lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCn1c(SCC(=O)N2CCCC2)nnc1C(C)C
InChIKey: QWXCGPIPBQUOEU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 312.44, ALogP 1.76, HBA 6, HBD 0, PSA 60.25, QED 0.72
Compound (SMILES): Cc1cc(C(=O)Nc2nnc(-c3ccccc3)s2)no1
InChIKey: VWGINNZCUNTZAT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.32, ALogP 2.75, HBA 6, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): COc1cc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)c(-c3ccccc3)[nH]2)cc(OC)c1OC
InChIKey: HZCJVGYNMDOTRH-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 519.58, ALogP 5.23, HBA 8, HBD 2, PSA 103.93, QED 0.29
Compound (SMILES): CCc1ccccc1NC(=O)C1c2ccccc2Oc2ccccc21
InChIKey: YJKLLTRYWDMBPS-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 329.4, ALogP 5.13, HBA 2, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): COc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3-c3ccccc3)n2)cc1OC
InChIKey: WLMWCOONSWSTJV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 472.53, ALogP 4.75, HBA 9, HBD 0, PSA 92.27, QED 0.25
Compound (SMILES): O=C(CCCSc1nc2ccccc2[nH]1)N1CCN(c2ccccc2)CC1
InChIKey: FSHFMZDMSPSEAZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 380.52, ALogP 3.78, HBA 4, HBD 1, PSA 52.23, QED 0.52
Compound (SMILES): CC1(C)CNc2cc([N+](=O)[O-])ccc2S1
InChIKey: NOEANMCVKSTVRY-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 224.28, ALogP 2.89, HBA 4, HBD 1, PSA 55.17, QED 0.59
Compound (SMILES): O=C(NC1CCCCC1)C(Cc1ccccc1)NS(=O)(=O)c1cccs1
InChIKey: FNLQRHWTZARAHM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.55, ALogP 3.09, HBA 4, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): Cc1cc(C)c(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccccc4)CC3)CC2)c(C)c1
InChIKey: GASQCTMOLXNGNH-ZHACJKMWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 562.74, ALogP 4.83, HBA 6, HBD 0, PSA 86.96, QED 0.43
Compound (SMILES): Cc1c(C(=O)N2CCC(N3CCSCC3)CC2)oc2c(F)cccc12
InChIKey: HVSGINFZYYBWIM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 362.47, ALogP 3.53, HBA 4, HBD 0, PSA 36.69, QED 0.82
Compound (SMILES): O=C(NC1CCCC1)C(c1ccsc1)N(CCc1ccccc1)C(=O)Cc1cccs1
InChIKey: HZQILAFPVNWGBF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.65, ALogP 5.22, HBA 4, HBD 1, PSA 49.41, QED 0.48
Compound (SMILES): O=C(NCCc1csc(-c2ccccc2)n1)c1ccc(Br)o1
InChIKey: SGHUEBCQKTUBEZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 377.26, ALogP 4.14, HBA 4, HBD 1, PSA 55.13, QED 0.73
Compound (SMILES): COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1cccnc1
InChIKey: JWVAINAPEINUCK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.36, ALogP 4.15, HBA 5, HBD 1, PSA 77.25, QED 0.6
Compound (SMILES): CCN1c2nc3ccccn3c(=O)c2CC2(C(=O)N(C)C(=O)N(C)C2=O)C1C
InChIKey: OABQLKSJXLZUJF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.41, ALogP 0.5, HBA 7, HBD 0, PSA 95.3, QED 0.67
Compound (SMILES): COc1ccc2nc(O)c(CN(CCN3CCCC3)C(=O)Nc3ccccc3Cl)cc2c1
InChIKey: YNGXAIGJLHEMHY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.96, ALogP 4.73, HBA 5, HBD 2, PSA 77.93, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: OZSQEXWJFGWJHY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.47, ALogP 2.97, HBA 3, HBD 2, PSA 89.26, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)CN(C)CC(=O)Nc2c(C)cccc2C)c(Br)c1
InChIKey: ZKKBULLOVMKBNJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 418.34, ALogP 3.88, HBA 3, HBD 2, PSA 61.44, QED 0.75
Compound (SMILES): CS(=O)(=O)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1
InChIKey: QTKYWMORVDKILO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 337.49, ALogP 1.23, HBA 4, HBD 0, PSA 43.86, QED 0.83
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)CC2)c1
InChIKey: BFIGCMDLVFZMHB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 461.56, ALogP 2.43, HBA 5, HBD 0, PSA 70.16, QED 0.7
Compound (SMILES): CCCC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1cccs1
InChIKey: ZLDFFASYRNTXBE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 383.47, ALogP 3.44, HBA 7, HBD 0, PSA 84.66, QED 0.67
Compound (SMILES): O=C(NCC(=O)N1CCOCC1)OCc1ccccc1
InChIKey: GBSPBRGWMGSOAG-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 278.31, ALogP 0.77, HBA 4, HBD 1, PSA 67.87, QED 0.88
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)C(=O)Nc1ccccc1
InChIKey: WIGBTGGMBHQHCD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 298.3, ALogP 1.67, HBA 4, HBD 2, PSA 76.66, QED 0.85
Compound (SMILES): CCOc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)NCc3ccco3)c2=O)CCC4)cc1
InChIKey: GMNPNBXLNOPWCV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 465.53, ALogP 3.01, HBA 8, HBD 1, PSA 95.47, QED 0.45
Compound (SMILES): O=C(NCc1ccco1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIKey: SLIJNYQMZVFGEH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 384.84, ALogP 1.88, HBA 5, HBD 1, PSA 88.85, QED 0.85
Compound (SMILES): O=C(CSc1ncnc2c1cnn2-c1cccc(Cl)c1)NCC1CCCO1
InChIKey: SRLLSAKRUYOCGG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.9, ALogP 2.86, HBA 7, HBD 1, PSA 81.93, QED 0.5
Compound (SMILES): Cc1ccsc1C(=O)C1CCCN(Cc2c(C)nn(C(C)C)c2C)C1
InChIKey: HDEORHZBKNBEAL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.54, ALogP 4.55, HBA 5, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): CCOc1ccc(N(CC(=O)Nc2ccc(C)cc2C)S(C)(=O)=O)cc1
InChIKey: HZXMRWOGIANNKC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.48, ALogP 3.11, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cc1cccc(C)c1N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: YCUJTBKQNNHYMV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.44, ALogP 2.95, HBA 3, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): CC(C)(C)c1cc(NC(=O)CCl)n(-c2ccccc2)n1
InChIKey: LJYKWBIMPOHGAE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.78, ALogP 3.35, HBA 3, HBD 1, PSA 46.92, QED 0.88
Compound (SMILES): O=C(O)c1cc([N+](=O)[O-])ccc1NCCc1ccccc1
InChIKey: IJRKLHTZAIFUTB-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 286.29, ALogP 2.95, HBA 4, HBD 2, PSA 92.47, QED 0.63
Compound (SMILES): Cc1nc2cc(C(=O)O)ccc2n1-c1ccc(F)cc1F
InChIKey: IZUUWRZMRVYXQI-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 288.25, ALogP 3.31, HBA 3, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): CCOc1ccc(N/C(C)=C/C(=O)c2ccc(C)o2)cc1
InChIKey: BYCJROPMFZAFJO-VAWYXSNFSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 285.34, ALogP 4.19, HBA 4, HBD 1, PSA 51.47, QED 0.64
Compound (SMILES): COc1cc(OC)c(C2C(C(=O)O)c3ccccc3C(=O)N2C)cc1OC
InChIKey: RVSYJYUMWHPOMR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 371.39, ALogP 2.71, HBA 5, HBD 1, PSA 85.3, QED 0.87
Compound (SMILES): COC(=O)c1c(C)[nH]c(C)c1-c1cccc([N+](=O)[O-])c1
InChIKey: ZNMYJAWCHLEZMB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 274.28, ALogP 2.99, HBA 4, HBD 1, PSA 85.23, QED 0.53
Compound (SMILES): CCc1ccccc1N1CC23C=CC(O2)C(C(=O)O)C3C1=O
InChIKey: XQUKRSXQGQAECI-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.33, ALogP 1.62, HBA 3, HBD 1, PSA 66.84, QED 0.86
Compound (SMILES): COc1cc(CNCc2cccnc2)ccc1OCC(=O)NC(C)(C)C.Cl
InChIKey: ZKBZFLPTOJEYIX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.45, ALogP 2.67, HBA 5, HBD 2, PSA 72.48, QED 0.76
Compound (SMILES): Fc1ccccc1-c1nc2ccccc2[nH]1
InChIKey: ASFACGIBGAEFHS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 212.23, ALogP 3.37, HBA 1, HBD 1, PSA 28.68, QED 0.66
Compound (SMILES): O=C1[C@@H]2CSC(c3ccc(F)cc3)N2C(=O)N1c1ccc(Cl)cc1
InChIKey: VXPKRYQJIBJFDE-LBAUFKAWSA-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 362.81, ALogP 4.06, HBA 3, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): CC(=O)NC1=NN(C(C)=O)C(C)(c2cccc([N+](=O)[O-])c2)S1
InChIKey: GHQRRKYPOBOPQB-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 = 100 nM (pChEMBL 7)
Descriptors: MW 322.35, ALogP 1.77, HBA 6, HBD 1, PSA 104.91, QED 0.66
Compound (SMILES): COc1ccccc1N(CC(=O)NC1CCCC1)C(=O)C1(C)CC(=O)N=C2C=CC(C)=CN21
InChIKey: ROYFQFWLSKPUGJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 450.54, ALogP 2.95, HBA 5, HBD 1, PSA 91.31, QED 0.72
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccncc2)nc1C
InChIKey: ODETUOQNLWOPHL-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 291.33, ALogP 2.28, HBA 6, HBD 1, PSA 81.18, QED 0.87
Compound (SMILES): CC(C)(C)c1cc(CN2CCCCC2)cc(C(C)(C)C)c1O
InChIKey: KUUXVJOSGMQDOT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 303.49, ALogP 4.97, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): O=S(=O)(NCCc1ccncc1)c1ccc(Br)cc1
InChIKey: WNSXFLOHQPLCEQ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 341.23, ALogP 2.37, HBA 3, HBD 1, PSA 59.06, QED 0.91
Compound (SMILES): C=CCNCc1cccn1-c1ccccc1.O=C(O)C(=O)O
InChIKey: NXBPZKQBKMVRJX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 212.3, ALogP 2.75, HBA 2, HBD 1, PSA 16.96, QED 0.6
Compound (SMILES): O=C(Cc1ccccc1[N+](=O)[O-])OCc1cccc([N+](=O)[O-])c1
InChIKey: GLTSBPDKKOAMRC-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  376 nM (pChEMBL 6.425000190734863)
Descriptors: MW 316.27, ALogP 2.79, HBA 6, HBD 0, PSA 112.58, QED 0.46
Compound (SMILES): CCS(=O)(=O)N1CCC(C(=O)NCCCN2CCCCCC2)CC1
InChIKey: GTUGDLCELKWUBX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 359.54, ALogP 1.43, HBA 4, HBD 1, PSA 69.72, QED 0.7
Compound (SMILES): Br.Cc1nnc2n1N=C(c1ccccc1)CS2
InChIKey: LVQJSNDHFMQLSG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 230.3, ALogP 1.94, HBA 5, HBD 0, PSA 43.07, QED 0.75
Compound (SMILES): c1ccc(C2[C@H]3CN(Cc4cccnc4)[C@H](c4ccccc4)C34CC2(c2ccccc2)C4)cc1
InChIKey: QVEISLUVGUTKAZ-VLGSNPHXSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 442.61, ALogP 6.77, HBA 2, HBD 0, PSA 16.13, QED 0.34
Compound (SMILES): COc1cc2[nH]c(=O)n(CCCCCC(=O)NCCCN3CCOCC3)c(=O)c2cc1OC
InChIKey: NUIDILXVMOLYRC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 462.55, ALogP 1.11, HBA 8, HBD 2, PSA 114.89, QED 0.45
Compound (SMILES): COc1cccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc3ccccc3o2)c1OC
InChIKey: JPTBBWQWSCHJMS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 479.58, ALogP 5.38, HBA 8, HBD 0, PSA 77.16, QED 0.33
Compound (SMILES): O=C(O)c1cccc(N(CCO)CCO)c1
InChIKey: WJQCXGJUJSZNOO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 225.24, ALogP 0.18, HBA 4, HBD 3, PSA 81, QED 0.64
Compound (SMILES): COc1ccc(N(CC(=O)Nc2cccc(SC)c2)S(C)(=O)=O)cc1Cl
InChIKey: ZMDFONPVUNQLIV-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 414.94, ALogP 3.48, HBA 5, HBD 1, PSA 75.71, QED 0.7
Compound (SMILES): c1ccc(Cn2c(-c3cncs3)nc3ccccc32)cc1
InChIKey: JZXMGOWRAZLVND-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 291.38, ALogP 4.21, HBA 4, HBD 0, PSA 30.71, QED 0.57
Compound (SMILES): CCOC(=O)c1cnc2ccc(OC)cc2c1NCCc1ccc(OC)c(OC)c1
InChIKey: UUSAHOUTQCTJQE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.47, ALogP 4.09, HBA 7, HBD 1, PSA 78.91, QED 0.53
Compound (SMILES): CN1CCN(C(=S)NC(=O)c2ccccc2Br)CC1
InChIKey: TXAQZLQLRLERHS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.26, ALogP 1.71, HBA 3, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): Cc1cc(NCc2ccccn2)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: IMEWIAJMZWMQBP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.41, ALogP 4.02, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): c1ccc(Cc2cc(-c3ccccc3)on2)cc1
InChIKey: LFUKOGGFENMSNV-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 235.29, ALogP 3.93, HBA 2, HBD 0, PSA 26.03, QED 0.69
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2cc(C(C)(C)C)on2)C1c1ccc(C(C)C)cc1
InChIKey: WTCIWDSQGYXKLB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.46, ALogP 4.58, HBA 5, HBD 1, PSA 83.64, QED 0.84
Compound (SMILES): O=[N+]([O-])c1cc2c(c(CSc3ncccn3)c1)OCOC2
InChIKey: VCZICHBWCOUZFU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.31, ALogP 2.54, HBA 7, HBD 0, PSA 87.38, QED 0.37
Compound (SMILES): Nc1cnn(-c2ccccc2)c(=O)c1Cl
InChIKey: WYKYKTKDBLFHCY-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 221.65, ALogP 1.47, HBA 4, HBD 1, PSA 60.91, QED 0.79
Compound (SMILES): CC1c2[nH]c3ccccc3c2CCN1S(C)(=O)=O
InChIKey: UPVDWHIVEJBYAV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 264.35, ALogP 2.05, HBA 2, HBD 1, PSA 53.17, QED 0.86
Compound (SMILES): Cc1ccc(-n2nc(C(=O)Nc3cccc(C#N)c3)c3c4ccccc4n(C)c3c2=O)cc1
InChIKey: PMUGOMPMQLALPO-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 433.47, ALogP 4.31, HBA 6, HBD 1, PSA 92.71, QED 0.46
Compound (SMILES): CCc1ccc(N2CC(C(=O)Nc3ccccc3F)CC2=O)cc1
InChIKey: NHXHZZOTUYAQNF-UHFFFAOYSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 326.37, ALogP 3.38, HBA 2, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)N2CCOCC2)ccc1OCC#N
InChIKey: UNKXKFPBEYQNKC-HWKANZROSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 360.37, ALogP 1.01, HBA 7, HBD 0, PSA 98.09, QED 0.53
Compound (SMILES): CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(C3CC3)C=C2C1=O
InChIKey: OIBJAYNSZHVAQQ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 464.52, ALogP 4.27, HBA 6, HBD 0, PSA 87.47, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCc1ccc2c(c1)OCCO2
InChIKey: WBCGLAGBMMBEFO-VQHVLOKHSA-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 309.36, ALogP 2.83, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): CSc1nc(C)c(CCO)c(O)n1
InChIKey: YZKGFQOBXIGBEF-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 200.26, ALogP 0.75, HBA 5, HBD 2, PSA 66.24, QED 0.56
Compound (SMILES): CCn1c(SCC(=O)Nc2nccc(C)n2)nc2ccccc21
InChIKey: UBKAPAAQVKZGDK-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 327.41, ALogP 2.89, HBA 6, HBD 1, PSA 72.7, QED 0.73
Compound (SMILES): CCN(CC)CCCN(Cc1cc2cc3c(cc2nc1O)OCO3)C(S)=NCc1ccco1
InChIKey: BHGIVCCJQHUEQW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 470.6, ALogP 4.28, HBA 7, HBD 2, PSA 83.56, QED 0.26
Compound (SMILES): CCCS(=O)(=O)N1CCCC(C(=O)NCCN2CCC(Cc3ccccc3)CC2)C1
InChIKey: IMUYRHYEPBBRIX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 435.63, ALogP 2.51, HBA 4, HBD 1, PSA 69.72, QED 0.65
Compound (SMILES): O=C(CCCCn1c(=O)[nH]c2ccsc2c1=O)NCCc1ccccc1
InChIKey: PHIPFHQOQWUXTP-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 371.46, ALogP 2.28, HBA 5, HBD 2, PSA 83.96, QED 0.6
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccccn2)n1)Nc1ccc(F)cc1
InChIKey: GRWLPTCQVGSXPP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.36, ALogP 2.74, HBA 5, HBD 2, PSA 83.56, QED 0.7
Compound (SMILES): CCOC(=O)c1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: WLUQFAOTXFUGJB-UHFFFAOYSA-M
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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 456.57, ALogP 7.14, HBA 2, HBD 0, PSA 30.18, QED 0.2
Compound (SMILES): O=C(Cc1ccccc1Cl)N1CCN(c2ccccn2)CC1
InChIKey: KFCVNNQRWUADBK-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 315.8, ALogP 2.63, HBA 3, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): COc1ccc(COc2ccc3c(C)cc(=O)oc3c2)cc1
InChIKey: BPZDSNUGLUDKNR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 296.32, ALogP 3.69, HBA 4, HBD 0, PSA 48.67, QED 0.69
Compound (SMILES): Cn1ncc(S(=O)(=O)Cc2ccccc2)c(Br)c1=O
InChIKey: ICJYBAMRYLSLQT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) 
Measurement: Potency = 14689.2 nM (pChEMBL 4.829999923706055)
Descriptors: MW 343.2, ALogP 1.52, HBA 5, HBD 0, PSA 69.03, QED 0.85
Compound (SMILES): COc1nc(N(C#N)CC(N)=O)nc(N2CCCC2)n1
InChIKey: ANLOZBZMUAVDFX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.29, ALogP -0.75, HBA 8, HBD 1, PSA 121.26, QED 0.55
Compound (SMILES): O=C(CCCCCN1C(=O)CCC1=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: IWEZPSYHAJZUJX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.79, ALogP 4.01, HBA 3, HBD 1, PSA 66.48, QED 0.56
Compound (SMILES): CN1C(=O)C(=C(Nc2ccccc2)SCc2ccc(Cl)cc2)C(=O)N(C)C1=O
InChIKey: SAUCTYATJYITDM-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 415.9, ALogP 3.95, HBA 5, HBD 1, PSA 69.72, QED 0.59
Compound (SMILES): CN1CCN(c2nc3c(S(=O)(=O)c4ccc(Cl)cc4)nnn3c3ccsc23)CC1
InChIKey: GXUNHQCVYRPRRJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 448.96, ALogP 2.58, HBA 9, HBD 0, PSA 83.7, QED 0.48
Compound (SMILES): CC(C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCC(C(N)=O)C1
InChIKey: NECYEGQJRDXTSQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 408.52, ALogP 1, HBA 5, HBD 2, PSA 112.81, QED 0.73
Compound (SMILES): Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)NC2CCCCC2C)cc1
InChIKey: IBJHGGXIAOGCTJ-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 400.48, ALogP 3.72, HBA 6, HBD 1, PSA 90.66, QED 0.71
Compound (SMILES): CCOc1cc(C(=O)Nc2ccc(C)cc2O)ccc1OCC(=O)N1CCOCC1
InChIKey: FLMUXZGLRADSPQ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 414.46, ALogP 2.59, HBA 6, HBD 2, PSA 97.33, QED 0.68
Compound (SMILES): CCOc1ccc2nc(O)c(CN(Cc3nnnn3Cc3ccccc3)CC3CCCO3)cc2c1
InChIKey: UEFWYRMGKZDOFQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 474.57, ALogP 3.56, HBA 9, HBD 1, PSA 98.42, QED 0.37
Compound (SMILES): CC(C)c1ccc(CNC(=O)C(=O)NCCCn2ccnc2)cc1
InChIKey: YFZZYPQBZOWRLK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 328.42, ALogP 1.83, HBA 4, HBD 2, PSA 76.02, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1Cl
InChIKey: RWVUMQOYOPSNTR-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 494.04, ALogP 4.12, HBA 5, HBD 2, PSA 95.58, QED 0.67
Compound (SMILES): Cc1cccc(-c2nc(C[S+]([O-])CC(=O)NC3CCCC3)c(C)o2)c1
InChIKey: SOMQSZSXEVGRQB-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 360.48, ALogP 3.27, HBA 4, HBD 1, PSA 78.19, QED 0.8
Compound (SMILES): O=C(COC(=O)C1CC2C=CC1C2)NCCc1ccccc1
InChIKey: DNOGKVQDCPVTRT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 299.37, ALogP 2.1, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): COc1ccc(N2C(=O)C3C(C2=O)C3(c2ccccc2)c2ccccc2)cc1
InChIKey: DLJYYYZKAJVPHB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.42, ALogP 3.8, HBA 3, HBD 0, PSA 46.61, QED 0.66