lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)cc1
InChIKey: ZTGKFWXUZVCBAW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.44, ALogP 3.8, HBA 4, HBD 2, PSA 70.67, QED 0.87
Compound (SMILES): Cc1c(C(=O)C(=O)NCCCn2ccnc2)c2ccccc2n1C
InChIKey: KVGQZDAUDRACJH-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 324.38, ALogP 2.07, HBA 5, HBD 1, PSA 68.92, QED 0.43
Compound (SMILES): CC(=O)CC1(C)OC(N)=C(C#N)C1(C#N)C#N
InChIKey: BZYUZQMPIVNRAG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 230.23, ALogP 0.48, HBA 6, HBD 1, PSA 123.69, QED 0.74
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1/C=C1\C(=O)NC(=O)N(c2cc(C)cc(C)c2)C1=O
InChIKey: DMBNRBIUHRYQFY-XDHOZWIPSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 416.44, ALogP 2.85, HBA 5, HBD 1, PSA 99.15, QED 0.61
Compound (SMILES): CCCc1nc(NCc2ccccn2)c2nnn(Cc3ccccc3F)c2n1
InChIKey: MVCRWAQSWMXQSG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.43, ALogP 3.37, HBA 7, HBD 1, PSA 81.41, QED 0.53
Compound (SMILES): O=C(CC(Cc1ccccc1)c1ccco1)NC1CCCCC1
InChIKey: WHIGIKAAMNRNEB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 311.43, ALogP 4.44, HBA 2, HBD 1, PSA 42.24, QED 0.86
Compound (SMILES): O=C(OC(C(=O)NC1CCCC1)c1ccc(F)cc1)c1ccno1
InChIKey: VWIJIDVHLUNFDZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.33, ALogP 2.77, HBA 5, HBD 1, PSA 81.43, QED 0.85
Compound (SMILES): c1ccc(CCn2cnc3ccccc32)cc1
InChIKey: GLKFHNCBBKKHGM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 222.29, ALogP 3.28, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): O=C(c1cnn2ccccc12)N(Cc1ccco1)C1CCCC1
InChIKey: CELMWLWCJVTTDY-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 309.37, ALogP 3.51, HBA 4, HBD 0, PSA 50.75, QED 0.74
Compound (SMILES): Cc1ccc(-n2ccnc(NCc3cccs3)c2=O)cc1C
InChIKey: ATJCUIHEAVRPKA-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 311.41, ALogP 3.52, HBA 5, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CN1C(=O)C(O)(c2sc(N)nc2-c2ccccc2)c2ccccc21
InChIKey: JDCQTYITXUSUFP-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 337.4, ALogP 2.6, HBA 5, HBD 2, PSA 79.45, QED 0.75
Compound (SMILES): Cc1c(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)oc2c1ccc1ccccc12
InChIKey: OPKQYOFSHKVQFK-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 426.45, ALogP 2.86, HBA 7, HBD 1, PSA 105.92, QED 0.6
Compound (SMILES): CCOC(=O)CCC(NC(=O)CCCCCCCCC(=O)NC(CCC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIKey: YBVVVXKPVPVQTE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 572.7, ALogP 2.89, HBA 10, HBD 2, PSA 163.4, QED 0.11
Compound (SMILES): CC(=O)N1N=C2C3CCN(CC3)C2C1c1ccc(C)cc1
InChIKey: XIJWQBYOGUVGAT-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 283.37, ALogP 2.35, HBA 3, HBD 0, PSA 35.91, QED 0.79
Compound (SMILES): CCOc1ccccc1NC1=C(Cl)C(=O)N(c2ccccc2)C1=O
InChIKey: VBCLBDZUCUCVEY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.78, ALogP 3.52, HBA 4, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCC5(CC4)OCCO5)cc3c2C)c(C)c1
InChIKey: SKCOEWODXYRFPM-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 484.57, ALogP 4.14, HBA 6, HBD 1, PSA 98.08, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(OCC(=O)NC(C)C(C)C)cc1
InChIKey: ZVNQPFUABFIAFS-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 278.35, ALogP 2.18, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCCN3CC(C)CC(C)C3)cc2)cc1
InChIKey: PQOVSNBNAYTGOX-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 473.64, ALogP 3.27, HBA 5, HBD 2, PSA 87.74, QED 0.52
Compound (SMILES): CCN(CC)C(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1
InChIKey: WGSWCYFJMNESHI-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 360.44, ALogP 3.14, HBA 7, HBD 0, PSA 77.3, QED 0.57
Compound (SMILES): COc1ccc(CCCc2nnc(S)o2)cc1C
InChIKey: VYLUYDMSDPECMN-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 264.35, ALogP 2.85, HBA 5, HBD 1, PSA 48.15, QED 0.84
Compound (SMILES): COc1ccc(C2=NO[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c(OC)c1
InChIKey: SWSYDRKVCSOYDF-AEFFLSMTSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.37, ALogP 1.99, HBA 6, HBD 0, PSA 77.43, QED 0.76
Compound (SMILES): CN1CCN(CCCNC(=O)c2ccc(/C=C3\Oc4ccccc4N(Cc4ccccc4F)C3=O)cc2)CC1
InChIKey: SZODGJRZXSMEMW-ANYBSYGZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 528.63, ALogP 4.16, HBA 5, HBD 1, PSA 65.12, QED 0.35
Compound (SMILES): Cc1ccccc1N1CC(=O)Nc2c(oc3nc(-c4ccccc4)cc(C)c23)C1=O
InChIKey: IRXKXXXBNRUYRT-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 397.43, ALogP 4.71, HBA 4, HBD 1, PSA 75.44, QED 0.53
Compound (SMILES): COc1ccc(C2NC(=O)NC(C)=C2C(=O)OC2CCC(C)CC2)cc1
InChIKey: XXLSRHDRUFPWHA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 358.44, ALogP 3.45, HBA 4, HBD 2, PSA 76.66, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)c2)nc1
InChIKey: FQKBSNHFALCEHC-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 451.55, ALogP 3.45, HBA 6, HBD 2, PSA 103.76, QED 0.72
Compound (SMILES): COc1ccc(-n2c(=S)[nH]c3cc(C(=O)Nc4ccccc4OC)ccc3c2=O)c(OC)c1
InChIKey: SRJXJUOIEIEXLU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 463.52, ALogP 4.33, HBA 7, HBD 2, PSA 94.58, QED 0.41
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C(/CC)Nc2cccc(C(=O)O)c2)C1=O
InChIKey: BDHTYYHMUSTERO-OUKQBFOZSA-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 343.34, ALogP 1.73, HBA 5, HBD 3, PSA 115.81, QED 0.41
Compound (SMILES): COCCn1c(=O)c(-c2ccc(F)c(F)c2)nc2cncnc21
InChIKey: HODHKPFRNOKKDO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.28, ALogP 1.78, HBA 6, HBD 0, PSA 69.9, QED 0.73
Compound (SMILES): CCOC(=O)CN1C(=O)C(O)(CC(=O)c2ccc3c(c2)CCCC3)c2ccccc21
InChIKey: VVFSYWMRIQEVPN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 407.47, ALogP 2.94, HBA 5, HBD 1, PSA 83.91, QED 0.59
Compound (SMILES): COc1c(C(O)CC(C)C)ccc2c1C(=O)OCc1cc(C)cc(O)c1O2
InChIKey: UOWGLBYIKHMCIS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 372.42, ALogP 4.25, HBA 6, HBD 2, PSA 85.22, QED 0.78
Compound (SMILES): O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)c1cccs1
InChIKey: WHBJPAFZZBHBBI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.93, ALogP 5.28, HBA 7, HBD 0, PSA 60.92, QED 0.3
Compound (SMILES): NC(=NOC(=O)COc1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1
InChIKey: UJKPWWGITLYULT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.18, ALogP 2.6, HBA 6, HBD 1, PSA 117.05, QED 0.26
Compound (SMILES): CC(C)N(C(=O)CN1CCN(C(=O)C2COc3ccccc3O2)CC1)C(C)C
InChIKey: MXNDTZNNMGMLOT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 389.5, ALogP 1.62, HBA 5, HBD 0, PSA 62.32, QED 0.77
Compound (SMILES): COc1cc(CNc2ccc(N3CCOCC3)cc2)ccc1OCC(=O)NC(C)(C)C
InChIKey: XATCXJJEKQBDNY-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 427.55, ALogP 3.44, HBA 6, HBD 2, PSA 72.06, QED 0.67
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1
InChIKey: NWCORAMFKOWNBA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 372.9, ALogP 2.92, HBA 5, HBD 0, PSA 49.85, QED 0.83
Compound (SMILES): O=S(=O)(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(c1)OCCO2
InChIKey: FMJNBXCSDIUYDK-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 440.5, ALogP 1.28, HBA 7, HBD 1, PSA 111.24, QED 0.75
Compound (SMILES): COC(=O)c1cnc(Oc2c(Cl)cc(N)cc2Cl)cc1C(F)(F)F
InChIKey: WQDZBJHCTJUUNW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 381.14, ALogP 4.57, HBA 5, HBD 1, PSA 74.44, QED 0.62
Compound (SMILES): COc1cc(-c2noc(-c3ccc(NCC4CCCO4)c([N+](=O)[O-])c3)n2)cc(OC)c1OC
InChIKey: UWTVNCOUOOYAQS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.46, ALogP 3.93, HBA 10, HBD 1, PSA 131.01, QED 0.37
Compound (SMILES): COc1ccc(N2CCN(C(CNC(=O)c3cccc(Cl)c3)c3cccnc3)CC2)cc1
InChIKey: ZPVWRXFBRZSFAZ-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 450.97, ALogP 4.04, HBA 5, HBD 1, PSA 57.7, QED 0.59
Compound (SMILES): COc1ccc(C)cc1-n1cnc2cc(C(=O)NC3CCCCCC3)ccc21
InChIKey: JDBUTALOSAUHMA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.49, ALogP 4.8, HBA 4, HBD 1, PSA 56.15, QED 0.66
Compound (SMILES): O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccc2ccccc2n1
InChIKey: PIXOIYKKEFLCEG-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 366.33, ALogP 3.37, HBA 7, HBD 0, PSA 100.79, QED 0.4
Compound (SMILES): COc1ccc2cc(CO)c(Cl)nc2c1
InChIKey: VZILTDJTOMNDTH-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 223.66, ALogP 2.39, HBA 3, HBD 1, PSA 42.35, QED 0.8
Compound (SMILES): COc1ccc(C(=O)NNC(=O)c2ccncc2)cc1
InChIKey: PTHJYNJWIGGMGS-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 271.28, ALogP 1.16, HBA 4, HBD 2, PSA 80.32, QED 0.82
Compound (SMILES): Cc1nc2ccccc2n1S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: MITSVFMTYBLYIG-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 433.56, ALogP 3.15, HBA 6, HBD 0, PSA 89.34, QED 0.63
Compound (SMILES): CCCCn1nnc(NC(=S)NC(=O)c2ccc(OCC)c([N+](=O)[O-])c2)n1
InChIKey: LQKDXIOCJSHVDE-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 393.43, ALogP 1.91, HBA 9, HBD 2, PSA 137.1, QED 0.39
Compound (SMILES): O=C(COn1nnc2ccc(C(F)(F)F)cc21)Nc1c(Cl)cccc1Cl
InChIKey: CCUVHKGWZHIHRZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67554 nM (pChEMBL 4.170000076293945)
Descriptors: MW 405.16, ALogP 3.82, HBA 5, HBD 1, PSA 69.04, QED 0.72
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCCCN1CCOCC1
InChIKey: KKANMWCMZAHKEQ-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 398.29, ALogP 3.41, HBA 5, HBD 1, PSA 67.6, QED 0.76
Compound (SMILES): COc1ccc(-c2nnc(-c3ccc(N)cc3)o2)cc1
InChIKey: DDDUQQYRWNLBCN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 267.29, ALogP 2.99, HBA 5, HBD 1, PSA 74.17, QED 0.74
Compound (SMILES): COc1cccc(/N=C2/SC(C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)c1
InChIKey: HRXANZMMHZYOBH-ZBJSNUHESA-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 403.89, ALogP 3.94, HBA 5, HBD 1, PSA 71, QED 0.84
Compound (SMILES): Cc1nnc(Oc2ccccc2F)c2ccccc12
InChIKey: JNKVVULKSRWDGT-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 254.26, ALogP 3.87, HBA 3, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): OCC1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2cc3ccccc3o2)CC1
InChIKey: ZKLYGKBLLBOTEC-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 403.44, ALogP 5.27, HBA 3, HBD 1, PSA 36.61, QED 0.63
Compound (SMILES): O=C(C1=NN[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@H]12)c1ccc2ccccc2n1
InChIKey: OZGDKMAFVLIRSB-AEFFLSMTSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule activators of the MazEF TA System via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 388.36, ALogP 2.07, HBA 6, HBD 1, PSA 91.73, QED 0.55
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCCN(Cc4ccccc4)C3)CC2)cc1
InChIKey: AUTHVWTYZHDMLG-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 378.52, ALogP 4.21, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): Cc1c2cnn(CC(=O)NCCCN3CC(C)CC(C)C3)c(=O)c2c(C)n1Cc1ccc(Cl)cc1
InChIKey: ZBYXGERGTYKLET-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 498.07, ALogP 4, HBA 6, HBD 1, PSA 72.16, QED 0.48
Compound (SMILES): O=C1S/C(=C\C=C\c2ccco2)C(=O)N1c1ccc(O)cc1
InChIKey: JSKXFVGQQSRPDX-NQDFZQDQSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  1999 nM (pChEMBL 5.698999881744385)
Descriptors: MW 313.33, ALogP 3.78, HBA 5, HBD 1, PSA 70.75, QED 0.87
Compound (SMILES): CCN(CCCNC(=O)CCn1c(=O)[nH]c2ccsc2c1=O)c1ccccc1
InChIKey: WBLHCDCXXRXRMR-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 400.5, ALogP 2.17, HBA 6, HBD 2, PSA 87.2, QED 0.54
Compound (SMILES): Cc1cc(Br)ccc1N=C(S)NC1CCCC1
InChIKey: GLUIXGHGTOYKQB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 313.26, ALogP 4.21, HBA 1, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): CCOc1ccccc1N1CCN(C(=O)c2c(CC)noc2C)CC1
InChIKey: AFPOJJGSPOSNKY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 343.43, ALogP 2.91, HBA 5, HBD 0, PSA 58.81, QED 0.84
Compound (SMILES): COc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C)cc4)nnn3c3ccsc23)cc1Cl
InChIKey: WDLXVYWNAKRYGP-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 485.98, ALogP 4.89, HBA 9, HBD 1, PSA 98.48, QED 0.38
Compound (SMILES): Cc1cc(N2CCOCC2)nc(SCC(=O)c2ccc(Cl)cc2)n1
InChIKey: XFHAZCOVFGGWCJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.87, ALogP 3.25, HBA 6, HBD 0, PSA 55.32, QED 0.46
Compound (SMILES): COC(=O)c1cc(Cl)c(NC(=O)/C=C/c2ccc(Cl)cc2)cc1OC
InChIKey: XHXXQGAUWNULLS-VMPITWQZSA-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 380.23, ALogP 4.44, HBA 4, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCC3CCCO3)cc2)cc1
InChIKey: KRYPEPXUUYWSAR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 404.49, ALogP 2.43, HBA 5, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CN3CCSc4ccccc43)CC2C)c1
InChIKey: GHKGQWAVZDCSIC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.55, ALogP 3.64, HBA 4, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): C=CCNC(=O)N1CCC(CO)(Cc2ccc(Cl)cc2)CC1
InChIKey: PWROAVWPVCMMJP-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 322.84, ALogP 2.85, HBA 2, HBD 2, PSA 52.57, QED 0.82
Compound (SMILES): CC(C)(C)OC(=O)Nc1ncnc2c1ncn2C1OC(CO)C2OC(C)(C)OC21
InChIKey: CKGWBHPCBSDRPL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 407.43, ALogP 1.58, HBA 10, HBD 2, PSA 129.85, QED 0.78
Compound (SMILES): O=C(NC(=S)Nc1cccc2c(O)cccc12)c1ccccc1[N+](=O)[O-]
InChIKey: UOIDYPILOYIRCS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.39, ALogP 3.58, HBA 5, HBD 3, PSA 104.5, QED 0.37
Compound (SMILES): CCC(C)(C)C1CCc2c(sc(NC(=O)c3ccoc3C)c2C(N)=O)C1
InChIKey: HFVVPLHCJKTSKS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 374.51, ALogP 4.54, HBA 4, HBD 2, PSA 85.33, QED 0.81
Compound (SMILES): COc1ccc(CNc2nc(NCc3ccc(OC)cc3)n(C(=O)c3ccccc3[N+](=O)[O-])n2)cc1
InChIKey: SCPBBAIOEBILQW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 488.5, ALogP 4.12, HBA 10, HBD 2, PSA 133.44, QED 0.25
Compound (SMILES): COc1ccc(C(=O)Nn2c(SCc3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)cc1
InChIKey: QGZUAASEAKAKKV-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 462.49, ALogP 3.99, HBA 8, HBD 1, PSA 116.36, QED 0.19
Compound (SMILES): COc1ccc(CCN(C)C(=O)C2CCN(Cc3cccc(OC)c3OC)CC2)cc1OC.O=C(O)C(=O)O
InChIKey: JMENONCDNUBNQW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 456.58, ALogP 3.63, HBA 6, HBD 0, PSA 60.47, QED 0.54
Compound (SMILES): COC(=O)c1c(NC(=O)CN2C(=O)NC3(CCc4ccccc4C3)C2=O)sc2c1CCCCC2
InChIKey: ZZTAEHWHAKRXJL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 481.57, ALogP 3.22, HBA 6, HBD 2, PSA 104.81, QED 0.4
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1N1C(=O)C2C3C=CC(C4CC34)C2C1=O
InChIKey: OJSWZGUESFPIQQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.34, ALogP 2.16, HBA 5, HBD 0, PSA 89.75, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)C2(N(C(=O)Cn3nnnc3N)c3ccc(C)cc3)CCCCC2)cc1
InChIKey: QXMUNSDEZVHOOO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 447.54, ALogP 3.25, HBA 7, HBD 2, PSA 119.03, QED 0.6
Compound (SMILES): Cc1nnc(SCc2ccon2)n1-c1ccccc1
InChIKey: FQIXOWLJKILVDO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 272.33, ALogP 2.86, HBA 6, HBD 0, PSA 56.74, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nnc(C3CC3)n2CC)cc1
InChIKey: WKLWDLUZWLFJOS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 374.47, ALogP 3.08, HBA 7, HBD 1, PSA 86.11, QED 0.56
Compound (SMILES): CCCCC#CC1C=CC(Oc2cc(OC)c(OC)c(OC)c2)C(CO)O1
InChIKey: YXOBPFNNYFYATC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 376.45, ALogP 2.97, HBA 6, HBD 1, PSA 66.38, QED 0.43
Compound (SMILES): CCN1CCN(C(c2ccc(OC)cc2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1
InChIKey: FOLRDRBMRFHUOR-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 437.54, ALogP 3.24, HBA 7, HBD 1, PSA 71.08, QED 0.61
Compound (SMILES): COc1ccc(CCNC(=O)c2c(O)nc3cc(C)ccn3c2=O)cc1OC
InChIKey: XOXIJHFZGDSCHS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 383.4, ALogP 1.7, HBA 7, HBD 2, PSA 102.16, QED 0.67
Compound (SMILES): C=CCSC1=C(C#N)C(c2ccccc2C)CC(=O)N1
InChIKey: PENALIYHZDHUQQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.38, ALogP 3.25, HBA 3, HBD 1, PSA 52.89, QED 0.86
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)CC1
InChIKey: ANYLDPWDZZHAPV-UHFFFAOYSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Mus musculus
UniProt: P24063
Assay: PUBCHEM_BIOASSAY: Dose Response of Developing T Cell Immune Modulators with powder sourced compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2087]
Measurement: EC50  29107 nM (pChEMBL 4.535999774932861)
Descriptors: MW 483.63, ALogP 3.97, HBA 4, HBD 1, PSA 86.79, QED 0.7
Compound (SMILES): CSc1nsc(SCC(=O)N2CCN(c3ccccc3)CC2)n1
InChIKey: QGTDFRMGYLGIDC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.54, ALogP 2.7, HBA 7, HBD 0, PSA 49.33, QED 0.76
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2nonc2N)n1
InChIKey: BSAGXNAHVXPSBL-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 280.31, ALogP 0.79, HBA 8, HBD 2, PSA 119.82, QED 0.62
Compound (SMILES): O=S(=O)(c1ccc2nc(O)c(O)nc2c1)N1CCN(Cc2ccccc2)CC1
InChIKey: GEGWPQITPIJSMI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 400.46, ALogP 1.55, HBA 7, HBD 2, PSA 106.86, QED 0.68