lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1sc(N)c(C#N)c1C
InChIKey: DTDMOFLHHZZNFB-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 152.22, ALogP 1.82, HBA 3, HBD 1, PSA 49.81, QED 0.62
Compound (SMILES): Cc1cc(F)ccc1S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NCc1ccco1
InChIKey: YIKOCEMBWOLHNB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 439.47, ALogP 0.9, HBA 6, HBD 2, PSA 117.95, QED 0.65
Compound (SMILES): Cc1ccc(C)c(SCC(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1
InChIKey: IKNNZTPJGOTQNB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 478.59, ALogP 2.6, HBA 7, HBD 1, PSA 102.01, QED 0.46
Compound (SMILES): FC(F)(F)COc1ccc(-c2nnc(SCc3ccccc3)o2)cn1
InChIKey: KOPCTAFDAJUFTD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.35, ALogP 4.37, HBA 6, HBD 0, PSA 61.04, QED 0.6
Compound (SMILES): NC(=O)c1ccccc1OCC(=O)c1ccc(Cl)cc1
InChIKey: DLEHIYPDUWSBCD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 289.72, ALogP 2.7, HBA 3, HBD 1, PSA 69.39, QED 0.86
Compound (SMILES): CCCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)C1=O
InChIKey: COOZKIPJCZFQGO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 419.4, ALogP 3.89, HBA 3, HBD 2, PSA 78.51, QED 0.7
Compound (SMILES): CCOc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)Nc3ccc(CC)cc3)c2=O)cc1
InChIKey: BETKZJSKFXZPRB-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 477.59, ALogP 4.43, HBA 7, HBD 1, PSA 82.33, QED 0.43
Compound (SMILES): CCc1ccccc1NC(=O)N1CCCc2ccccc21
InChIKey: JUDAWJUTOSWUMX-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 280.37, ALogP 4.23, HBA 1, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2cc3c(-c4cccc(OC)c4)nn(C)c3s2)c1
InChIKey: DPOIYUHZLMVJLO-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 435.51, ALogP 4.74, HBA 7, HBD 1, PSA 82.45, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccnc2ccccc12)c1cccs1
InChIKey: IGBRRMNMPOTMDP-BQYQJAHWSA-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 265.34, ALogP 4.19, HBA 3, HBD 0, PSA 29.96, QED 0.52
Compound (SMILES): COc1ccc(OC)c(-n2c(O)cnc2Nc2nc(C)cc(C)n2)c1
InChIKey: DFQIEAREVVKFPE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.37, ALogP 2.75, HBA 8, HBD 2, PSA 94.32, QED 0.74
Compound (SMILES): COc1ccc(C2C(C(=O)N3CCCCC3)CCC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: QAICVUGPWYZAJL-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 47120 nM (pChEMBL 4.329999923706055)
Descriptors: MW 482.58, ALogP 4.22, HBA 6, HBD 0, PSA 77.54, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1N1CCN(c2ccccc2)CC1)C1CCCCC1
InChIKey: BNIVZPLXXDXLMS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 363.51, ALogP 4.53, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): COc1cccc(-c2ccc3c(N)c(C(=O)Nc4cc(F)ccc4F)sc3n2)c1
InChIKey: LDXYNAPEQDSWDN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.43, ALogP 5.08, HBA 5, HBD 2, PSA 77.24, QED 0.49
Compound (SMILES): CC(C)NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: OAVNUKMZCGEFCM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 354.43, ALogP 1.15, HBA 5, HBD 1, PSA 92.78, QED 0.77
Compound (SMILES): COc1ccc(N(C(=O)Cc2cccs2)C2C=CS(=O)(=O)C2)cc1
InChIKey: LYTDFJCHBZYLEM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.46, ALogP 2.64, HBA 5, HBD 0, PSA 63.68, QED 0.82
Compound (SMILES): Cc1cc(C)cc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2cc(C)cc(C)c2)c1
InChIKey: MKWLKEAKEUHZEY-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 440.5, ALogP 2.17, HBA 6, HBD 2, PSA 110.8, QED 0.46
Compound (SMILES): COc1cc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2cccc3nonc23)cc(OC)c1
InChIKey: VNQYLAWEENDSNW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 482.52, ALogP 3.38, HBA 8, HBD 1, PSA 123.86, QED 0.41
Compound (SMILES): O=C(COCc1cc(-c2ccc3c(c2)OCO3)on1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: VPJOLBPRQFDGQH-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 489.45, ALogP 3.95, HBA 7, HBD 0, PSA 77.27, QED 0.52
Compound (SMILES): CCCCc1cc(=O)oc2cc(OS(C)(=O)=O)ccc12
InChIKey: RMNLVUVRZGUJFY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.34, ALogP 2.47, HBA 5, HBD 0, PSA 73.58, QED 0.63
Compound (SMILES): CCOCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(OC)cc2)CC1
InChIKey: WXGMPTMAUICNLO-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 412.55, ALogP 2.32, HBA 5, HBD 2, PSA 93.73, QED 0.54
Compound (SMILES): CCc1nc(N2CCN(C(=O)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2
InChIKey: DAHUFXWYCXFHOJ-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 404.51, ALogP 3.33, HBA 5, HBD 0, PSA 69.46, QED 0.78
Compound (SMILES): CCOc1ccccc1-c1nnc2n1N=C(c1cc(OC)cc(OC)c1)CS2
InChIKey: AQBHVHVBMAKXSQ-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 396.47, ALogP 3.72, HBA 8, HBD 0, PSA 70.76, QED 0.63
Compound (SMILES): C=C(C)Cn1c(-c2ccccc2)nc2ccccc21
InChIKey: JGDKHNHZZKSRBJ-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 248.33, ALogP 4.28, HBA 2, HBD 0, PSA 17.82, QED 0.63
Compound (SMILES): Fc1ccc(NC(S)=NN=C2CCCCCC2)cc1
InChIKey: OEXXLFXJKWWZAS-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 279.38, ALogP 4.23, HBA 2, HBD 2, PSA 36.75, QED 0.27
Compound (SMILES): COc1ccc(CN2CC(=O)N(c3cccc(Cl)c3C)C2=S)cc1OC
InChIKey: ATSJFTUEIOZLNZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.89, ALogP 3.8, HBA 4, HBD 0, PSA 42.01, QED 0.73
Compound (SMILES): COc1cc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(OC)cc1Cl
InChIKey: WEFAIGDMFLVFAO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.68, ALogP 4.31, HBA 3, HBD 1, PSA 47.56, QED 0.49
Compound (SMILES): S=C(Nc1ccccc1)Nc1ccccc1Br
InChIKey: RHCLDRNURYJHJR-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 307.22, ALogP 4.26, HBA 1, HBD 2, PSA 24.06, QED 0.81
Compound (SMILES): O=C(CSc1nc2ccccc2o1)NC1CCCC1
InChIKey: KHYOMIDWOSJNQS-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 276.36, ALogP 2.98, HBA 4, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(F)cc2)c2nc(Nc3ccccc3)cc(=O)n12
InChIKey: OYHYTWIAHMLUMQ-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 393.38, ALogP 2.94, HBA 8, HBD 1, PSA 90.52, QED 0.52
Compound (SMILES): CCCCOc1ccc(CC2C(=O)N(C)C(=O)N(C)C2=O)cc1
InChIKey: ZVIRBIDBBYOSHU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.37, ALogP 2.07, HBA 4, HBD 0, PSA 66.92, QED 0.59
Compound (SMILES): CN(C(=O)COC(=O)c1ccc(Cl)c(N)c1)c1ccccc1
InChIKey: AFLJBISTDPDSFK-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 318.76, ALogP 2.74, HBA 4, HBD 1, PSA 72.63, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(nc(NCCCN3CCOCC3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O
InChIKey: RTEOQJDXTSPWRE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 481.38, ALogP 1.92, HBA 9, HBD 1, PSA 86.32, QED 0.52
Compound (SMILES): CCC1CN(C(=O)Nc2ccc(C)c(F)c2)c2ccccc2S1
InChIKey: NDUSSPHRTIFZGR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.43, ALogP 5.06, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): Cc1nc2ccn(Cc3cccs3)c(=O)c2cc1C(=O)N1CCN(c2ccccc2F)CC1
InChIKey: TWSDVWKLKSWWKT-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 462.55, ALogP 3.92, HBA 6, HBD 0, PSA 58.44, QED 0.46
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1
InChIKey: QGJMEBLBQUXRJV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.44, ALogP 3.35, HBA 6, HBD 2, PSA 110.53, QED 0.66
Compound (SMILES): Cc1cc(C)c(C)c(OCCOCCN2CCN(C)CC2)c1
InChIKey: RUCXFLIHGOPAOS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 306.45, ALogP 2.25, HBA 4, HBD 0, PSA 24.94, QED 0.72
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)C2CCCN(Cc3nc(-c4cccc(Cl)c4)oc3C)C2)CC1
InChIKey: AUGUBBXUTRDLNA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 489.02, ALogP 4.25, HBA 6, HBD 1, PSA 87.91, QED 0.65
Compound (SMILES): CCOc1ccc(NC(=O)Cn2cncc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: JIHMIOCYDYEKOV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.38, ALogP 3.5, HBA 6, HBD 1, PSA 99.29, QED 0.51
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1
InChIKey: DMKYIMQDGCLXOD-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 445.54, ALogP 1.81, HBA 5, HBD 0, PSA 91.14, QED 0.7
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccncc2)cc1
InChIKey: SWNVOLFQBPAHDX-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 378.44, ALogP 0.38, HBA 6, HBD 5, PSA 150.06, QED 0.29
Compound (SMILES): COc1cc(-c2nnc(SCC(=O)N3CCCc4ccccc43)o2)cc(OC)c1OC
InChIKey: NNXXHJKYGRVJMP-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 441.51, ALogP 3.83, HBA 8, HBD 0, PSA 86.92, QED 0.51
Compound (SMILES): CCOC(=O)Cc1c(C)nc(N)nc1O
InChIKey: QQVHAVBZUUKKSU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 211.22, ALogP 0.18, HBA 6, HBD 2, PSA 98.33, QED 0.69
Compound (SMILES): O=C(NCC1CCCO1)c1ccccn1
InChIKey: SXSPPGZKJKBIAU-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 206.25, ALogP 0.99, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): O=C(O)c1cc(S(=O)(=O)N2CCCCCC2)c(Cl)cc1Cl
InChIKey: VJOLIJAISGEYRQ-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 352.24, ALogP 3.26, HBA 3, HBD 1, PSA 74.68, QED 0.91
Compound (SMILES): CC1=C(C(=O)OCCC(C)C)C(c2ccc3c(c2)OCO3)NC(=O)N1
InChIKey: CKIITAMTFZJNHS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.38, ALogP 2.63, HBA 5, HBD 2, PSA 85.89, QED 0.8
Compound (SMILES): COc1ccc(C2NC(=O)NC(C)=C2C(=O)OCC2CCCCC2)cc1OC
InChIKey: NXIFAGSMRPHYTK-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C2 (147 to 531 residues) (unknown origin) using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 3587 nM (pChEMBL 5.449999809265137)
Descriptors: MW 388.46, ALogP 3.46, HBA 5, HBD 2, PSA 85.89, QED 0.73
Compound (SMILES): CCOC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1
InChIKey: LALVDEWNMDWZIS-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.38, ALogP 3.18, HBA 7, HBD 0, PSA 70.15, QED 0.51
Compound (SMILES): C[N+](C)(N)CCC[N+](C)(C)N
InChIKey: QTEHRLBEFQGPKD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 162.28, ALogP -0.72, HBA 2, HBD 2, PSA 52.04, QED 0.33
Compound (SMILES): COc1ccccc1NC(=O)Nc1nnc(-c2ccco2)s1
InChIKey: WFXUGQUBKSHLLG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.34, ALogP 3.45, HBA 6, HBD 2, PSA 89.28, QED 0.77
Compound (SMILES): CCCc1n[nH]c2c1C(CCC)C(C#N)=C(N)O2
InChIKey: LCTPTGIUIWNNDO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 246.31, ALogP 2.33, HBA 4, HBD 2, PSA 87.72, QED 0.85
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCOCC3)nc2n1-c1ccccc1
InChIKey: VNCUTURSQHVXNR-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 421.41, ALogP 2.96, HBA 7, HBD 0, PSA 73.14, QED 0.51
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIKey: HCDCRPHCBMMLOZ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 401.4, ALogP 4.63, HBA 4, HBD 2, PSA 84.22, QED 0.51
Compound (SMILES): CCC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnc(C)s3)CSC12)c1ccccc1
InChIKey: KUFARVJVCDJSND-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 490.63, ALogP 2.87, HBA 8, HBD 2, PSA 112.49, QED 0.43
Compound (SMILES): COc1ccc(Cn2ccn(Cc3cccc(OC)c3)c(=O)c2=O)cc1
InChIKey: YHZUHZFDURMYSS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 352.39, ALogP 2.12, HBA 6, HBD 0, PSA 62.46, QED 0.64
Compound (SMILES): Cc1cn2c(=O)c(S(=O)(=O)NCc3ccc(F)cc3)c(C)nc2s1
InChIKey: OTSMQZGZAWGASS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 367.43, ALogP 1.99, HBA 6, HBD 1, PSA 80.54, QED 0.76
Compound (SMILES): O=C(Cc1ccccc1Cl)N1CCOCC1
InChIKey: BFDVFHZGJFKZGW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 239.7, ALogP 1.74, HBA 2, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): O=C(COc1ccc(-c2nnco2)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: RYJDOSORDXMJJC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.47, ALogP 1.65, HBA 7, HBD 0, PSA 105.84, QED 0.59
Compound (SMILES): Cc1sc2ncnc(NCCCN3CCCC3=O)c2c1C
InChIKey: SEBLKXJVKCMRHF-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 304.42, ALogP 2.73, HBA 5, HBD 1, PSA 58.12, QED 0.86
Compound (SMILES): NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: XJVVQJWERSZWKN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 326.37, ALogP 0.34, HBA 5, HBD 1, PSA 98.93, QED 0.86
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1nc(-c2cccnc2)n[nH]1
InChIKey: LVQICQZMWDQLLJ-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.27, ALogP 1.67, HBA 5, HBD 1, PSA 91.84, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)CN2C(=O)CSC(C)C2=O)cc1
InChIKey: DUVMCXUWAGFIJI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 308.36, ALogP 1.12, HBA 5, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): CC(=O)OCCNc1cc(Sc2nc3ccccc3[nH]2)c2nonc2c1[N+](=O)[O-]
InChIKey: QWWNNUPMYBPMLX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 414.4, ALogP 3.13, HBA 10, HBD 2, PSA 149.07, QED 0.2
Compound (SMILES): CN(C)CC1CCCCC1OC(=O)/C=C/c1ccccc1.Cl
InChIKey: YZEZKNZEYCDRRO-UEIGIMKUSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.4, ALogP 3.36, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc(-c3nn(C)c(=O)c4ccccc34)cc2)c(C)c1
InChIKey: XYVIQZWUQNXJES-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.48, ALogP 4.23, HBA 5, HBD 1, PSA 73.22, QED 0.53
Compound (SMILES): COc1ccc(CN(C)c2nc(-c3cccnc3)nc3ccccc23)cc1OC
InChIKey: QIRDGQYTVOOVCC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.46, ALogP 4.35, HBA 6, HBD 0, PSA 60.37, QED 0.49
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1Br
InChIKey: AFDJHXIOALGLQB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 433.29, ALogP 3.29, HBA 5, HBD 2, PSA 101.05, QED 0.64
Compound (SMILES): Cc1ccc(S(N)(=O)=O)cc1NC(=O)c1ccc2c3c(cccc13)CC2
InChIKey: IHZMVAXOWJFFHV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.44, ALogP 3.15, HBA 3, HBD 2, PSA 89.26, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)cc1
InChIKey: JIRLSPOFPGTGNG-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 344.44, ALogP 3.25, HBA 4, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc(-c2ccccc2)oc1N1CCOCC1
InChIKey: SXKOSUSBZLANOA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 370.43, ALogP 3.01, HBA 6, HBD 0, PSA 72.64, QED 0.7
Compound (SMILES): COc1ccc(OC)c(Nc2cc(C)nc3ccccc23)c1
InChIKey: XAFFCERJMHIDRK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.35, ALogP 4.3, HBA 4, HBD 1, PSA 43.38, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(SC)cc1
InChIKey: RAHUOJTWCHPLKH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID2686]
Measurement: IC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 524.62, ALogP 2.98, HBA 9, HBD 1, PSA 107.19, QED 0.36
Compound (SMILES): CON.Cl
InChIKey: XNXVOSBNFZWHBV-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 = 28117.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 47.06, ALogP -0.49, HBA 2, HBD 1, PSA 35.25, QED 0.37
Compound (SMILES): COCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cccs1)C2
InChIKey: BUOVGHDDYRYQNG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.41, ALogP 3.1, HBA 5, HBD 1, PSA 68.39, QED 0.67
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)NCCCn1ccnc1
InChIKey: CXQXVATVGOOWDG-GDNBJRDFSA-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 404.88, ALogP 2.78, HBA 6, HBD 1, PSA 84.3, QED 0.57
Compound (SMILES): COc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)cc1
InChIKey: ILXXNBNMMSTRRC-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 445.52, ALogP 2.94, HBA 8, HBD 0, PSA 74.29, QED 0.47
Compound (SMILES): CCCCn1c(N)c(N(CCOC)C(=O)CCc2ccc(OC)cc2)c(=O)[nH]c1=O
InChIKey: QCZRWIBPCRQWKY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 418.49, ALogP 1.54, HBA 7, HBD 2, PSA 119.65, QED 0.57
Compound (SMILES): Cc1ccc(CNCC(=O)Nc2ccc(C)cc2Br)cc1
InChIKey: CRUKNTKLIHIJMP-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 347.26, ALogP 3.79, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): Cc1ccc(CSCC(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1
InChIKey: OMISGFPWCGCJST-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 360.45, ALogP 3.46, HBA 3, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CCCCn1c(NCc2ccc3c(c2)OCO3)nc2ccccc21
InChIKey: IUZQRMQBPYSNOP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.4, ALogP 4.18, HBA 5, HBD 1, PSA 48.31, QED 0.74
Compound (SMILES): O=C1CC(c2ccccc2)CC(=O)C1=CNCc1ccncc1
InChIKey: RDDACFLURLFRFC-LGMDPLHJSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 306.37, ALogP 2.77, HBA 4, HBD 1, PSA 59.06, QED 0.7
Compound (SMILES): CC1(C)O[C@@H]1COc1c2ccoc2cc2oc(=O)ccc12
InChIKey: QTAGQHZOLRFCBU-CYBMUJFWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 286.28, ALogP 3.1, HBA 5, HBD 0, PSA 65.11, QED 0.55
Compound (SMILES): c1cnc(N2CCC3(CCNCC3)CC2)nc1
InChIKey: APPLLDWQZMYSRO-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 232.33, ALogP 1.45, HBA 4, HBD 1, PSA 41.05, QED 0.8
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc(C)cc2)cc(OC)c1OC
InChIKey: MTCZKDYCMPZPGI-JXMROGBWSA-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 327.38, ALogP 3.67, HBA 4, HBD 1, PSA 56.79, QED 0.82