lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O)NCc1ccco1
InChIKey: DFHIGASMOHJDDT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 412.45, ALogP 3.31, HBA 6, HBD 1, PSA 82.06, QED 0.46
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc(Cl)cc1)c1cccs1
InChIKey: LKKBVSJYDIXTLM-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 = 22216.3 nM (pChEMBL 4.650000095367432)
Descriptors: MW 316.79, ALogP 2.02, HBA 4, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): N#Cc1ccc(NC(=S)NCCN2CCOCC2)cc1
InChIKey: MAEZIBFCVVAHKE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.39, ALogP 1.18, HBA 4, HBD 2, PSA 60.32, QED 0.81
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)nc(CO)n2Cc1ccccc1
InChIKey: AIFMIOUEZIFEAH-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 283.29, ALogP 2.49, HBA 5, HBD 1, PSA 81.19, QED 0.59
Compound (SMILES): CCOCCCNC(=O)c1cc(C)nn1-c1ccccc1
InChIKey: MAQJFSNRDVDJRR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.36, ALogP 2.34, HBA 4, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(CS(=O)(=O)c3ccc(OC)cc3)o2)CC1
InChIKey: SKDIHELQBQLBBB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 436.49, ALogP 2.18, HBA 7, HBD 0, PSA 106.36, QED 0.68
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccccc2)N3)sc(C)c1C
InChIKey: IOTFPBCQYBBANL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 492.52, ALogP 5.65, HBA 7, HBD 2, PSA 85.25, QED 0.45
Compound (SMILES): CCOC(=O)c1sc(-c2ccc(Cl)cc2Cl)nc1O
InChIKey: REQSKIDVCSYJER-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 318.18, ALogP 4, HBA 5, HBD 1, PSA 59.42, QED 0.87
Compound (SMILES): O=C(c1ccco1)N1CCN(c2cc(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]2)CC1
InChIKey: UCOJLDZBOPQYGH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 400.82, ALogP 1.73, HBA 6, HBD 1, PSA 91.55, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N(C1=NCCC1)c1ccc(OC(F)F)cc1
InChIKey: VGATYNHZYFWLAA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.79, ALogP 5.17, HBA 3, HBD 1, PSA 53.93, QED 0.8
Compound (SMILES): Cc1cc(C)cc(-n2cccc2/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)c1
InChIKey: XRRODVCIARZPEN-YERBQUFUSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.51, ALogP 2.72, HBA 7, HBD 1, PSA 107.95, QED 0.59
Compound (SMILES): C=CCNC(=O)c1sc(=S)n(-c2ccc(C(=O)OCC)cc2)c1N
InChIKey: JYRQMEQPGQBKAJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.46, ALogP 2.94, HBA 7, HBD 2, PSA 86.35, QED 0.47
Compound (SMILES): O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc12)N1CCc2ccccc2C1
InChIKey: DCXWQTHLZYFPTJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.46, ALogP 3.64, HBA 4, HBD 0, PSA 55.2, QED 0.53
Compound (SMILES): Cc1cccc(-c2nc3c(c(=O)c4ccccc4n3C)c(=O)n2-c2ccccc2)c1
InChIKey: JRJOZTHQEMCCLC-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.45, ALogP 4.21, HBA 5, HBD 0, PSA 56.89, QED 0.42
Compound (SMILES): O=C(O)c1ccc(CSc2ncnc3c2cnn3Cc2ccccc2)cc1
InChIKey: MLVCHXCLGWMRSV-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 376.44, ALogP 3.87, HBA 6, HBD 1, PSA 80.9, QED 0.41
Compound (SMILES): COCCNC(=O)c1ccc2c(=O)n(CCOC)c(=O)[nH]c2c1
InChIKey: IKIPZKCWJOOJOA-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 321.33, ALogP -0.29, HBA 6, HBD 2, PSA 102.42, QED 0.68
Compound (SMILES): COc1cccc(C(C)N(C)Cc2nc(COc3ccccc3)no2)c1
InChIKey: QUOORPSYVWKNFB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.42, ALogP 3.85, HBA 6, HBD 0, PSA 60.62, QED 0.61
Compound (SMILES): [O-][n+]1cccc(C(O)c2ccccc2)c1
InChIKey: MPRKOTAWRBGXBQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 201.22, ALogP 1.4, HBA 2, HBD 1, PSA 47.17, QED 0.59
Compound (SMILES): O=C(CCN1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1
InChIKey: IELISHYYIJUUCX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 328.84, ALogP 3.74, HBA 3, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): Cc1ccccc1C(=O)NC(CC(C)C)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIKey: MMKAKBNPBFGMOA-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 387.41, ALogP 3.83, HBA 4, HBD 2, PSA 101.34, QED 0.56
Compound (SMILES): CCOC(=O)c1ccc(NC(S)=Nc2ccccc2)cc1
InChIKey: FUBMAKIAKSVODK-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 300.38, ALogP 3.89, HBA 3, HBD 2, PSA 50.69, QED 0.39
Compound (SMILES): COC(CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)OC
InChIKey: QSBWYPLQTKFIJI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.47, ALogP 0.37, HBA 6, HBD 1, PSA 102.01, QED 0.66
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)NC(=O)NCc1ccco1
InChIKey: UDKZVWWTKMJHDP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.37, ALogP 2.27, HBA 5, HBD 3, PSA 100.02, QED 0.62
Compound (SMILES): COc1ccc2c(c1)nc(SCC(=O)C(C)(C)C)n2C
InChIKey: VGIUEAVXLPQMSX-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 292.4, ALogP 3.29, HBA 5, HBD 0, PSA 44.12, QED 0.81
Compound (SMILES): CCOC(=O)c1cnc(SC)nc1Nc1cccc2ccccc12
InChIKey: IZDXRQNVMZOKMJ-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 339.42, ALogP 4.27, HBA 6, HBD 1, PSA 64.11, QED 0.43
Compound (SMILES): CCNC(=O)NS(=O)(=O)c1cnccc1Nc1cccc(Cl)c1
InChIKey: YBJOYWAMFILUAI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 354.82, ALogP 2.49, HBA 5, HBD 3, PSA 100.19, QED 0.77
Compound (SMILES): Cc1ccc(OCc2cc(C(=O)N3CCN(CC(=O)NC(C)C)CC3)no2)cn1
InChIKey: VYNJBILYCJQZKY-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 401.47, ALogP 1.24, HBA 7, HBD 1, PSA 100.8, QED 0.74
Compound (SMILES): Cc1cc(Cl)ccc1N1C(=O)CC(SCCC(=O)O)C1=O
InChIKey: ZUUHSRDHLDHLNT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.79, ALogP 2.49, HBA 4, HBD 1, PSA 74.68, QED 0.84
Compound (SMILES): Cc1cccc(C(=O)NC2CCCc3ccccc32)c1
InChIKey: PLYAJGPOKOBMCN-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 265.36, ALogP 3.8, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): Cc1nn(CC(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)cc1Br
InChIKey: ACNRMUJBGJXYSR-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 529.4, ALogP 0.01, HBA 11, HBD 2, PSA 148.13, QED 0.37
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3Br)o2)c1C
InChIKey: HJWJUHSIJAFTIB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.32, ALogP 4.85, HBA 5, HBD 1, PSA 68.02, QED 0.6
Compound (SMILES): O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)Nc1ccc(CCO)cc1
InChIKey: WHLOTCBACYURCN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.45, ALogP 4.01, HBA 5, HBD 2, PSA 88.77, QED 0.45
Compound (SMILES): Cc1nc2oc3ccccc3c(=O)c2c(=O)n1-c1ccccc1
InChIKey: MZFLINSGPLPSMW-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 304.31, ALogP 2.8, HBA 5, HBD 0, PSA 65.1, QED 0.51
Compound (SMILES): C=CCn1c(N)c(C(=O)OCCC)c2nc3ccccc3nc21
InChIKey: BYXJBDXQEXTHAL-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 310.36, ALogP 2.92, HBA 6, HBD 1, PSA 83.03, QED 0.58
Compound (SMILES): Cc1cc(C)c2c(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(=O)oc2c1
InChIKey: VYIPKKJRXQUZKZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 406.48, ALogP 3.46, HBA 6, HBD 0, PSA 55.15, QED 0.62
Compound (SMILES): NC(=O)COC(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: HJHZJHZNMAINBH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 271.27, ALogP 2.12, HBA 4, HBD 1, PSA 78.62, QED 0.84
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)Nc4cccc(Cl)c4)CC3)cc2CC1C
InChIKey: KCYDMUMPHPNVRI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 476, ALogP 3.68, HBA 4, HBD 1, PSA 86.79, QED 0.73
Compound (SMILES): O=C(c1[nH]ncc1-c1ccccc1)C1CO1
InChIKey: PLRHAFUEBURSIK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 214.22, ALogP 1.66, HBA 3, HBD 1, PSA 58.28, QED 0.62
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1nc(-c2cc(F)ccc2F)cs1
InChIKey: LPCIEAWTMGHHIT-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 397.41, ALogP 5.3, HBA 5, HBD 1, PSA 68.02, QED 0.51
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C(/CC)Nc2ccc3c(c2)CCC3)C1=O
InChIKey: GQBWTQVUMSIWCY-WUKNDPDISA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.44, ALogP 3.13, HBA 4, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): CC(NS(C)(=O)=O)C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: YKXKBSHDWBQMRC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 397.54, ALogP 2.69, HBA 5, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): O=C(Nc1ccccc1C(=O)N1CCCC1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: LEYHSXNQCGYETJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y2: cell-based high-throughput dose response assay for agonists of NPY-Y1. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 = 18569 nM (pChEMBL 4.730000019073486)
Descriptors: MW 373.8, ALogP 3.74, HBA 4, HBD 1, PSA 92.55, QED 0.65
Compound (SMILES): O=C1N(Nc2ccccc2)C(c2ccc(Br)cc2)C12CCCC2
InChIKey: KPHMGMVKIODVRX-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 371.28, ALogP 4.92, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)C(C)N(C(=O)c1ccc(Br)o1)CC2
InChIKey: ADNJEBVHGYYVSD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 380.24, ALogP 3.82, HBA 4, HBD 0, PSA 51.91, QED 0.81
Compound (SMILES): Cc1ccccc1N=C(S)NCc1ccccc1
InChIKey: GUAXLFYUHSDZEJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 256.37, ALogP 3.7, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)N2CCN(c3ccccn3)CC2)c1
InChIKey: FTMMZBJULUAVOF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 447.63, ALogP 2.94, HBA 5, HBD 1, PSA 68.78, QED 0.68
Compound (SMILES): CC(C)(C)N(CC#CCC(O)(c1ccccc1)C1CCCC1)CCO
InChIKey: VZTIQIZAOFOTOF-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 343.51, ALogP 3.55, HBA 3, HBD 2, PSA 43.7, QED 0.78
Compound (SMILES): CC(Oc1ccccc1)C(=O)Nc1cccnc1
InChIKey: QRNOGFVQLVSQRY-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 242.28, ALogP 2.49, HBA 3, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): CCCCC(C(=O)OCC(=O)c1ccc(OC)cc1)N1C(=O)c2ccccc2C1=O
InChIKey: KLLIJPYXPSRAHH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 409.44, ALogP 3.28, HBA 6, HBD 0, PSA 89.98, QED 0.36
Compound (SMILES): Cc1n[nH]c(C)c1N1C(=O)c2cccc3cc(Br)cc(c23)C1=O
InChIKey: LCHBAPXPPLYZSE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 370.21, ALogP 3.74, HBA 3, HBD 1, PSA 66.06, QED 0.66
Compound (SMILES): Cc1c(Cl)c([N+](=O)[O-])nn1Cc1ccc(C(=O)NN)o1
InChIKey: NMSMZZIZECOXGN-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 299.67, ALogP 1, HBA 7, HBD 2, PSA 129.22, QED 0.37
Compound (SMILES): Cc1sc2nc(C(C)Sc3n[nH]c(N)n3)nc(O)c2c1C
InChIKey: NVYIVPJVLANXME-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 322.42, ALogP 2.57, HBA 8, HBD 3, PSA 113.6, QED 0.63
Compound (SMILES): CCN(CC)c1cc(NCCO)c([N+](=O)[O-])c2nonc12
InChIKey: GPEPAOLXUJPKPQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.3, ALogP 1.38, HBA 8, HBD 2, PSA 117.56, QED 0.58
Compound (SMILES): CCCn1c(N2CCN(Cc3ccc(Cl)cc3)CC2)nc2ccccc21.Cl
InChIKey: SURIFFUMRJWBCA-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 368.91, ALogP 4.42, HBA 4, HBD 0, PSA 24.3, QED 0.67
Compound (SMILES): Cc1ccnc(SCCn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)n1
InChIKey: VNBWNUCDUOJCPU-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 397.26, ALogP 1.08, HBA 8, HBD 1, PSA 98.46, QED 0.4
Compound (SMILES): COc1ccccc1C(=O)/N=C(\N)Nc1nc2ccccc2o1
InChIKey: KVFQQUDPUDVEJP-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 310.31, ALogP 2.4, HBA 4, HBD 2, PSA 102.74, QED 0.57
Compound (SMILES): Cc1nc(C)c(C(=O)NCCC(c2ccccc2)c2ccccc2)o1
InChIKey: OJYFAWOHUCLVBV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 334.42, ALogP 4.24, HBA 3, HBD 1, PSA 55.13, QED 0.73
Compound (SMILES): CCN1CCCc2cc(CN(CCN3CCOCC3)C(S)=Nc3cccc(C)c3)ccc21
InChIKey: RRENLRDKBVITHW-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 452.67, ALogP 4.52, HBA 4, HBD 1, PSA 31.31, QED 0.38
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)c(Cl)c2)nc1SCCN1CCOCC1
InChIKey: SWAFLVAVWKJLND-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 462.32, ALogP 5.37, HBA 5, HBD 0, PSA 49.15, QED 0.56
Compound (SMILES): COc1ccc(C)cc1NC(=O)C(=O)NNC(=O)COc1ccc(Cl)cc1
InChIKey: MJAYKSVSWMXNOV-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 14763 nM (pChEMBL 4.829999923706055)
Descriptors: MW 391.81, ALogP 1.82, HBA 5, HBD 3, PSA 105.76, QED 0.53
Compound (SMILES): CC(Sc1nnc2ccccn12)C(=O)Nc1ccc(Cl)cn1
InChIKey: WKOKCSYVTIAOEA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 333.8, ALogP 2.9, HBA 6, HBD 1, PSA 72.18, QED 0.74
Compound (SMILES): Cc1ccc(CN2CCN(Cc3nc4c(s3)CCCC4)CC2CCO)cc1
InChIKey: HWOUBIQXUGGAOM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.58, ALogP 3.4, HBA 5, HBD 1, PSA 39.6, QED 0.83
Compound (SMILES): CC(=O)N1CCC(=NNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIKey: BNUSEXGFSLACQH-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 340.36, ALogP 0.87, HBA 6, HBD 1, PSA 121.98, QED 0.64
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSC1=NCCS1
InChIKey: VPIHDWALZGEBIF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 292.43, ALogP 2.8, HBA 4, HBD 0, PSA 32.67, QED 0.84
Compound (SMILES): O=C(Cn1cnc2ccccc21)N1CCc2ccccc21
InChIKey: PVTBOIBGOJNWJJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 277.33, ALogP 2.63, HBA 3, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2cccs2)C3=N1
InChIKey: WWNYVOGBHZXFBF-BIUIGEDTSA-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 509.54, ALogP 1.9, HBA 10, HBD 0, PSA 114.81, QED 0.45
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Nc1ccc(Br)cn1
InChIKey: KCIQJNQNZPMFAT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: IC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 356.61, ALogP 4.15, HBA 3, HBD 2, PSA 63.25, QED 0.87
Compound (SMILES): COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)C2c2ccc(OC)cc2)c1C
InChIKey: UBUINVOZDRIFFQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 455.51, ALogP 2.57, HBA 7, HBD 2, PSA 112.17, QED 0.46
Compound (SMILES): O=C(CCc1nnc(CCCCc2ccccc2)o1)NC1CCCC1
InChIKey: KSDZKABQMQRGIR-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 341.46, ALogP 3.63, HBA 4, HBD 1, PSA 68.02, QED 0.71
Compound (SMILES): COc1cc(C(=O)Oc2c(CN3CCOCC3)cc(Cl)c3cccnc23)cc(OC)c1OC
InChIKey: UAASMTARGUGDSH-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 472.93, ALogP 3.97, HBA 8, HBD 0, PSA 79.35, QED 0.38
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIKey: BSZMODWZYAUZRA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.37, ALogP 2, HBA 5, HBD 1, PSA 109.62, QED 0.63
Compound (SMILES): O=C(CCCCCN=C(S)Nc1ccccc1)C[N+](=O)[O-]
InChIKey: XLDSFPUNZVDWQS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 309.39, ALogP 2.79, HBA 4, HBD 2, PSA 84.6, QED 0.18
Compound (SMILES): COC(=O)C1C2C=CC3(CN(c4cccc(C)c4)C(=O)C13)O2
InChIKey: QRJQZLHDZVUXJT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.33, ALogP 1.45, HBA 4, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): CCc1ccc(C(=O)NNc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DNETXORZKQNHRO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.39, ALogP 1.65, HBA 4, HBD 3, PSA 101.29, QED 0.73
Compound (SMILES): COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCc2ccc(F)cc2)c2ccc(C)o2)c(OC)c1
InChIKey: AUOMNDSRFCWOBQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 567.6, ALogP 3.59, HBA 9, HBD 3, PSA 163.01, QED 0.26
Compound (SMILES): N#CCCn1cc(C(=O)Nc2ccccc2Br)c(-c2cccs2)n1
InChIKey: RQYCLRNUSJUGKX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 401.29, ALogP 4.54, HBA 5, HBD 1, PSA 70.71, QED 0.68
Compound (SMILES): CCOc1ccc(CCNC(=O)Cn2c(=O)oc3ccccc32)cc1OCC
InChIKey: GNVZDOKDDYKARO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.43, ALogP 2.75, HBA 6, HBD 1, PSA 82.7, QED 0.61
Compound (SMILES): O=C(Cn1c(=O)n2ncnc2c2c3c(sc21)CCCC3)c1ccccc1
InChIKey: ZCFGKXBRAYTGAM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.43, ALogP 2.87, HBA 7, HBD 0, PSA 69.26, QED 0.52
Compound (SMILES): Cc1cccc2sc(NS(=O)(=O)c3ccccc3)nc12
InChIKey: OFBPEIPCOXJGEZ-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 304.4, ALogP 3.41, HBA 4, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): CCC(C(=O)NNC(=O)c1cnccn1)c1ccccc1
InChIKey: WJYYBRXJVZOVQC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 284.32, ALogP 1.43, HBA 4, HBD 2, PSA 83.98, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)NNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIKey: APWRYMPPVNTYGB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.57, ALogP 1.71, HBA 5, HBD 2, PSA 112.65, QED 0.65
Compound (SMILES): CCOCCCN=C(S)Nc1cc(OCC)c(NC(=O)c2ccco2)cc1OCC
InChIKey: RONXNLWCYNOGRS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 435.55, ALogP 4.45, HBA 6, HBD 3, PSA 94.32, QED 0.2
Compound (SMILES): CCOc1ccccc1N1CCN(C(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: VKOGOVJXOGKGCJ-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 427.61, ALogP 3.82, HBA 4, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(C(=O)c2c[nH]c(C(=O)NCc3cccnc3)c2)cc1
InChIKey: HHPWMTXSUJRLJS-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 361.45, ALogP 3.87, HBA 3, HBD 2, PSA 74.85, QED 0.68
Compound (SMILES): C[C@H](C(=O)C=[N+]=[N-])N1C(=O)c2ccccc2C1=O
InChIKey: SZOWTJZPCHLEFJ-SSDOTTSWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 243.22, ALogP 0.54, HBA 3, HBD 0, PSA 90.85, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)N(c1ccccn1)C1CCCCC1
InChIKey: IWEYTCCBFHSREP-BUHFOSPRSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Assay on TRPM8 Modulators: A test comparable with that previously described in the literature by Behrendt H. J. et al., Br. J. Pharmacol. 141, 2004, 737-745, is carried out. The agonisation or antagonisation of the receptor can be quantified by means of a Ca2+-sensitive dye (e.g. FURA, Fluo-4, etc.). Agonists on their own bring about an increase in the Ca2+-signal; antagonists in the presence of, for example, menthol bring about a reduction in the Ca2+-signal (in each case detected by means of the Fluo-4 dye, which due to the Ca2+ has other fluorescent properties).To begin with, in a manner known per se, in cell culture flasks a fresh culture of transformed HEK cells is prepared. The HEK293-TRPM8 test cells are removed using trypsin from the cell culture flasks and 40 000 cells/well are sown with 100 μl medium in 96-well plates (Greiner #655948 Poly-D-lysine coated). In order to induce the TRPM8 receptor the growth medium tetracycline is mixed in (DMEM/HG, 10% FCS tetracycline-free, 4 mM L-glutamine, 15 μg/ml blasticidin, 100 μg/ml hygromycin B, 1 μg/ml tetracycline). The next day the cells are charged with Fluo-4Am dye and the test is performed. The procedure is as follows:    Addition of 100 μl/well of dye solution Ca-4 Kit (RB 141, Molecular Devices) per 100 μl of medium (DMEM/HG, 10% FCS tetracycline-free, 4 mM L-glutamine, 15 μg/ml blasticidin, 100 μg/ml hygromycin B, 1 μg/ml tetracycline).    Incubation in the incubator for 30 minutes/37° C./5% CO2, 30 minutes/RT.    Preparation of the test substances (different concentrations in 200 μl HBSS buffer), and of positive controls (different concentrations of menthol or icilin or ionomycin in 200 μl HBSS buffer) and negative controls (just 200 μl of HBSS buffer).    Addition of the test substances in quantities of 50 μl/well and measurement of the change in fluorescence (e.g. in the FLIPR assay device, Molecular Devices or NovoStar, BMG) at 485 nm excitation, 520 nm emission, and evaluation of the effective strength of the various substances/concentrations and determination of the EC50 values.The test substances are used in triplicate in concentrations of between 0.1 and 200 μm in the assay. Normally the compounds are kept ready in DMSO solutions and diluted for the assay to a maximum DMSO concentration of 2%.
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 340.85, ALogP 5.11, HBA 2, HBD 0, PSA 33.2, QED 0.72
Compound (SMILES): COc1ccc(C(C)=O)cc1COC(=O)c1ccc2c(c1)OCO2
InChIKey: VPIWKSYRFNDXLP-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 328.32, ALogP 2.98, HBA 6, HBD 0, PSA 71.06, QED 0.62