lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=N\NC(=O)C1CC1c1ccccc1)c1ccc(C)s1
InChIKey: JAWFYISTHHZGSC-LDADJPATSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 298.41, ALogP 3.7, HBA 3, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): Cc1cccc2c1OCC/C2=N\NC(=O)COc1ccccc1Cl
InChIKey: CXJXCEMGMLZVRW-HMMYKYKNSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 344.8, ALogP 3.33, HBA 4, HBD 1, PSA 59.92, QED 0.87
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccncc2)c(C)o1
InChIKey: QAADXJJYJXLDIY-OVCLIPMQSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 243.27, ALogP 2.06, HBA 4, HBD 1, PSA 67.49, QED 0.66
Compound (SMILES): O=C(CNc1cccc2ccccc12)N/N=C/c1ccc(OC(=O)/C=C/c2ccco2)cc1
InChIKey: NCONQZSJSJJAMU-MVUNRXBLSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 439.47, ALogP 4.61, HBA 6, HBD 2, PSA 92.93, QED 0.14
Compound (SMILES): C/C(=N\Nc1nnc(C)c(O)n1)C(=O)O
InChIKey: NZSYRPJMGWWXKA-ONNFQVAWSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 211.18, ALogP -0.24, HBA 7, HBD 3, PSA 120.59, QED 0.47
Compound (SMILES): COc1cccc(N(CC(=O)N/N=C(\C)c2cccs2)S(C)(=O)=O)c1
InChIKey: MCHQKFAMRWPLGM-SFQUDFHCSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.48, ALogP 2.06, HBA 6, HBD 1, PSA 88.07, QED 0.59
Compound (SMILES): CCCC/C(=N/O)c1c(C)[nH]c2ccccc12
InChIKey: IZAYOHPZFKUEJI-SSZFMOIBSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 230.31, ALogP 3.84, HBA 2, HBD 2, PSA 48.38, QED 0.47
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)Cc1cccn1C
InChIKey: UNHWOROYQCSSHY-NTEUORMPSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 261.35, ALogP 2.09, HBA 4, HBD 1, PSA 46.39, QED 0.66
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N\N2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: LDXVKJDXFWSIAH-UYRXBGFRSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 344.8, ALogP 3.4, HBA 5, HBD 0, PSA 61.98, QED 0.48
Compound (SMILES): COc1ccc(/C(C)=N/NC(=O)C2CC2)cc1
InChIKey: VMALCGMTSGWLKL-NTEUORMPSA-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 232.28, ALogP 1.95, HBA 3, HBD 1, PSA 50.69, QED 0.64
Compound (SMILES): Cc1cccc(C(=O)O/N=C2\CCSc3ccc(C)cc32)c1
InChIKey: BLMQMBFIZJYFPY-KNTRCKAVSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 311.41, ALogP 4.36, HBA 4, HBD 0, PSA 38.66, QED 0.61
Compound (SMILES): Cn1c2c([n+]([O-])c1-c1ccccc1)CCC/C2=N/O
InChIKey: VKWISRPHBHBRKI-PTNGSMBKSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 257.29, ALogP 1.84, HBA 4, HBD 1, PSA 64.46, QED 0.37
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(OCc3cccc(Cl)c3)cc2)c1CN1CCCCC1
InChIKey: KVDIZLAAVIJWGR-CCVNUDIWSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 536, ALogP 3.21, HBA 11, HBD 2, PSA 149.58, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)O/N=C2\CCCc3ccccc32)cc1
InChIKey: DTDCYVFTPDCUOC-ISLYRVAYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.39, ALogP 3.44, HBA 4, HBD 0, PSA 55.73, QED 0.82
Compound (SMILES): COc1c(/C=N/Nc2ccc(C(=O)O)cc2)c(CCN(C)C(C)=O)cc2c1OCO2
InChIKey: OLELFZLXWHVDPQ-SSDVNMTOSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 413.43, ALogP 2.59, HBA 7, HBD 2, PSA 109.69, QED 0.51
Compound (SMILES): Clc1ccc(/C=N\Nc2ccccc2)cc1
InChIKey: YUGRBSKLCJEILG-GDNBJRDFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 230.7, ALogP 3.79, HBA 2, HBD 1, PSA 24.39, QED 0.63
Compound (SMILES): CCNC(=O)CC1S/C(=N\c2cccc(Cl)c2C)N(C)C1=O
InChIKey: VLQHXQRTOROOIK-SDXDJHTJSA-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 339.85, ALogP 2.74, HBA 4, HBD 1, PSA 61.77, QED 0.92
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)c2[nH]c3ccc(C)cc3c2C)cc1
InChIKey: GGGHMCKWDHQZLC-CIAFOILYSA-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 335.41, ALogP 3.95, HBA 3, HBD 2, PSA 66.48, QED 0.55
Compound (SMILES): C/C(=N\Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc([N+](=O)[O-])cc1
InChIKey: BNXSGNDGMNHMFK-OEAKJJBVSA-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 428.45, ALogP 1.29, HBA 11, HBD 1, PSA 131.14, QED 0.41
Compound (SMILES): COc1cccc(C(=O)N/N=C/c2c[nH]nc2-c2ccc(OC)cc2OC)c1
InChIKey: DUZAXMXMZUPHLQ-WSDLNYQXSA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.4, ALogP 2.87, HBA 6, HBD 2, PSA 97.83, QED 0.49
Compound (SMILES): C=CCN1C(=O)C(Cc2ccc(OC)cc2)S/C1=N\c1ccc(C(=O)O)cc1
InChIKey: IVHPZYYOEFYKPQ-DQRAZIAOSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 396.47, ALogP 3.75, HBA 5, HBD 1, PSA 79.2, QED 0.72
Compound (SMILES): CC(=C/c1ccccc1)/C=N/NC(=O)c1cccs1
InChIKey: UZZQSMWNJQJJKG-NWLDUTIYSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 270.36, ALogP 3.57, HBA 3, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): O=C(CNc1nnc(O)nc1O)N/N=C/c1cccnc1
InChIKey: FXXOWYCAHJYMAU-LHHJGKSTSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 289.25, ALogP -0.76, HBA 9, HBD 4, PSA 145.51, QED 0.41
Compound (SMILES): CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1ccccc1OCc1ccccc1
InChIKey: AXAXXQZQHIVCPR-MFKUBSTISA-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 452.35, ALogP 4.98, HBA 4, HBD 2, PSA 62.72, QED 0.37
Compound (SMILES): COc1ccc(/N=C/C2=C(O)c3c(sc(C)c3C)N(C)S2(=O)=O)cc1
InChIKey: NWLFNAWEZZVKGJ-GIJQJNRQSA-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 378.48, ALogP 3.78, HBA 6, HBD 1, PSA 79.2, QED 0.82
Compound (SMILES): O=[N+]([O-])c1cc(/C=N/O)ccc1SCc1ccccc1Cl
InChIKey: WWFGIHVYRFFJLK-LZYBPNLTSA-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 322.77, ALogP 4.35, HBA 5, HBD 1, PSA 75.73, QED 0.29
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)c(C)o1
InChIKey: PZKWFSZIEKIXOV-OVCLIPMQSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 287.28, ALogP 2.57, HBA 5, HBD 1, PSA 97.74, QED 0.53
Compound (SMILES): CC(/C=N\NC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)=C\c1ccccc1
InChIKey: FPCBJIVBVJNKFV-DZJHMMJTSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 440.57, ALogP 2.51, HBA 5, HBD 1, PSA 82.08, QED 0.53
Compound (SMILES): Cc1ccc2nc(NCc3ccccc3)c(/C=N/Cc3cccnc3)c(=O)n2c1
InChIKey: HXODNPFTNMVRAF-MFKUBSTISA-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 383.45, ALogP 3.63, HBA 6, HBD 1, PSA 71.65, QED 0.52
Compound (SMILES): C/C(=N\NC(=O)c1c(C)nc2ccccn12)c1ccco1
InChIKey: ZVXWDNOHYDRNJS-LICLKQGHSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.3, ALogP 2.39, HBA 5, HBD 1, PSA 71.9, QED 0.59
Compound (SMILES): O=C(CO/N=C/c1ccc(OC(F)F)cc1)NCc1ccc(F)cc1
InChIKey: NIIPJJWFESMUBA-LSHDLFTRSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.31, ALogP 3.09, HBA 4, HBD 1, PSA 59.92, QED 0.59
Compound (SMILES): CC(=N)/C(C#N)=C(/O)COC(=O)COc1ccc(Cl)cc1
InChIKey: COENXEFPFNZOJG-CHGHBZRESA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 308.72, ALogP 2.64, HBA 6, HBD 2, PSA 103.4, QED 0.36
Compound (SMILES): Cc1csc(/C(C#N)=N/O)n1
InChIKey: CHOVGJJHNHSEPT-WEVVVXLNSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 167.19, ALogP 1.15, HBA 5, HBD 1, PSA 69.27, QED 0.39
Compound (SMILES): C/C(=N\NC(=O)c1ccncc1)c1cccs1
InChIKey: ZVBINISUCJCXIC-NTEUORMPSA-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 245.31, ALogP 2.3, HBA 4, HBD 1, PSA 54.35, QED 0.67
Compound (SMILES): Cc1ccc(CN2CCN(/N=C/c3ccc(Cl)c([N+](=O)[O-])c3)CC2)cc1
InChIKey: PPSVWPVMRLUHQD-FYJGNVAPSA-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 372.86, ALogP 3.71, HBA 5, HBD 0, PSA 61.98, QED 0.46
Compound (SMILES): COc1ccc(/C=N/Nc2nonc2N)cc1
InChIKey: COTJZKNZWLDJDF-WUXMJOGZSA-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 233.23, ALogP 1.11, HBA 7, HBD 2, PSA 98.56, QED 0.61
Compound (SMILES): COC(=O)C1C(O)=C(/C=N/c2ccccc2)C(=O)CC1(C)C
InChIKey: AQAVJHNGHXKPGN-VCHYOVAHSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 301.34, ALogP 2.99, HBA 5, HBD 1, PSA 75.96, QED 0.69
Compound (SMILES): CSc1ccc(/C=N/NC(=O)c2cccc(Cl)c2)cc1
InChIKey: DDFXDCRIPWXMCJ-LICLKQGHSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 304.8, ALogP 3.83, HBA 3, HBD 1, PSA 41.46, QED 0.53
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccccc1Cl)N1CCN(c2ccccc2OC)CC1
InChIKey: JSAJHEAIPIKSJW-HIXSDJFHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.91, ALogP 3.46, HBA 6, HBD 1, PSA 66.4, QED 0.35
Compound (SMILES): C=CCN1C(=O)CS/C1=N/c1ccc(O)cc1
InChIKey: VTRUQDDSWNCNSP-OUKQBFOZSA-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 248.31, ALogP 2.14, HBA 4, HBD 1, PSA 52.9, QED 0.83
Compound (SMILES): CCCCOc1ccc(/N=C/c2ccc[nH]2)cc1
InChIKey: YBETVXPHSLSWEM-SFQUDFHCSA-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 242.32, ALogP 3.94, HBA 2, HBD 1, PSA 37.38, QED 0.6
Compound (SMILES): COc1ccc(/C=N/n2c(SC)nnc(C(C)(C)C)c2=O)cc1OC
InChIKey: HBFNFKNTSUINGR-VCHYOVAHSA-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 362.46, ALogP 2.56, HBA 8, HBD 0, PSA 78.6, QED 0.6
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1C(=O)O
InChIKey: ACEKHSRBILOOQN-UKTHLTGXSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.31, ALogP 1.8, HBA 6, HBD 2, PSA 105.42, QED 0.59
Compound (SMILES): CC1(C)CC(=O)C=C(Nc2ccccc2N)C1
InChIKey: XNPJRPDGAPQDSN-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71471 nM (pChEMBL 4.145999908447266)
Descriptors: MW 230.31, ALogP 2.95, HBA 3, HBD 2, PSA 55.12, QED 0.77
Compound (SMILES): CC1/C(=N/O)CC(c2ccccc2)NC1c1ccccc1
InChIKey: MKDXFVQSWSAIDD-CAPFRKAQSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 280.37, ALogP 3.93, HBA 3, HBD 2, PSA 44.62, QED 0.65
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1CSc1ccccc1
InChIKey: QFOCANIJCXHMRV-AWQFTUOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 440.51, ALogP 2.66, HBA 11, HBD 2, PSA 137.11, QED 0.25
Compound (SMILES): CC1=NNC(=O)C1CCC(=O)N/N=C/c1c(Cl)cccc1Cl
InChIKey: GVDIXRLFARVMNE-REZTVBANSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.2, ALogP 2.35, HBA 4, HBD 2, PSA 82.92, QED 0.64
Compound (SMILES): CCC/C(=N/Nc1ccc(Cl)cc1)c1cnnc(-c2ccccc2)n1
InChIKey: SIOLBGSBZDJHGG-ULJHMMPZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 3852.88 nM (pChEMBL 5.409999847412109)
Descriptors: MW 351.84, ALogP 4.81, HBA 5, HBD 1, PSA 63.06, QED 0.51
Compound (SMILES): CCC(/C=N/Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])CC
InChIKey: GXGQDGSLPQBNOG-SFQUDFHCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.46, ALogP 3.21, HBA 6, HBD 1, PSA 104.91, QED 0.43
Compound (SMILES): CCOC(=O)c1c(/N=C/c2cccc(C)c2O)sc2c1CCN(C)C2
InChIKey: JBWOKXKILRGHHC-KEBDBYFISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.46, ALogP 3.68, HBA 6, HBD 1, PSA 62.13, QED 0.67
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3C(=O)O)n2-c2ccccc2)cc1
InChIKey: SUXWOASKNPTRFV-CVKSISIWSA-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 471.54, ALogP 4.18, HBA 7, HBD 2, PSA 109.47, QED 0.23
Compound (SMILES): Cc1cs/c(=N\c2cccnc2)n1CC1CCCCC1
InChIKey: RIXLRVOYIDGBIW-VLGSPTGOSA-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 287.43, ALogP 4.07, HBA 4, HBD 0, PSA 30.18, QED 0.84
Compound (SMILES): COc1ccc(OCC(=O)N/N=C(\C)c2ccc(OC)cc2)cc1
InChIKey: GDEYIJUNOQJMAG-CPNJWEJPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.37, ALogP 2.62, HBA 5, HBD 1, PSA 69.15, QED 0.63
Compound (SMILES): C/C(=N/NC(=O)CNS(=O)(=O)c1ccc(C)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: DGHSJUHYQYXTCB-UYRXBGFRSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 390.42, ALogP 1.72, HBA 6, HBD 2, PSA 130.77, QED 0.42
Compound (SMILES): CCOC(=O)N/N=C(/C)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1
InChIKey: OATKSAVZVHIREP-NDENLUEZSA-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 357.41, ALogP 2.84, HBA 5, HBD 1, PSA 88.07, QED 0.51
Compound (SMILES): Clc1cnc(N/N=C/c2ccco2)c(Cl)c1
InChIKey: XURKYDOASRLXEE-MKMNVTDBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 256.09, ALogP 3.43, HBA 4, HBD 1, PSA 50.42, QED 0.68
Compound (SMILES): Cc1ccc(N2CCN(/N=C/C(Cl)=C/c3ccccc3)CC2)cc1
InChIKey: KEVIBRDTBLUSJN-IKBLCIQTSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 339.87, ALogP 4.38, HBA 3, HBD 0, PSA 18.84, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(CN3CCOCC3)cc2)cc1
InChIKey: XVLPNIQHLIYJIY-LFVJCYFKSA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 394.48, ALogP 2.63, HBA 5, HBD 2, PSA 83.03, QED 0.58
Compound (SMILES): Cc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)o1.Cl
InChIKey: SAFQKALFEHUANQ-PUBYZPQMSA-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 283.38, ALogP 2.74, HBA 4, HBD 0, PSA 31.98, QED 0.81
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N/N=C/c2ccc3c(c2)OCO3)c(C)c1
InChIKey: FJAWSWCMNNIROU-GIJQJNRQSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 346.41, ALogP 2.65, HBA 5, HBD 1, PSA 76.99, QED 0.68
Compound (SMILES): Cc1cccc(/C=N/NC(=O)c2ccc(Br)cc2)c1
InChIKey: RBWRBAVQTUQHOZ-LICLKQGHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 317.19, ALogP 3.52, HBA 2, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=N/Nc1[nH]cnc2c3cc(C)ccc3nc1-2
InChIKey: FYTFWPSVCUIIQK-YSURURNPSA-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 391.43, ALogP 3.84, HBA 7, HBD 2, PSA 93.65, QED 0.38
Compound (SMILES): C/C(=N\NC(=O)c1ccc(CSc2nc(C)cc(C)n2)cc1)C1CCCCC1
InChIKey: BOEWNRAKDPJYJK-KOEQRZSOSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.56, ALogP 5.07, HBA 5, HBD 1, PSA 67.24, QED 0.32
Compound (SMILES): COc1ccc(-n2c(SCC(=O)N/N=C/c3ccccc3OCC(=O)O)nc3ccccc3c2=O)cc1
InChIKey: MHWYKDJSJSDZJP-MZJWZYIUSA-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 518.55, ALogP 3.1, HBA 9, HBD 2, PSA 132.11, QED 0.14
Compound (SMILES): CC/C(=N/O)C(=O)c1ccc(Br)cc1
InChIKey: VPMZKAFOSNHSHL-XFXZXTDPSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 256.1, ALogP 2.87, HBA 3, HBD 1, PSA 49.66, QED 0.39
Compound (SMILES): Cc1occc1C(=O)N/N=C/C1=C(N2CCOCC2)/C(=C\c2ccc(Cl)cc2Cl)CC1
InChIKey: CPPSAVGMLCEKFA-LHHGBPNOSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 460.36, ALogP 5.07, HBA 5, HBD 1, PSA 67.07, QED 0.5
Compound (SMILES): CCNC(=S)N/N=C/c1cccc(C)c1
InChIKey: PGLGEXYWRURTRM-MDWZMJQESA-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 221.33, ALogP 1.81, HBA 2, HBD 2, PSA 36.42, QED 0.46
Compound (SMILES): COC(=O)c1ccccc1NC(=O)/C=N/O
InChIKey: QAVYRCRPJGELDP-IZZDOVSWSA-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 222.2, ALogP 0.87, HBA 5, HBD 2, PSA 87.99, QED 0.34
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NCC(=O)N/N=C/c1cccs1
InChIKey: HIKRFOPSYWRBKE-QGMBQPNBSA-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 351.82, ALogP 2.05, HBA 5, HBD 2, PSA 79.79, QED 0.59
Compound (SMILES): Cc1cc(/C=N/CCO)c(C)n1-c1cc(Cl)ccc1Cl
InChIKey: ZANYFDPOMLMAHF-GIJQJNRQSA-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 311.21, ALogP 3.81, HBA 3, HBD 1, PSA 37.52, QED 0.86
Compound (SMILES): Cc1ccccc1NCC(=O)N/N=C\c1ccc2c(c1)OCO2
InChIKey: FSCHRJLAHMPTIE-OCKHKDLRSA-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 311.34, ALogP 2.29, HBA 5, HBD 2, PSA 71.95, QED 0.66
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N/N=C/c1cccnc1
InChIKey: NPPALXOJDPDUTL-GIJQJNRQSA-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 308.17, ALogP 3.08, HBA 3, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): Cc1ccc(N2CCN(/N=C/C3=C(N4CCOCC4)/C(=C\c4ccccc4)CC3)CC2)cc1
InChIKey: AOUPAYSHMQFYPR-AUBAUAEISA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 442.61, ALogP 4.57, HBA 5, HBD 0, PSA 31.31, QED 0.64
Compound (SMILES): COc1cc(/C=N/NC(=O)C23CC4CC(CC(C4)C2)C3)cc(Br)c1O
InChIKey: SWUFMBUDFLQTKU-UFFVCSGVSA-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 407.31, ALogP 3.83, HBA 4, HBD 2, PSA 70.92, QED 0.59
Compound (SMILES): O=C(N/N=C/C1CC2CCC1C2)C1CC1
InChIKey: UIPNVDQIFDBWAD-NTUHNPAUSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 206.29, ALogP 1.93, HBA 2, HBD 1, PSA 41.46, QED 0.56
Compound (SMILES): CC/C(=N\NC(=O)c1ccc(-c2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2
InChIKey: OOWQABYECCLSJN-SOYKGTTHSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 386.54, ALogP 6.07, HBA 2, HBD 1, PSA 41.46, QED 0.49
Compound (SMILES): Cc1ccccc1CC1SC(N/N=C/c2ccco2)=NC1=O
InChIKey: KTBNCCJSRFOQTE-LICLKQGHSA-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 313.38, ALogP 2.75, HBA 5, HBD 1, PSA 66.96, QED 0.7
Compound (SMILES): N#CCC(=O)N/N=C1\CCCCC1C1CCCCC1
InChIKey: BHFINICAHGDZNX-SAPNQHFASA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 261.37, ALogP 3.14, HBA 3, HBD 1, PSA 65.25, QED 0.79
Compound (SMILES): CCO/C(O)=C(/C#N)c1ccnc(O)n1
InChIKey: YULQOFDEMZMBBM-VURMDHGXSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 207.19, ALogP 0.97, HBA 6, HBD 2, PSA 99.26, QED 0.57
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(=S)NC1c1ccsc1
InChIKey: KLKINMKHBTXFDI-PKNBQFBNSA-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 282.39, ALogP 2.94, HBA 4, HBD 2, PSA 53.85, QED 0.66
Compound (SMILES): O=C(COc1ccccc1)NCC(=O)N/N=C/C=C/c1ccccc1
InChIKey: MWCOAJZZIJBQMA-FPQBULDBSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.38, ALogP 2, HBA 4, HBD 2, PSA 79.79, QED 0.57
Compound (SMILES): CCCCc1[nH]nc2c1/C(=N/O)CC(c1ccccc1)C2
InChIKey: CISOEJCXHMYFBI-CAPFRKAQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 283.38, ALogP 3.66, HBA 3, HBD 2, PSA 61.27, QED 0.66
Compound (SMILES): C=CCOc1cccc(/C=N/NC(=O)CC(=O)NC2CCCCC2)c1
InChIKey: UCMNYQGAYAOBHY-XSFVSMFZSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 343.43, ALogP 2.54, HBA 4, HBD 2, PSA 79.79, QED 0.33
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc(N3CCOCC3)cc2)c1
InChIKey: GADAZWFVXMXGHE-NLRVBDNBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 494.57, ALogP 3.1, HBA 7, HBD 2, PSA 109.33, QED 0.37
Compound (SMILES): COc1cc(C(=O)N/N=c2/sc3ccccc3n2C)cc(OC)c1OC
InChIKey: AGMAZLVQIKUPBV-CZIZESTLSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.43, ALogP 2.51, HBA 7, HBD 1, PSA 74.08, QED 0.7
Compound (SMILES): COc1ccc(C2CC(=O)C(/C=N/CCCO)=C(O)C2)cc1
InChIKey: XHPCNTHZRKHJRS-WOJGMQOQSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 37919 nM (pChEMBL 4.420000076293945)
Descriptors: MW 303.36, ALogP 2.41, HBA 5, HBD 2, PSA 79.12, QED 0.62
Compound (SMILES): O=C(/C=N/O)NCCCN1CCCCCC1
InChIKey: RESROXAYTNBSQN-JLHYYAGUSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 227.31, ALogP 0.83, HBA 4, HBD 2, PSA 64.93, QED 0.32
Compound (SMILES): Cc1cc2c(nc1C)CCCN2C[C@@H](C)O/N=C1/[C@H]2CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@H]2[C@H](O)[C@@H]2O[C@H]12
InChIKey: BVVLAMRSEPOIOD-DTIPHUQUSA-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 546.63, ALogP 1.73, HBA 11, HBD 1, PSA 119.41, QED 0.38
Compound (SMILES): COc1ccc(/C(CC2(O)C(=O)Nc3ccccc32)=N\O)cc1
InChIKey: FAWHICXLSKPQDK-CYVLTUHYSA-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 312.33, ALogP 2.1, HBA 5, HBD 3, PSA 91.15, QED 0.46
Compound (SMILES): CCCNC1=C(C(=O)CCC)C(=O)CC(C)(C)C1
InChIKey: NTSJDSGFOAPPHP-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 251.37, ALogP 3, HBA 3, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): CN(C)c1ccc(/C=c2\sc3nc(-c4ccccc4)nn3c2=O)cc1
InChIKey: SFKFPLPBBNOSPV-VBKFSLOCSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 5669.3 nM (pChEMBL 5.25)
Descriptors: MW 348.43, ALogP 2.43, HBA 6, HBD 0, PSA 50.5, QED 0.57
Compound (SMILES): CCC(=O)Oc1oc(-c2ccccc2)nc1/C=N/c1ccccc1OC
InChIKey: BFCLPUDDRHUDRX-FYJGNVAPSA-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 350.37, ALogP 4.42, HBA 6, HBD 0, PSA 73.92, QED 0.49
Compound (SMILES): CCCCC(CCCC)=N/N=C/c1c(O)n(CC)c2cc(C3=NNC(=O)CC3)ccc12
InChIKey: SWEKOCBDEMMMTC-PCLIKHOPSA-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 423.56, ALogP 5.14, HBA 6, HBD 2, PSA 91.34, QED 0.41
Compound (SMILES): O=C(N/N=C\c1ccc(O)c([N+](=O)[O-])c1)c1ccccc1-n1cccc1
InChIKey: AOEQJCLFAWMUPL-UNOMPAQXSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 350.33, ALogP 2.86, HBA 6, HBD 2, PSA 109.76, QED 0.42
Compound (SMILES): COc1ccc(/C(C)=N/NC(=O)CNC(=O)/C=C/c2ccccc2OC)cc1
InChIKey: PNKVQYGTYHFKDS-RKSCBCEVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 381.43, ALogP 2.37, HBA 5, HBD 2, PSA 89.02, QED 0.42