lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)sc2nc3c(c(C(F)(F)F)c12)CCC3
InChIKey: ICLQPZAIJRTWQH-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 435.52, ALogP 5.08, HBA 4, HBD 2, PSA 68.01, QED 0.69
Compound (SMILES): CC1=CC(C)(C)n2c(O)c(C3=NC(=S)NC3=O)c3cc(OC(=O)c4cccc5ccccc45)cc1c32
InChIKey: PQKWYVXFDWMVBP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 495.56, ALogP 5.08, HBA 6, HBD 2, PSA 92.92, QED 0.24
Compound (SMILES): Cc1cc(C)cc(OCC(=O)N2N=C(c3cccnc3)CC2(O)C(F)(F)F)c1
InChIKey: NCFPCLPIICXUHL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.37, ALogP 2.96, HBA 5, HBD 1, PSA 75.02, QED 0.87
Compound (SMILES): NC(=O)N1CCCC1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: ZXLKYKOCWGAACI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.16, ALogP 2.48, HBA 2, HBD 2, PSA 75.43, QED 0.88
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)N1CCN(c3ccc(F)cc3)CC1)cn2C
InChIKey: FVBHMRYVUHMGSD-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 = 141253.8 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 500.6, ALogP 2.67, HBA 6, HBD 0, PSA 82.93, QED 0.52
Compound (SMILES): Cc1cc(NC(=O)CSc2ncn(-c3ccccc3)n2)no1
InChIKey: JQCASIUWPFNUGI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.36, ALogP 2.29, HBA 7, HBD 1, PSA 85.84, QED 0.73
Compound (SMILES): O=C(CN(Cc1ccc2c(c1)OCO2)C(=O)CSc1nc2ccccc2o1)NC1CCCCC1
InChIKey: CHLRUDOYCKHJST-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 481.57, ALogP 4.13, HBA 7, HBD 1, PSA 93.9, QED 0.48
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)NCC(O)c1ccc([N+](=O)[O-])cc1
InChIKey: AHMYLDHKOWRIRW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 390.44, ALogP 3.97, HBA 4, HBD 2, PSA 92.47, QED 0.45
Compound (SMILES): CCCn1nnc(NC(=O)c2cccc(OCC)c2)n1
InChIKey: GFZMOTSQDPXJTM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 275.31, ALogP 1.73, HBA 6, HBD 1, PSA 81.93, QED 0.87
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCc3ccc(C(=O)OC)cc3)cc2)cc1
InChIKey: NZQBIQNXXWGTCK-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 512.58, ALogP 3.39, HBA 7, HBD 1, PSA 111.24, QED 0.39
Compound (SMILES): CCCn1c(CN2CCN(C(=O)OCC)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: LIGCTZRUBJVJHF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.46, ALogP 0.12, HBA 9, HBD 0, PSA 94.6, QED 0.72
Compound (SMILES): COc1cc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)cc(OC)c1
InChIKey: PPCAZSYZAOYSIY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 475.52, ALogP 2.19, HBA 8, HBD 1, PSA 120.08, QED 0.58
Compound (SMILES): COc1ccc(SCC(Cc2ccccc2)N2CCN(CC(C)C)CCC2=O)cc1
InChIKey: BISQWFWJJYVZPX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.63, ALogP 4.59, HBA 4, HBD 0, PSA 32.78, QED 0.55
Compound (SMILES): Cc1ccc(C2=Nc3ccccc3N(CC(=O)Nc3cccc(F)c3)C(=O)C2)cc1C
InChIKey: XLBIXIPENXCRQO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 415.47, ALogP 4.94, HBA 3, HBD 1, PSA 61.77, QED 0.66
Compound (SMILES): Cc1cccc(Nc2nc(-c3ccc(O)cc3O)cs2)n1
InChIKey: QLYAYLLNMYASPE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 299.36, ALogP 3.67, HBA 6, HBD 3, PSA 78.27, QED 0.69
Compound (SMILES): CSc1nc(N)c(N=Nc2ccc([As](=O)(O)O)cc2)c(O)n1
InChIKey: UDSHJJLSLFLOEZ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  57320 nM (pChEMBL 4.242000102996826)
Descriptors: MW 385.24
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCCN4CCOCC4)n(C)c3nc12
InChIKey: FOOCZUIMRFDURF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 369.43, ALogP 0.56, HBA 7, HBD 1, PSA 80.87, QED 0.73
Compound (SMILES): COc1ccc(C(C)NCCC(c2ccc(OC(C)C)cc2)c2ccccc2OC)cc1
InChIKey: HJQQHUQIDZOELS-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 433.59, ALogP 6.36, HBA 4, HBD 1, PSA 39.72, QED 0.38
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)ccc3Cl)cc2)s1
InChIKey: UGGRRSSAKDSLHM-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 457.36, ALogP 4.46, HBA 6, HBD 2, PSA 101.05, QED 0.57
Compound (SMILES): Cc1c(CC=C(Cl)Cl)c(O)nc2c(C)cccc12
InChIKey: VFVXHWZFYQGIQT-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 282.17, ALogP 4.42, HBA 2, HBD 1, PSA 33.12, QED 0.88
Compound (SMILES): O=C1/C(=C/c2cccnc2)SC(=S)N1c1ccccc1
InChIKey: ACEBUKNCKLMIFE-LCYFTJDESA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 298.39, ALogP 3.49, HBA 4, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): O=C(COC(=O)C1(c2ccccc2F)CCCC1)N1CCc2ccccc21
InChIKey: QZCYQLFCGDJCRH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 367.42, ALogP 3.77, HBA 3, HBD 0, PSA 46.61, QED 0.77
Compound (SMILES): NCCNc1ccc([N+](=O)[O-])c2cccnc12
InChIKey: QWERJBJISYXSIZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 232.24, ALogP 1.51, HBA 5, HBD 2, PSA 94.08, QED 0.62
Compound (SMILES): c1ccc2c(Nc3ccc4c(c3)OCCO4)c3c(nc2c1)CCCC3
InChIKey: SVXRHEZOFABMBH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 332.4, ALogP 4.63, HBA 4, HBD 1, PSA 43.38, QED 0.74
Compound (SMILES): CCSc1nnc(NC(=O)c2ccc(C)cc2)s1
InChIKey: FXBZGRAJYQNAFJ-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.39, ALogP 3.21, HBA 5, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): CCOc1ccccc1N1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1
InChIKey: ARTJMAQUNHBVCS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.3, ALogP 4.75, HBA 3, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)Nc1cccc(-c2nc3ncccc3o2)c1
InChIKey: ALUCHPXHTQGWSD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 395.87, ALogP 5.27, HBA 5, HBD 1, PSA 68.02, QED 0.47
Compound (SMILES): C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N(CC)CC(=O)Nc2c(F)cccc2F)c1
InChIKey: IWCMIQQVWATTIJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 513.57, ALogP 4.45, HBA 4, HBD 1, PSA 86.79, QED 0.41
Compound (SMILES): O=C(Nc1nnc(-c2ccncc2)o1)C1CCCCC1
InChIKey: PHJYIWJWYJKUEM-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 272.31, ALogP 2.65, HBA 5, HBD 1, PSA 80.91, QED 0.93
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)N1CCOCC1
InChIKey: BOJXAYXIRAWFBX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 257.29, ALogP 2.1, HBA 3, HBD 1, PSA 54.46, QED 0.85
Compound (SMILES): CCOc1ccc(C(=O)OCC(=O)NC(C)C)cc1
InChIKey: FKHNTAFCORJHLG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 265.31, ALogP 1.77, HBA 4, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc(NC(=S)N(CCCN2CCCC(C)C2)Cc2ccco2)cc1
InChIKey: NQTKVLVVQBKXOK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 443.61, ALogP 4.78, HBA 5, HBD 1, PSA 57.95, QED 0.44
Compound (SMILES): CCCCCn1c(=O)c(C(=O)NC(C)c2ccccc2)c(O)c2ccccc21
InChIKey: UHOZNJWKHZFOCI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.47, ALogP 4.39, HBA 4, HBD 2, PSA 71.33, QED 0.6
Compound (SMILES): COC(=O)c1ccc(C)c(NC(=O)Cc2coc3cc(OC)ccc23)c1
InChIKey: HGXLTFDZANANEQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 353.37, ALogP 3.72, HBA 5, HBD 1, PSA 77.77, QED 0.71
Compound (SMILES): CC(C)NC(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: JOIQWMPLVKXVKP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 236.36, ALogP 2.52, HBA 1, HBD 2, PSA 41.13, QED 0.76
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(C)ccc2NC(=O)c2cc(C)oc2C)cc1
InChIKey: NTBUVESVAMWGTJ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 414.48, ALogP 4.27, HBA 5, HBD 2, PSA 97.64, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)CNCc2cccs2)c(Br)c1.Cl
InChIKey: JHMUTDFXERRSKX-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 339.26, ALogP 3.55, HBA 3, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): OC(CN1CCN(c2ccccn2)CC1)Cn1c2ccccc2c2ccccc21
InChIKey: VXQCFYVSUXZUTE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.5, ALogP 3.37, HBA 5, HBD 1, PSA 44.53, QED 0.57
Compound (SMILES): CCN1CCc2c(sc(-n3cccc3)c2C(C)NC(=O)Nc2ccc(C(=O)OC)cc2)C1
InChIKey: LHPPYLHMMDGYTL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 452.58, ALogP 4.59, HBA 6, HBD 2, PSA 75.6, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)c1
InChIKey: MIPOWFJJQUUMTF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 284.23, ALogP 3.05, HBA 5, HBD 1, PSA 114.96, QED 0.59
Compound (SMILES): CC1CCCC(C)N1CCCNC(=O)c1ccc2nc(N3CCCCC3)sc2c1
InChIKey: HGWXXIZNTGIZDG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 414.62, ALogP 4.67, HBA 5, HBD 1, PSA 48.47, QED 0.7
Compound (SMILES): CCOc1ccc(Nc2oc(-c3ccco3)nc2C#N)cc1
InChIKey: KGZYPBULMXIVMH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.3, ALogP 3.95, HBA 6, HBD 1, PSA 84.22, QED 0.77
Compound (SMILES): Cc1nc(Nc2ccccc2)nc(O)c1CCC(C)C
InChIKey: JNZMJDBDSSBANH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 271.36, ALogP 3.82, HBA 4, HBD 2, PSA 58.04, QED 0.87
Compound (SMILES): COc1ccc2[nH]c(C)c(C(=O)CN3CCc4cc(OC)c(OC)cc4C3)c2c1
InChIKey: LBPHNNDFAFIZLC-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 394.47, ALogP 3.74, HBA 5, HBD 1, PSA 63.79, QED 0.65
Compound (SMILES): Cc1ccc(/C=C2/C(=O)ON=C2c2ccccc2)o1
InChIKey: VFAQKHZBOKAOSQ-UKTHLTGXSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 253.26, ALogP 2.93, HBA 4, HBD 0, PSA 51.8, QED 0.61
Compound (SMILES): Cc1cc(C(=O)NNC(S)=NC(C)c2ccccc2)c2ccccc2n1
InChIKey: CLSFCARTCOTXFJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.47, ALogP 3.82, HBA 3, HBD 3, PSA 66.38, QED 0.29
Compound (SMILES): Cc1cc(NC(=O)c2cc(-c3cccs3)on2)nn1Cc1ccc(Cl)cc1
InChIKey: YIDDHVXSPBHXFX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.88, ALogP 4.86, HBA 6, HBD 1, PSA 72.95, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIKey: CMIILYWAAZUYHR-SFTDATJTSA-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 528.65, ALogP 3.78, HBA 7, HBD 3, PSA 139.48, QED 0.36
Compound (SMILES): COc1cc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCCCC4)nn3)c2C)cc(OC)c1OC
InChIKey: JQZIGDORRMOSRH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 494.6, ALogP 3.87, HBA 9, HBD 1, PSA 103.63, QED 0.48
Compound (SMILES): Cc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)NC3CCCCC3)cc2)n1C
InChIKey: ZSSYJBRDDFHHID-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 391.54, ALogP 3.22, HBA 5, HBD 1, PSA 73.1, QED 0.85
Compound (SMILES): COc1ccc(CCC(=O)Nc2nc3ccccc3[nH]2)cc1
InChIKey: MXMKPEIKBPBHNL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 295.34, ALogP 3.14, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)NN2C(=O)c3ccc(S(=O)(=O)c4ccc(C(=O)O)cc4)cc3C2=O)cc1
InChIKey: BGXSEZOINLYVOH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 464.46, ALogP 2.47, HBA 6, HBD 2, PSA 137.92, QED 0.55
Compound (SMILES): COc1ccc(-c2cc(C(=O)Oc3ccccc3)c3cc(C)ccc3n2)cc1
InChIKey: NBVMUGFWRWVYHZ-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 369.42, ALogP 5.44, HBA 4, HBD 0, PSA 48.42, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)nc(NCCO)n2C.Cl
InChIKey: XNMUOBMMJULYGU-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 205.26, ALogP 1.29, HBA 4, HBD 2, PSA 50.08, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(-n3c(C(F)(F)F)nc4ccccc43)n(CCC#N)n2)cc1
InChIKey: RMFPYINSBAONBA-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 411.39, ALogP 4.83, HBA 6, HBD 0, PSA 68.66, QED 0.47
Compound (SMILES): CCCCN1C(=O)C2ON(c3ccccc3C)C(c3ccco3)C2C1=O
InChIKey: NSBQCEKMNRULSR-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 354.41, ALogP 3.23, HBA 5, HBD 0, PSA 62.99, QED 0.77
Compound (SMILES): CCOc1ccc(NC(=O)Cc2ccccc2)c([N+](=O)[O-])c1
InChIKey: UESDHVNMRUWDBM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.31, ALogP 3.17, HBA 4, HBD 1, PSA 81.47, QED 0.66
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NC(=O)CSC3=NCCS3)cc2)nc(OC)n1
InChIKey: MFWRKJAFIANMSM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 469.57, ALogP 2.07, HBA 10, HBD 2, PSA 131.87, QED 0.6
Compound (SMILES): O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)cc1)NCCc1ccccc1
InChIKey: BAUQXNVPSWIFPS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 448.5, ALogP 3.33, HBA 4, HBD 2, PSA 91.4, QED 0.5
Compound (SMILES): COc1ccc(OCc2ccc(C(=O)NN)cc2)cc1
InChIKey: BKIQVSFKISCYKD-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 272.3, ALogP 1.88, HBA 4, HBD 2, PSA 73.58, QED 0.49
Compound (SMILES): COC(=O)c1c(NC(=O)CN2CCCC(C)C2)c2c(C)cccc2n1C
InChIKey: UVTYSUYKKKESIK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 357.45, ALogP 2.94, HBA 5, HBD 1, PSA 63.57, QED 0.85
Compound (SMILES): CCc1nnc(NC(=O)C(CC)c2ccccc2)s1
InChIKey: QJZDLMFHXKMNHO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 275.38, ALogP 3.23, HBA 4, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIKey: NEBOCBHXEDWJRJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 483.23, ALogP 6.33, HBA 5, HBD 1, PSA 85.34, QED 0.34
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C
InChIKey: BFZHCUBIASXHPK-QJSKAATBSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 330.47, ALogP 3.69, HBA 3, HBD 1, PSA 54.37, QED 0.8
Compound (SMILES): Cc1ccccc1-c1nc2cc(Cl)ccc2o1
InChIKey: DNQYCDYGEVZKKU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 243.69, ALogP 4.46, HBA 2, HBD 0, PSA 26.03, QED 0.63
Compound (SMILES): CCCC/C=C/[C@H](c1ccccc1)[C@H](CO)Cc1ccc([N+](=O)[O-])cc1
InChIKey: IKTATBHNBVLPNA-JTAIHKRISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.46, ALogP 5.28, HBA 3, HBD 1, PSA 63.37, QED 0.27
Compound (SMILES): Cl.c1ccc2c(c1)nc(N1CCCCC1)c1ccccc12
InChIKey: FGHCLEQEYXTBLV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 262.36, ALogP 4.38, HBA 2, HBD 0, PSA 16.13, QED 0.61
Compound (SMILES): COc1ccc(-c2csc(N3C(=O)C4C5c6ccccc6C(c6ccccc65)C4C3=O)n2)cc1
InChIKey: DQOYCKHFHYPJAC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 464.55, ALogP 5.22, HBA 5, HBD 0, PSA 59.5, QED 0.39
Compound (SMILES): Cc1cccc(OC2(c3ccccc3)OC(=O)c3ccccc32)c1C
InChIKey: LXYDGVHSERPTOS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.38, ALogP 4.75, HBA 3, HBD 0, PSA 35.53, QED 0.65
Compound (SMILES): Cc1ccccc1NC(=O)CSc1ccc(-c2cccnc2)nn1
InChIKey: BUHYKZLWDVZHBR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.42, ALogP 3.58, HBA 5, HBD 1, PSA 67.77, QED 0.72
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2oc(SCC(=O)Nc3cc(C)on3)nc2c1
InChIKey: DYCZLLCUVWUNDQ-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 424.5, ALogP 2.89, HBA 8, HBD 1, PSA 118.54, QED 0.55
Compound (SMILES): CCOc1ccc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cc1[N+](=O)[O-]
InChIKey: OOOIRBWWVQJIKS-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 411.44, ALogP 4.56, HBA 6, HBD 2, PSA 110.57, QED 0.44
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Cl)C1CCCO1
InChIKey: QPWXDFSDAHQUJS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 260.12, ALogP 3.11, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): COc1ccc(CC(=N)NOC(=O)COc2ccccc2C)cc1
InChIKey: KVHBPRIKVFCREU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.37, ALogP 2.65, HBA 5, HBD 2, PSA 80.64, QED 0.48
Compound (SMILES): OCc1ccccc1N=C(S)Nc1cccnc1
InChIKey: SNGKQUWKIDUCSB-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 259.33, ALogP 2.6, HBA 3, HBD 3, PSA 57.51, QED 0.45
Compound (SMILES): CC(C)CCNC(=O)NC(=O)CSc1nnc(COc2ccccc2Cl)o1
InChIKey: PAEXXNLOFXPHKA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 412.9, ALogP 3.27, HBA 7, HBD 2, PSA 106.35, QED 0.61
Compound (SMILES): O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(Cc1ccco1)Cc1cccs1
InChIKey: RGGBYKUGIVGJOL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 446.55, ALogP 3.2, HBA 6, HBD 0, PSA 80.06, QED 0.56
Compound (SMILES): Cc1cc2cc(CNC(=O)C3CC3)ccc2n1C
InChIKey: MDYBDMINLUNLIA-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 242.32, ALogP 2.51, HBA 2, HBD 1, PSA 34.03, QED 0.88
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Cn1nc(C(F)(F)F)c2c1CCC2
InChIKey: UBNMRSYLEMXWFH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.76, ALogP 3.69, HBA 4, HBD 1, PSA 56.15, QED 0.89
Compound (SMILES): CCc1c(C)nc(Nc2nc(C)c3cc(OC)ccc3n2)nc1O
InChIKey: CTIWUSBXUNSJLU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.37, ALogP 3.06, HBA 7, HBD 2, PSA 93.05, QED 0.76
Compound (SMILES): Oc1ccc(N2CCN(Cc3c(-c4ccccc4)nc4ccccn34)CC2)cc1
InChIKey: FQOHQWBNIQUQCJ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.48, ALogP 4.03, HBA 5, HBD 1, PSA 44.01, QED 0.58
Compound (SMILES): COc1ccc(OC)c(NC(=O)C(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIKey: QBTVZZLUGKEYOR-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 401.46, ALogP 2.01, HBA 5, HBD 3, PSA 105.76, QED 0.53
Compound (SMILES): Cc1noc(C)c1CSc1nnc(-c2ccccc2)n1Cc1ccco1
InChIKey: XEVWYTOKVJVRIY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.45, ALogP 4.48, HBA 7, HBD 0, PSA 69.88, QED 0.47
Compound (SMILES): O=[N+]([O-])c1cc(F)c(N2CCCC2)cc1N1CCNCC1
InChIKey: VIIKTWJXHOLHTB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 294.33, ALogP 1.74, HBA 5, HBD 1, PSA 61.65, QED 0.68
Compound (SMILES): C#CC[N+]1(C)C2CCC1CC(O)C2.[Br-]
InChIKey: AWTFCGVADXGJME-UHFFFAOYSA-M
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 180.27, ALogP 0.75, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): Fc1ccc(-n2cc(-c3ccccc3)c3c(N4CCOCC4)ncnc32)cc1
InChIKey: CYXUKQKLLFEEKZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.42, ALogP 4.06, HBA 5, HBD 0, PSA 43.18, QED 0.54
Compound (SMILES): CN(C)N=C(S)Nc1cccc(C(F)(F)F)c1
InChIKey: OJYFWMRPMRXROS-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 263.29, ALogP 2.88, HBA 2, HBD 2, PSA 27.63, QED 0.37
Compound (SMILES): Cc1cc(-n2c(/C=C/c3cccs3)nc3ccccc3c2=O)ccc1Br
InChIKey: ZCBLKAIFPWUUET-PKNBQFBNSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 423.34, ALogP 5.69, HBA 4, HBD 0, PSA 34.89, QED 0.42
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(=O)(=O)N3CC(c4ccccc4)CC3=O)c2)no1
InChIKey: BMNKUXTUJLSGSR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 425.47, ALogP 2.94, HBA 6, HBD 1, PSA 109.58, QED 0.67
Compound (SMILES): CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1ccc(C)c(O)c1C(=O)[O-])C1O[C@](CC)(C2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C.[Na+]
InChIKey: RDHDUYAKDYQPEW-SUNJJJOWSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 590.8, ALogP 5.84, HBA 7, HBD 4, PSA 133.52, QED 0.23
Compound (SMILES): Cc1n[nH]c(SCC(=O)NC(C)c2ccccc2)c1[N+](=O)[O-]
InChIKey: KNEBWLGOFPXWFZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 320.37, ALogP 2.6, HBA 5, HBD 2, PSA 100.92, QED 0.48
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)NCCc3ccccc3)cc2CC1C
InChIKey: PQCSYWBZLUVZSY-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 358.46, ALogP 2.51, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): OCC(Cc1ccccc1)Nc1c2ccccc2nc2ccccc12
InChIKey: YQERUHCZCMOPQN-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 328.42, ALogP 4.4, HBA 3, HBD 2, PSA 45.15, QED 0.53
Compound (SMILES): Cc1csc(NC(=O)C2CCN(C(=O)CSc3nnc(C)n3Cc3ccccc3)CC2)n1
InChIKey: SRMXGRGMODOXOV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 470.62, ALogP 3.37, HBA 8, HBD 1, PSA 93.01, QED 0.53