PBABEYZMAVMBFE-BUVRLJJBSA-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 467.5, ALogP 3.03, HBA 7, HBD 2, PSA 115.32, QED 0.41
Compound (SMILES): COc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3)c(O)c2/C=N/Cc2ccc(F)cc2)cc1
InChIKey: SSZVHFADEPSOCD-CVKSISIWSA-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 446.44, ALogP 4.92, HBA 7, HBD 1, PSA 102.78, QED 0.25
Compound (SMILES): C/C(=N/N=C/c1ccccc1O)c1ccccc1O
InChIKey: JJTNJEVKKPKKLH-VUTUTYQISA-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 254.29, ALogP 2.94, HBA 4, HBD 2, PSA 65.18, QED 0.65
Compound (SMILES): FC(F)(F)c1ccc(/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)cc1
InChIKey: ZLAPFEJQQLVJAI-AFUMVMLFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 417.46, ALogP 5.42, HBA 5, HBD 0, PSA 37.72, QED 0.53
Compound (SMILES): C/C(=N/NC(=O)CNC(=O)c1ccccc1F)c1ccc2c(c1)CCCC2
InChIKey: QTAQEUYVRJBBBZ-OYKKKHCWSA-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 367.42, ALogP 2.97, HBA 3, HBD 2, PSA 70.56, QED 0.63
Compound (SMILES): C/C(CC(=O)Nc1c(C)cc(C)cc1C)=N\NC(=O)c1cnccn1
InChIKey: UMTBHNWBYRUQQR-HYARGMPZSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 339.4, ALogP 2.54, HBA 5, HBD 2, PSA 96.34, QED 0.65
Compound (SMILES): Cc1nnc(S)n1/N=C/c1ccc(Br)o1
InChIKey: IWZWTEHTDRSERZ-ONNFQVAWSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 287.14, ALogP 2.11, HBA 6, HBD 1, PSA 56.21, QED 0.68
Compound (SMILES): CCC12CN3CCN(CC(C3)/C1=N\NC(=O)c1ccc(F)cc1)C2
InChIKey: GPNCRUMEQSTZJC-CAPFRKAQSA-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 330.41, ALogP 1.57, HBA 4, HBD 1, PSA 47.94, QED 0.86
Compound (SMILES): Cn1cccc1CC(=O)N/N=C/C=C/c1ccco1
InChIKey: JIZSWFPNBFZAJT-JFNDZESESA-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 257.29, ALogP 1.98, HBA 4, HBD 1, PSA 59.53, QED 0.66
Compound (SMILES): C/C(=N\N1C(=O)c2ccccc2NC1c1ccccc1)c1ccccc1O
InChIKey: TXEVLGXTEJXXDR-BUVRLJJBSA-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 357.41, ALogP 4.38, HBA 4, HBD 2, PSA 64.93, QED 0.68
Compound (SMILES): C/C(=N\NC(=O)CSCc1ccc([N+](=O)[O-])cc1)c1cccc(Br)c1
InChIKey: GYPADXXBFNZYPC-XDHOZWIPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.3, ALogP 4.13, HBA 5, HBD 1, PSA 84.6, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCCC2)cc1N/N=C1\CN2CCC1CC2
InChIKey: YWHFCEWLEJVQIU-KNTRCKAVSA-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 329.4, ALogP 2.69, HBA 6, HBD 1, PSA 74.01, QED 0.68
Compound (SMILES): O/C(=C\c1ccc2ccccc2n1)c1ccncc1
InChIKey: CNGHOAARTMGHEY-WJDWOHSUSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 248.29, ALogP 3.69, HBA 3, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccc3ccccc23)cc(OC)c1OC
InChIKey: GXLOWFUXFPZTJW-LPYMAVHISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.4, ALogP 3.63, HBA 5, HBD 1, PSA 69.15, QED 0.54
Compound (SMILES): CN1C(=O)/C(=N/OC(=O)c2ccccc2)c2ccccc21
InChIKey: GBWUJDAJZFVEBT-SAPNQHFASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 5048.89 nM (pChEMBL 5.300000190734863)
Descriptors: MW 280.28, ALogP 2.22, HBA 4, HBD 0, PSA 58.97, QED 0.63
Compound (SMILES): CC(=C/c1ccco1)/C=N/N1CCN(c2ccccc2)CC1
InChIKey: AICSVHKDXCXLGP-UOHONPKESA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 295.39, ALogP 3.49, HBA 4, HBD 0, PSA 31.98, QED 0.81
Compound (SMILES): COc1cccc2cc(/C(C)=N/NC(=O)c3ccco3)oc12
InChIKey: CPPHELGQMIKQEI-LICLKQGHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.3, ALogP 3.19, HBA 5, HBD 1, PSA 76.97, QED 0.59
Compound (SMILES): CC(C)/C=N/NC(=O)c1cccc(N2CCCC2=O)c1
InChIKey: MXBSMMHMMWMJCR-MHWRWJLKSA-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 273.34, ALogP 2.19, HBA 3, HBD 1, PSA 61.77, QED 0.67