lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)OC(=O)c1ccc(Cn2nnc3sc4c(c3c2=O)CCCC4)cc1
InChIKey: NICQXHJSYJQHDA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 383.47, ALogP 3.35, HBA 7, HBD 0, PSA 74.08, QED 0.65
Compound (SMILES): Cc1c(C(=O)Nc2c(F)cccc2F)sc2ncn(Cc3ccccc3F)c(=O)c12
InChIKey: GIKQDGBAYKODIY-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 429.42, ALogP 4.48, HBA 5, HBD 1, PSA 63.99, QED 0.52
Compound (SMILES): COc1ccnc(Oc2ccc(F)cc2)c1C(=O)N=CNOCc1ccc(F)cc1
InChIKey: GJMDCMYSXDOFSK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 413.38, ALogP 4.05, HBA 5, HBD 1, PSA 82.04, QED 0.26
Compound (SMILES): C=CCSc1nc2ccccc2c2nc(-c3ccccc3)nn12
InChIKey: NXWCYCWQFBJNRF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.41, ALogP 4.22, HBA 5, HBD 0, PSA 43.08, QED 0.32
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)N2CCN(Cc3cccnc3)CC2)cc1
InChIKey: AUVALQYGTFSNGG-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 378.43, ALogP 2.7, HBA 6, HBD 0, PSA 71.7, QED 0.68
Compound (SMILES): CCCCOc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCc1ccco1
InChIKey: BMMHWMLCNWMWMV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 384.43, ALogP 3.83, HBA 5, HBD 2, PSA 89.8, QED 0.53
Compound (SMILES): COc1ccc(Cc2nn3c(-c4cc(OC)c(OC)c(OC)c4)nnc3s2)cc1
InChIKey: KWYXLYJVJROSKE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 412.47, ALogP 3.48, HBA 9, HBD 0, PSA 80, QED 0.46
Compound (SMILES): CCN1/C(=C2\C(=O)N(C)C(=S)N2c2ccccc2)C=Cc2ccccc21
InChIKey: AVWSRKJKCVEYCC-VHEBQXMUSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 361.47, ALogP 4.01, HBA 3, HBD 0, PSA 26.79, QED 0.6
Compound (SMILES): O=C1C2C3C=CC(C3=C(c3ccccc3)c3ccccc3)C2C(=O)N1CCO
InChIKey: BGNWPQMCQZSXKT-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 371.44, ALogP 2.9, HBA 3, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): Cc1ccccc1NC(=O)C12CC3CCC1(C)C3(C)CO2
InChIKey: VEXFIHOUSZHFJY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 285.39, ALogP 3.53, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): COc1ccc(C(c2sc3nc(C)nn3c2O)N2CCC(O)CC2)cc1OC
InChIKey: NCTQIXGQTVJHEG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.49, ALogP 2.37, HBA 9, HBD 2, PSA 92.35, QED 0.67
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)COC(=O)CC2CC3CCC2C3)cc1
InChIKey: DGSHOEYQIMAQIL-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 394.49, ALogP 2.24, HBA 5, HBD 1, PSA 92.78, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCOc2nc(N(C)C)nc(N3CCOCC3)n2)cc1
InChIKey: HBTTXQDWQAOELO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.51, ALogP 0.44, HBA 9, HBD 1, PSA 109.78, QED 0.61
Compound (SMILES): Cc1occc1C(=O)NCc1ccccn1
InChIKey: ADSLYCGNFCGLDN-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 216.24, ALogP 1.91, HBA 3, HBD 1, PSA 55.13, QED 0.85
Compound (SMILES): O=c1nc(Nc2ccc(Br)cc2)sc2ccc([N+](=O)[O-])cc12
InChIKey: LHBSPTJKFVAZFI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 378.21, ALogP 4.07, HBA 6, HBD 1, PSA 85.13, QED 0.55
Compound (SMILES): Cc1cccc(NC(=O)/C(C#N)=C/c2ccc[nH]2)c1C
InChIKey: SLZZVWDMVBCWCB-UKTHLTGXSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 265.32, ALogP 3.18, HBA 2, HBD 2, PSA 68.68, QED 0.66
Compound (SMILES): CC(=O)c1cccc(-n2c(CCC(=O)O)ccc2-c2ccccc2)c1
InChIKey: ZWADSRDBOIOLQA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 333.39, ALogP 4.36, HBA 3, HBD 1, PSA 59.3, QED 0.68
Compound (SMILES): Cc1noc(C)c1COc1ccccc1C(=O)NCc1ccccc1Cl
InChIKey: PHRIBMFJNBFJDL-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 370.84, ALogP 4.45, HBA 4, HBD 1, PSA 64.36, QED 0.7
Compound (SMILES): CCCc1cc(S)n2c(nc3ccccc32)c1C#N
InChIKey: CRYFLUGDTOFKIM-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 267.36, ALogP 3.6, HBA 4, HBD 1, PSA 41.09, QED 0.72
Compound (SMILES): Fc1ccc(Oc2cc(N3CCOCC3)nc(-c3ccccc3)n2)c(F)c1
InChIKey: FVHUPDPVABAYGF-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 369.37, ALogP 4.05, HBA 5, HBD 0, PSA 47.48, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(nc(NCCO)n2CCCc2ccccc2)n(C)c1=O
InChIKey: JFDUQJMTVIZUFP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.41, ALogP 0.47, HBA 8, HBD 2, PSA 94.08, QED 0.64
Compound (SMILES): Nc1cc(=O)nc(SCC(=O)N(C2CCCCC2)C2CCCCC2)n1-c1ccccc1
InChIKey: RSOVXZFNYOGIRI-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 440.61, ALogP 4.4, HBA 6, HBD 1, PSA 81.22, QED 0.53
Compound (SMILES): Cc1c(C)c2c(OCC(=O)NCC(=O)NCC(=O)O)cc3c(c2oc1=O)CCC(C)(C)O3
InChIKey: BOLPOSIDHHGXRN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.46, ALogP 1.21, HBA 7, HBD 3, PSA 144.17, QED 0.54
Compound (SMILES): CCOC(=O)C1CCCN(C(S)=Nc2ccc(OC)cc2)C1
InChIKey: AGXOZVHWBCUJJX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 322.43, ALogP 2.89, HBA 4, HBD 1, PSA 51.13, QED 0.4
Compound (SMILES): CC(=O)C1=C(c2ccc(C)cc2)N(C(C)=O)n2c(nnc2-c2ccccc2)S1
InChIKey: FJHVAKQICUXWNT-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 390.47, ALogP 3.8, HBA 6, HBD 0, PSA 68.09, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(-c2c(-c3ccc4c(c3)OCO4)noc2C)cc1F
InChIKey: FTEBEGBNEICEPL-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 369.35, ALogP 4.36, HBA 6, HBD 0, PSA 70.79, QED 0.64
Compound (SMILES): O=C(c1sc2ccccc2c1Cl)N1CCN(c2ccccn2)CC1
InChIKey: BQFLTNJXPSGZML-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 357.87, ALogP 3.91, HBA 4, HBD 0, PSA 36.44, QED 0.7
Compound (SMILES): Cc1cc(N(C)N)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1
InChIKey: RTTQQYRWNADUJT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.82, ALogP 1.26, HBA 7, HBD 3, PSA 130.31, QED 0.55
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(CC(O)COc2ccc3ccccc3c2)CC1
InChIKey: RIOPHIYNQOGISJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 509.61, ALogP 3.65, HBA 6, HBD 1, PSA 73.32, QED 0.37
Compound (SMILES): COc1cc(NC(=O)C(C)Oc2ccccc2)c(OC)cc1NC(=O)c1ccccc1
InChIKey: BPJQYRVYBCOWAR-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 420.47, ALogP 4.36, HBA 5, HBD 2, PSA 85.89, QED 0.57
Compound (SMILES): COn1c(=O)c(-c2cccs2)[n+]([O-])c2ccccc21
InChIKey: FXXJOCHTLGGOQR-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 274.3, ALogP 1.42, HBA 5, HBD 0, PSA 58.17, QED 0.52
Compound (SMILES): CCOc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccc(Br)cc1
InChIKey: UPDRKRTUKJBDCA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 486.41, ALogP 3.62, HBA 6, HBD 0, PSA 65.07, QED 0.46
Compound (SMILES): O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCCc1ccccc1
InChIKey: JRCKSICHGNOIBW-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 324.38, ALogP 1.15, HBA 3, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): COC(=O)C1SCC2C(=O)N(Cc3cccc(C)c3)CC(=O)N21
InChIKey: NOMFNFCRRZSOPC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 334.4, ALogP 0.78, HBA 5, HBD 0, PSA 66.92, QED 0.76
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)c1ccc(Br)o1
InChIKey: WCKQIWQIZYEJIR-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 356.22, ALogP 4.56, HBA 2, HBD 1, PSA 42.24, QED 0.74
Compound (SMILES): COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CN1CCOCC1
InChIKey: JORVUIZDEXKZOR-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 347.37, ALogP 1.23, HBA 6, HBD 2, PSA 92.89, QED 0.79
Compound (SMILES): CCc1nc(N2CCN(c3nc(C)cc(C)n3)CC2)c2oc3ccccc3c2n1.Cl
InChIKey: RPCHARBWZRCCQN-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 388.48, ALogP 3.67, HBA 7, HBD 0, PSA 71.18, QED 0.53
Compound (SMILES): Cc1ccc2c(c1)N(CCCC(=O)NCCCN1C(C)CCCC1C)C(=O)CO2
InChIKey: JETPTBUZZISJSY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.55, ALogP 3.27, HBA 4, HBD 1, PSA 61.88, QED 0.68
Compound (SMILES): COc1ccc(CNC(=O)C2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1
InChIKey: HTOMMBPOSYARSE-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 428.53, ALogP 4.53, HBA 3, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(Cn2nnc(-c3ccccc3)n2)n1-c1ccccc1
InChIKey: FRWMCYGVUAUXDP-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki > 66700 nM (pChEMBL 4.176000118255615)
Descriptors: MW 498.57, ALogP 3.71, HBA 10, HBD 1, PSA 112.64, QED 0.31
Compound (SMILES): CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1nc2c(F)cccc2s1.Cl
InChIKey: SGBJWXKJEJWUIC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for agonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule agonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2520, AID2580]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.7, ALogP 4.78, HBA 6, HBD 0, PSA 73.82, QED 0.31
Compound (SMILES): COC(=O)c1ccccc1NC(=S)NC(=O)c1ccc2c(c1)OCO2
InChIKey: IVSAEILNLUDTMQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.38, ALogP 2.33, HBA 6, HBD 2, PSA 85.89, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: QBNOSUJIXGQOJL-IBGZPJMESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 527.62, ALogP 2.79, HBA 7, HBD 2, PSA 133.93, QED 0.55
Compound (SMILES): Cc1ccc(CCNC(=O)NCc2noc3ccc(C)cc23)cc1
InChIKey: GUCRIXRAUCDBRG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 323.4, ALogP 3.49, HBA 3, HBD 2, PSA 67.16, QED 0.76
Compound (SMILES): O=c1c2cnn(-c3ccccc3)c2ncn1Cc1ccco1
InChIKey: FMNIYBJSCCXANV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 292.3, ALogP 2.22, HBA 6, HBD 0, PSA 65.85, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccccc2)cc1)NCc1cccnc1
InChIKey: KBMJVQIBDHOTTQ-JLHYYAGUSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 314.39, ALogP 4.08, HBA 2, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): CC1=NN(C(=O)c2ccccc2-n2cccc2)C(O)(C(F)(F)F)C1
InChIKey: ACAAARRHTVKSKR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.3, ALogP 2.95, HBA 4, HBD 1, PSA 57.83, QED 0.92
Compound (SMILES): O=C(CCSc1ccccc1)NCCN1CCOCC1
InChIKey: LPPPDRPUTQRQEL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.42, ALogP 1.62, HBA 4, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3snnc3c2)cc1C
InChIKey: AKEJXROCFMSBSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 283.36, ALogP 3.56, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): COc1ccc(CCNC(=O)CCCCn2c(=O)c3ccccc3n(Cc3ccccc3)c2=O)cc1OC
InChIKey: ULMWROONSBYZET-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 515.61, ALogP 3.76, HBA 7, HBD 1, PSA 91.56, QED 0.29
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)NC2(CCCCCCC2)C1=O
InChIKey: RNTKNCPMHNPOFP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 502.61, ALogP 3.29, HBA 7, HBD 2, PSA 109.44, QED 0.53
Compound (SMILES): O=C(CN(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cccc2c1CCCC2)NCc1ccccc1
InChIKey: XRDAYMKOYLVYFR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 498.56, ALogP 3.71, HBA 6, HBD 1, PSA 93.01, QED 0.4
Compound (SMILES): CC(C)NC(=O)CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3
InChIKey: RKAMKIQRUBSUSV-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 349.41, ALogP 2.09, HBA 6, HBD 2, PSA 85.35, QED 0.81
Compound (SMILES): Cc1nnc(NC(=O)CSc2nnc(C)c(=O)n2N)s1
InChIKey: WTYZTTRBGBBCDI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.37, ALogP -0.45, HBA 10, HBD 2, PSA 128.68, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N2CCOCC2)cc1C
InChIKey: RRBWPLLRXHWHBZ-AQTBWJFISA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.41, ALogP 2.53, HBA 4, HBD 1, PSA 71.78, QED 0.86
Compound (SMILES): Cc1ccc(CN2CCNC(=O)C2CC(=O)N(C)C2CCCCC2)cc1
InChIKey: MAAPUPAXCKIBFI-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 357.5, ALogP 2.48, HBA 3, HBD 1, PSA 52.65, QED 0.88
Compound (SMILES): Nc1nc(-c2ccc3c(c2)CCC(=O)N3)cs1
InChIKey: FXDMXJQMOVVRFM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 245.31, ALogP 2.28, HBA 4, HBD 2, PSA 68.01, QED 0.81
Compound (SMILES): CC1CC1C(=O)OCc1cc(=O)n2cc(Br)ccc2n1
InChIKey: DZDOSPZIHMCCOR-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 337.17, ALogP 2.16, HBA 5, HBD 0, PSA 60.67, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(c3nnc(SCCN4CCCC4)n3C)CC2)cc1
InChIKey: UTBQINAEOFOKHC-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 449.65, ALogP 2.88, HBA 7, HBD 0, PSA 71.33, QED 0.61
Compound (SMILES): Cc1ccc(O)c(Sc2cc(C)ccc2O)c1
InChIKey: CHNWLKJYOVQXOG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 246.33, ALogP 3.87, HBA 3, HBD 2, PSA 40.46, QED 0.84
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)NCc2ccc(N(C)C)cc2)CC1
InChIKey: DKFIXODEYZNSCY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 490.63, ALogP 2.59, HBA 6, HBD 2, PSA 111.81, QED 0.55
Compound (SMILES): C=C1c2ccc(C)cc2NC(=O)N1c1ccccc1
InChIKey: FXABICCVZGLRKS-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 250.3, ALogP 4.02, HBA 1, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CCOc1cc2[nH]c(=O)n(CCCC(=O)N3CCN(c4ccc(OC)cc4)CC3)c(=O)c2cc1OCC
InChIKey: BZKDPZRJVHOEKH-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 510.59, ALogP 2.62, HBA 8, HBD 1, PSA 106.1, QED 0.45
Compound (SMILES): COc1ccc(Cl)cc1Nc1sc(C(=O)c2ccccc2)c(N)c1C(=O)Nc1ccccc1
InChIKey: WBYVLVPVCVCWPT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 477.97, ALogP 6.22, HBA 6, HBD 3, PSA 93.45, QED 0.27
Compound (SMILES): Cc1cc2occ(CC(=O)O)c2cc1C
InChIKey: KRNWPUWNPFJHAM-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 204.22, ALogP 2.68, HBA 2, HBD 1, PSA 50.44, QED 0.82
Compound (SMILES): CC(C)NC(=O)Cn1c(SCC(=O)c2ccc(F)cc2)nc2ccccc21
InChIKey: YLHZTHXFEHOHLY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.46, ALogP 3.68, HBA 5, HBD 1, PSA 63.99, QED 0.5
Compound (SMILES): Oc1cc(O)c2sc(Nc3cccc(C(F)(F)F)c3)nc2n1
InChIKey: JMFKJLOBBFTGOF-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.29, ALogP 3.86, HBA 6, HBD 3, PSA 78.27, QED 0.67
Compound (SMILES): COC(=O)COc1cccc2c(=O)n(CC(=O)NCc3ccccc3)ccc12
InChIKey: OADJZAJLRCATAC-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 380.4, ALogP 1.87, HBA 6, HBD 1, PSA 86.63, QED 0.63
Compound (SMILES): O=C(NC(=S)NNC(=O)[C@H]1C[C@@H]1c1ccccc1)c1cccc(F)c1
InChIKey: SJVDXPHROZMURO-CABCVRRESA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 357.41, ALogP 2.26, HBA 3, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCN4C(=O)C3CCC3)CC2)cc1
InChIKey: FDYWPCUFMPYGMJ-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 495.65, ALogP 4.11, HBA 4, HBD 1, PSA 86.79, QED 0.68
Compound (SMILES): COc1ccc(C2/C=C\CN(S(=O)(=O)c3cccc4cccnc34)CC(=O)N2Cc2ccc(F)cc2)cc1
InChIKey: IDMOJNNXCRNSRZ-DAXSKMNVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 531.61, ALogP 4.71, HBA 5, HBD 0, PSA 79.81, QED 0.34
Compound (SMILES): C=C(C)CN1CCN(S(=O)(=O)c2ccc(C)c(N(C)S(=O)(=O)c3ccc(C)cc3)c2C)CC1
InChIKey: VWNWRGMASWSZFK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 491.68, ALogP 3.32, HBA 5, HBD 0, PSA 78, QED 0.56
Compound (SMILES): COc1ccc(-c2noc(CN(C(=O)C(C)Oc3ccc(C)cc3)C(C)C)n2)cc1
InChIKey: LEROJRPNZOKCMA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 409.49, ALogP 4.26, HBA 6, HBD 0, PSA 77.69, QED 0.55
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)nc2c1Cc1ccccc1O2)Nc1ccc(C(=O)O)cc1
InChIKey: KZLVQBYYNLIBBO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 469.52, ALogP 5.27, HBA 6, HBD 2, PSA 101.41, QED 0.26
Compound (SMILES): COC(=O)[C@@H]1[C@@H](C)N(Cc2ccccc2)C(=O)N[C@H]1c1ccccc1
InChIKey: CQMXGKREJGXFPL-OLMNPRSZSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.41, ALogP 3.13, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccccn3)c21
InChIKey: WARNLUCAHADWDF-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 410.29, ALogP 2.23, HBA 4, HBD 1, PSA 79.37, QED 0.84
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cc(C)oc3C)CC2C)c1
InChIKey: TXIJPKOVTIIBAP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.41, ALogP 3.56, HBA 3, HBD 0, PSA 36.69, QED 0.85
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1nc(N2CCN(c3ccccc3)CC2)ccc1=O
InChIKey: BMDKVKQDRMSYJW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 433.51, ALogP 2.61, HBA 7, HBD 1, PSA 79.7, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)COc2cccc(NC(=O)c3ccco3)c2)cc1
InChIKey: SFDAJSHIVSTKDE-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 335.36, ALogP 4.1, HBA 4, HBD 1, PSA 68.54, QED 0.69
Compound (SMILES): COc1ccc(CCNC2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1
InChIKey: IZVGKCYZCHTGPZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 412.49, ALogP 2.21, HBA 6, HBD 1, PSA 77.1, QED 0.6
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)N1CCc2ccccc2C1)C(=O)OC(C)(C)C
InChIKey: HUXZTBKVRDMXAM-ZDUSSCGKSA-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 398.46, ALogP 2.07, HBA 5, HBD 2, PSA 104.39, QED 0.77
Compound (SMILES): COc1ccccc1-c1c(C)nn2c(N)c(-c3ccc(Cl)cc3)cnc12
InChIKey: SAAMPEXJDJWKLQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.84, ALogP 4.62, HBA 5, HBD 1, PSA 65.44, QED 0.58
Compound (SMILES): O=C(NNC(=O)c1ccccc1[N+](=O)[O-])c1ccco1
InChIKey: JSTJGJFNSNPMFX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 275.22, ALogP 1.26, HBA 5, HBD 2, PSA 114.48, QED 0.65
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)NC3(CCCc4sccc43)C2=O)c(C)n1-c1ccccc1
InChIKey: VBHDUPTWFKZDIL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 433.53, ALogP 4.12, HBA 5, HBD 1, PSA 71.41, QED 0.5
Compound (SMILES): COc1ccc(CN2CCNC(=O)C2CC(=O)NC2Cc3ccccc3C2)c(OC)c1
InChIKey: FRTMQADDLCBIKF-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 423.51, ALogP 1.68, HBA 5, HBD 2, PSA 79.9, QED 0.71
Compound (SMILES): CC(C)Cc1nnc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)s1
InChIKey: JRILELCDNLKYOV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 369.45, ALogP 2.65, HBA 7, HBD 1, PSA 89.77, QED 0.76
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc1n2CC(COc2ccc3ccccc3c2)O1
InChIKey: NZWLZIXOVXEQGY-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 364.36, ALogP 1.42, HBA 7, HBD 1, PSA 91.14, QED 0.59