lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCN2CCOCC2)Cc2ccc(OC)c(OC)c2)cc1
InChIKey: LQDRDRPBNJRSBA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 464.58, ALogP 2.63, HBA 7, HBD 0, PSA 77.54, QED 0.51
Compound (SMILES): CCN(CC)C(=O)/C(=C/c1cn(S(=O)(=O)N(C)C)c2ccccc12)NC(=O)c1ccc(OC)cc1
InChIKey: NRYJOIOGISNNLN-JWGURIENSA-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 498.61, ALogP 2.94, HBA 6, HBD 1, PSA 100.95, QED 0.46
Compound (SMILES): Cc1ccc(CC(=O)Nc2cc(C)ccn2)cc1
InChIKey: NYCKWDHUTVXDKA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 240.31, ALogP 2.88, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): Cc1cnn(C(=O)c2ccccc2Br)c1
InChIKey: LWHIRJSEXMPMID-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 265.11, ALogP 2.64, HBA 3, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): O=S(=O)(c1ccc(-c2csc(-c3cccnc3)n2)cc1)N1CCCC1
InChIKey: LNGCCBILHXCZLI-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 371.49, ALogP 3.66, HBA 5, HBD 0, PSA 63.16, QED 0.7
Compound (SMILES): O=C1CCCN2N=C(SCC(=O)Nc3cccc(Cl)c3)SC2=N1
InChIKey: JXQQFRYHUCJKGN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.87, ALogP 3.01, HBA 6, HBD 1, PSA 74.13, QED 0.89
Compound (SMILES): O=C(Nc1nc2ccccc2c(=O)s1)c1ccco1
InChIKey: KUIPIRLJFOPQTA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 272.29, ALogP 2.5, HBA 5, HBD 1, PSA 72.2, QED 0.78
Compound (SMILES): CSc1c(-c2ccccc2)nc2ccc(Cl)cc2c1C(=O)O
InChIKey: LFNWENISFRVEBE-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 329.81, ALogP 4.98, HBA 3, HBD 1, PSA 50.19, QED 0.69
Compound (SMILES): Cc1ccc(C(O)(CNCc2ccccc2)c2ccccc2)cc1
InChIKey: YLQPEUXBTQONJV-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 317.43, ALogP 4.02, HBA 2, HBD 2, PSA 32.26, QED 0.72
Compound (SMILES): CC(/C=C1\SC(=S)N(CCC(=O)Nc2nc(C)cs2)C1=O)=C\c1ccccc1
InChIKey: YKFHHFLMIQNQAY-VKDWSQHSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 429.59, ALogP 4.63, HBA 6, HBD 1, PSA 62.3, QED 0.54
Compound (SMILES): CC(C)c1nc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc2n1
InChIKey: RKHXGLNUAKQDOO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 422.55, ALogP 4.32, HBA 6, HBD 1, PSA 67.35, QED 0.47
Compound (SMILES): CCOCCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIKey: WZCBIKVKSJSVTE-AWEZNQCLSA-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 308.38, ALogP 1.5, HBA 4, HBD 2, PSA 76.66, QED 0.54
Compound (SMILES): COCCSc1nnc(NC(=O)Cc2ccc(OC)cc2)s1
InChIKey: KGPNDPFKXPEBEJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.44, ALogP 2.47, HBA 7, HBD 1, PSA 73.34, QED 0.45
Compound (SMILES): CCOC(=O)CSC1=C(C#N)C(c2ccc(C)o2)CC(=O)N1
InChIKey: DVSIXBQUPHVGMB-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 320.37, ALogP 2.22, HBA 6, HBD 1, PSA 92.33, QED 0.84
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(c1ccc(Cl)cc1Cl)N1CCCCC1
InChIKey: BYHAVONFGOLHBH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.34, ALogP 5.78, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): Cc1cc(C)n(CC(=O)NC2CCCc3c2cnn3-c2ccc(C)c(C)c2)n1
InChIKey: UXMBDCCKVYUUQS-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 377.49, ALogP 3.5, HBA 5, HBD 1, PSA 64.74, QED 0.76
Compound (SMILES): Cc1cccc(NCC(O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: BXPAYNJGTUGNOO-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 343.39, ALogP 0.22, HBA 8, HBD 2, PSA 94.08, QED 0.69
Compound (SMILES): COc1ccc(/C=C2/Sc3ccc(C(=O)NCCN4CCCCCC4)cc3NC2=O)cc1
InChIKey: MNXKPCMBSHLSPT-XQNSMLJCSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 451.59, ALogP 4.39, HBA 5, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): Cc1nn(-c2ccccc2)nc1C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: CXWZGSGRBSOOPV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.35, ALogP 2.6, HBA 6, HBD 1, PSA 78.27, QED 0.8
Compound (SMILES): Cc1nc2cc(NC(=O)c3cccc(S(C)(=O)=O)c3)ccc2o1
InChIKey: RCULWRDUZLBFAG-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 330.37, ALogP 2.79, HBA 5, HBD 1, PSA 89.27, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2N2CCCC2)cc1
InChIKey: ASJLRULUJVZGMJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 280.37, ALogP 3.85, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): c1ccc2c(c1)CCN(Cc1nnnn1Cc1ccc3c(c1)OCO3)C2
InChIKey: ORIHVQRBRKNOKK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.39, ALogP 2.01, HBA 7, HBD 0, PSA 65.3, QED 0.72
Compound (SMILES): Cc1n[nH]c2c1C(c1ccc(F)cc1)C(C#N)=C(N)O2
InChIKey: MIQATMAUOFDNCO-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 270.27, ALogP 2.08, HBA 4, HBD 2, PSA 87.72, QED 0.83
Compound (SMILES): COc1ccc(C2NC(=O)CS2)cc1OC
InChIKey: DKHGYGOTSRVLMZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 239.3, ALogP 1.57, HBA 4, HBD 1, PSA 47.56, QED 0.87
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nnnn2C)cc1OC
InChIKey: MQBTZMKOABJUCS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 444.54, ALogP 2.76, HBA 10, HBD 0, PSA 94.73, QED 0.52
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OC2CCOC2=O)c1C
InChIKey: ATZFISLNEXFWKG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 265.26, ALogP 1.31, HBA 5, HBD 1, PSA 85.46, QED 0.66
Compound (SMILES): CCN1C(=O)C2(C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21
InChIKey: XPGMWLDIOGQWAO-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 473.53, ALogP 3.48, HBA 6, HBD 1, PSA 94.3, QED 0.53
Compound (SMILES): COc1cc(Br)cc2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c(=O)oc12
InChIKey: OWZUCQMDVLKNQY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 461.27, ALogP 2.76, HBA 6, HBD 0, PSA 93.2, QED 0.56
Compound (SMILES): COc1nc(-c2cccs2)cc(-c2ccc(C)cc2)c1C#N
InChIKey: XTHDDXXWPFNIMJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.39, ALogP 4.67, HBA 4, HBD 0, PSA 45.91, QED 0.71
Compound (SMILES): CCOc1ccccc1NC(=O)CN1CCC(C(=O)c2ccc(OC)cc2)CC1
InChIKey: DRCRZJGVDIAXRC-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 396.49, ALogP 3.63, HBA 5, HBD 1, PSA 67.87, QED 0.69
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1
InChIKey: FWOCAZRCMAWTRL-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 423.43, ALogP 5.6, HBA 6, HBD 1, PSA 98.23, QED 0.37
Compound (SMILES): COc1cc(C(=O)N2CCC(c3nc(-c4cccnc4)no3)CC2)cc(OC)c1OC
InChIKey: UJROFEJFSPVUBJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 424.46, ALogP 3.18, HBA 8, HBD 0, PSA 99.81, QED 0.59
Compound (SMILES): COC(=O)c1nnn(CC(=O)NC(=O)Nc2ccccc2)c1C(=O)OC
InChIKey: JMRIYJLBUKQIEN-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 361.31, ALogP 0.2, HBA 9, HBD 2, PSA 141.51, QED 0.72
Compound (SMILES): COC(=O)c1cc(NC(=O)c2cc(C(C)(C)C)nn2Cc2ccc(F)cc2)ccc1N1CCOCC1
InChIKey: IAOJTCOWDUQPLG-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 494.57, ALogP 4.24, HBA 7, HBD 1, PSA 85.69, QED 0.52
Compound (SMILES): COc1ccc(CN(C)CC2CCCN(CCc3ccc(F)cc3)C2)c(OC)c1OC
InChIKey: RXAMPQMIJXZLCC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 430.56, ALogP 4.24, HBA 5, HBD 0, PSA 34.17, QED 0.56
Compound (SMILES): N#C/C(=C\c1ccc(OC(=O)c2ccccn2)cc1)C(N)=O
InChIKey: VPLDARKGWVVURE-FMIVXFBMSA-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 293.28, ALogP 1.69, HBA 5, HBD 1, PSA 106.07, QED 0.4
Compound (SMILES): COc1cccc(NC(=O)NNC(=O)COc2ccc3ccccc3c2)c1
InChIKey: YOMMRMQTVLOTOB-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 365.39, ALogP 3.08, HBA 4, HBD 3, PSA 88.69, QED 0.61
Compound (SMILES): COc1oc(-c2ccccc2C)nc1C(F)(F)F
InChIKey: KDZXOONKTLBZRY-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 257.21, ALogP 3.68, HBA 3, HBD 0, PSA 35.26, QED 0.82
Compound (SMILES): O=C(CN1CCc2cc3c(cc2C1)OCCCO3)Nc1cccc(Br)c1
InChIKey: LGEVSBVTJAFGCH-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 417.3, ALogP 3.61, HBA 4, HBD 1, PSA 50.8, QED 0.83
Compound (SMILES): COc1ccc(NC(=S)N(CCO)Cc2cc3c(C)cc(C)cc3nc2O)cc1
InChIKey: XSWBWNFIBGDHBC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.53, ALogP 3.76, HBA 5, HBD 3, PSA 77.85, QED 0.53
Compound (SMILES): CC(C(O)c1ccccc1)N(C)CCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: MGXSHFGBKOWNLN-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 371.44, ALogP 0.49, HBA 8, HBD 1, PSA 85.29, QED 0.68
Compound (SMILES): COc1cccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1
InChIKey: UASKORIQULDNPC-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 407.47, ALogP 1.78, HBA 5, HBD 1, PSA 78.95, QED 0.79
Compound (SMILES): Cc1cccc(C2c3[nH]c4ccccc4c3CCN2Cc2cccn2-c2ncccn2)c1
InChIKey: PPJBNMOOWHPFMP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 419.53, ALogP 5.2, HBA 4, HBD 1, PSA 49.74, QED 0.44
Compound (SMILES): O=[N+]([O-])c1cc2c(c(CSc3nnc(Nc4ccccc4)s3)c1)OCOC2
InChIKey: UNQVYSGXNVSJPA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.46, ALogP 4.35, HBA 9, HBD 1, PSA 99.41, QED 0.37
Compound (SMILES): S=C(NCCCN1CCOCC1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: CEGPLYZCVFIDPM-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 395.53, ALogP 3.24, HBA 4, HBD 3, PSA 65.21, QED 0.44
Compound (SMILES): OC(CNCc1ccc(Cl)cc1)(c1ccccc1)c1ccc(F)cc1
InChIKey: TXZHGHRBIZLEKV-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 355.84, ALogP 4.5, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): O=C(Cn1c(C(=O)N2CCN(C3CCCC3)CC2)cc2sccc21)c1ccccc1
InChIKey: FBLLNCZZOUPCTJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 421.57, ALogP 4.29, HBA 5, HBD 0, PSA 45.55, QED 0.58
Compound (SMILES): COc1cccc(OCC(O)CN2CCN(CCO)CC2)c1.Cl
InChIKey: PYYNLHPNHHLEPK-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 310.39, ALogP 0.04, HBA 6, HBD 2, PSA 65.4, QED 0.71
Compound (SMILES): CCCCCNC(=O)CC1N=C2c3ccccc3NC(=S)N2C1=O
InChIKey: OYJOKQKWERJANP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.44, ALogP 2.05, HBA 4, HBD 2, PSA 73.8, QED 0.61
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NC(=O)COc2ccc(C#N)cc2OC)ccc1C
InChIKey: FYBSWYTYUAJSPU-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 431.51, ALogP 2.92, HBA 6, HBD 1, PSA 108.73, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCCC3)o1
InChIKey: BBVJBJSJRUEXJN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 305.36, ALogP 3.48, HBA 4, HBD 2, PSA 79.54, QED 0.91
Compound (SMILES): CCSc1nc2ccccc2c(=O)n1OCC(=O)OC
InChIKey: YWOWASVSGPCASY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 294.33, ALogP 1.11, HBA 7, HBD 0, PSA 70.42, QED 0.47
Compound (SMILES): Cc1ccc(-n2ccc(-c3nn(-c4ccccc4)ccc3=O)n2)cc1
InChIKey: YUCJVWLNVSVTMS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.38, ALogP 3.39, HBA 5, HBD 0, PSA 52.71, QED 0.58
Compound (SMILES): O=C(Cn1ncc2c3ccccc3n(Cc3ccc(F)cc3)c2c1=O)N1CCN(c2ncccn2)CC1
InChIKey: OVXCKAWPEIGQGP-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 497.53, ALogP 2.68, HBA 8, HBD 0, PSA 89.15, QED 0.37
Compound (SMILES): O=C(NCc1ccccc1)Nc1cccn(Cc2ccc(F)cc2)c1=O
InChIKey: KZBLBCMYJZEAST-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 351.38, ALogP 3.36, HBA 3, HBD 2, PSA 63.13, QED 0.74
Compound (SMILES): Cc1ccc(OCCn2cnc3c(N)ncnc32)cc1
InChIKey: WQRGFXWTNZARPJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of recombinant NSD3 (1021 to 1322 residues) (unknown origin) expressed in Escherichia coli Rossetta (DE3) using H3K36me1 as substrate incubated for 20 mins in presence of SAM by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 269.31, ALogP 1.8, HBA 6, HBD 1, PSA 78.85, QED 0.78
Compound (SMILES): COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1cccc(OC)c1
InChIKey: IIBDESDQNISWGR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 516.57, ALogP 1.94, HBA 8, HBD 1, PSA 122.68, QED 0.5
Compound (SMILES): Cc1cccc(C(=O)N2CCc3cc(-c4csc(NC(=O)CN5CCCC5)n4)ccc32)c1
InChIKey: HXFOATAHQNOMEG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 446.58, ALogP 4.36, HBA 5, HBD 1, PSA 65.54, QED 0.63
Compound (SMILES): O=C1CCCCC1Sc1nnc(Cc2cccs2)n1CCc1ccccc1
InChIKey: HYMVRLWIIVVESI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 397.57, ALogP 4.78, HBA 6, HBD 0, PSA 47.78, QED 0.58
Compound (SMILES): COc1ccc(-c2[nH]nc3c2CN(C(=O)c2ccc(OC)c(OC)c2)CC3)cc1
InChIKey: HUDWGJILPOLBDZ-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 393.44, ALogP 3.3, HBA 5, HBD 1, PSA 76.68, QED 0.72
Compound (SMILES): CCn1c(O)c(N=NC(=O)CNC(=O)c2ccco2)c2ccccc21
InChIKey: TURQXJIGOFGXLZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 340.34, ALogP 3, HBA 6, HBD 2, PSA 109.19, QED 0.7
Compound (SMILES): Cc1oc(-c2ccc(F)cc2)cc1-c1nn2c(-c3ccoc3C)nnc2s1
InChIKey: ZIHABUDIUDKLQR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.4, ALogP 5.13, HBA 7, HBD 0, PSA 69.36, QED 0.43
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)C1CC1(c1ccccc1)c1ccccc1
InChIKey: FPLSWOOVJJUWBF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 358.4, ALogP 4.54, HBA 3, HBD 1, PSA 72.24, QED 0.54
Compound (SMILES): CCc1ccc(-c2csc3[n+]2CCN3C(C)=O)cc1.[Br-]
InChIKey: LTBWXLSCXSYDSS-UHFFFAOYSA-M
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.38, ALogP 2.63, HBA 2, HBD 0, PSA 24.19, QED 0.77
Compound (SMILES): CSc1ccccc1C(=O)NC1CCCC1
InChIKey: SXQQPUKOGOHJBG-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 235.35, ALogP 3.08, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccco2)cc1-c1nnc2c3ccccc3c(C)nn12
InChIKey: LPNHVBDXCGLOBH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 449.49, ALogP 3.33, HBA 8, HBD 1, PSA 111.62, QED 0.42
Compound (SMILES): CCCCC(=O)NNC(=S)NC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: FAJDETCVQBTNNR-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 324.36, ALogP 1.42, HBA 5, HBD 3, PSA 113.37, QED 0.43
Compound (SMILES): O=C(Nc1ccc(NC(=S)NC(=O)c2cccs2)cc1)c1ccccc1
InChIKey: ZUCVUFZMFVPGTF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 381.48, ALogP 4.13, HBA 4, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): Cc1ccc(N/C(=C\C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: VTHKQWFEISPSGN-PTNGSMBKSA-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 281.31, ALogP 3.26, HBA 3, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): COc1ccccc1C(=O)NC(=O)COC(=O)CCOc1cc(C)ccc1C
InChIKey: LQWFWUTWCQXZBU-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 385.42, ALogP 2.58, HBA 6, HBD 1, PSA 90.93, QED 0.7
Compound (SMILES): COc1ccc(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: KLRJVNBSHDNYGP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.28, ALogP 1.59, HBA 7, HBD 2, PSA 153.71, QED 0.61
Compound (SMILES): COc1ccc(CC(C(=N)NO)C(=O)Nc2cc(C)ccc2C)cc1
InChIKey: IMIFGBFCEGDUMY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.41, ALogP 3.07, HBA 4, HBD 4, PSA 94.44, QED 0.37
Compound (SMILES): COc1cccc(-n2c(C)nc3c(cnn3-c3ccc(C)cc3)c2=O)c1
InChIKey: KVKNMCCLIDGLSV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.39, ALogP 3.2, HBA 6, HBD 0, PSA 61.94, QED 0.57
Compound (SMILES): Cc1cccc2nc(CSc3nncn3-c3ccccc3)cn12
InChIKey: KRJLKWLFQOXWBR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 321.41, ALogP 3.52, HBA 6, HBD 0, PSA 48.01, QED 0.54
Compound (SMILES): CCC(NC(=O)/C=C/c1cccc(Br)c1)c1ccccc1
InChIKey: KAGUXXOCVZACDL-VAWYXSNFSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.25, ALogP 4.73, HBA 1, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(=O)N2CC1COc2ccccc2O1
InChIKey: RRMJKCUNUBXHLO-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 309.32, ALogP 2.36, HBA 4, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)c1C
InChIKey: CSJHZDHGIWJBGL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.41, ALogP 2.64, HBA 6, HBD 1, PSA 102.16, QED 0.75
Compound (SMILES): NCCc1nnc(SCC(=O)Nc2cccc(Cl)c2)o1
InChIKey: XRHSXEHUJRWDAY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 312.78, ALogP 1.96, HBA 6, HBD 2, PSA 94.04, QED 0.79
Compound (SMILES): COc1ccc(C2CCCN2C(S)=Nc2cccc(Cl)c2C)cc1OC
InChIKey: KELRDBMULRYLAZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.94, ALogP 5.42, HBA 3, HBD 1, PSA 34.06, QED 0.43
Compound (SMILES): O=C(COc1cccc(F)c1)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1
InChIKey: FWCOSSIJMYZDMF-NRFANRHFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.43, ALogP 4.18, HBA 3, HBD 2, PSA 67.01, QED 0.5
Compound (SMILES): CSc1ccccc1OCc1cc(C(=O)NCc2cnc(C)cn2)no1
InChIKey: AZSWEZRYWOKTHX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.43, ALogP 3, HBA 7, HBD 1, PSA 90.14, QED 0.64
Compound (SMILES): Nc1nnc(-c2cn(-c3ccccc3)nc2-c2ccccc2)o1
InChIKey: GVQVMCQVJXPXOI-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 303.33, ALogP 3.17, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): CCOC(=O)c1ccc(CN(Cc2ccc(C)cc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: SUXXGIOLXIRLLO-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 468.53, ALogP 4.47, HBA 6, HBD 0, PSA 106.82, QED 0.26
Compound (SMILES): CCC(=O)Nc1ccc(NC(=O)c2c(C)nc3ccccn23)cc1
InChIKey: YCHSNCZCDDQUTG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.37, ALogP 3.24, HBA 4, HBD 2, PSA 75.5, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIKey: MQLLAJFKXONQNY-VAWYXSNFSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 322.41, ALogP 3.06, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): C=CCn1c(C)cc(C(=O)COC(=O)COc2ccccc2C#N)c1C
InChIKey: MNZSMOANAWFQPI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.39, ALogP 2.97, HBA 6, HBD 0, PSA 81.32, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)Nc2ccncc2)c(C)c1
InChIKey: YLECUAVPUDPKQM-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 226.28, ALogP 2.95, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): COc1cc(C(=O)NCc2nnc(SCC(=O)c3ccc(Cl)cc3)o2)cc(OC)c1OC
InChIKey: LEVIREFORWKNAG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 477.93, ALogP 3.65, HBA 9, HBD 1, PSA 112.78, QED 0.34
Compound (SMILES): COc1cccc(CC2(CO)CCCN(Cc3c[nH]nc3-c3ccccc3)C2)c1
InChIKey: ISOSHYSJSUJHOP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 391.51, ALogP 3.9, HBA 4, HBD 2, PSA 61.38, QED 0.64
Compound (SMILES): CC1(Cc2ccc3c(c2)OCO3)NC(=O)NC1=O
InChIKey: GLRYEKZAKBJMNV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 248.24, ALogP 0.56, HBA 4, HBD 2, PSA 76.66, QED 0.75
Compound (SMILES): Cc1cccc(Nc2nnc(SCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)s2)c1C
InChIKey: RPJNIFWLNFTVKQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 473.93, ALogP 5.7, HBA 7, HBD 2, PSA 79.8, QED 0.45
Compound (SMILES): Cc1cc(C)c(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)o2)c(C)c1
InChIKey: DTPLBIWXHJVFHP-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 462.93, ALogP 4.45, HBA 6, HBD 2, PSA 97.12, QED 0.5