lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccc([C@@H]2N([C@H](C#N)c3ccc(N(C)C)cc3)CCCN2[C@@H](C#N)c2ccc(N(C)C)cc2)cc1
InChIKey: QGASXWYQEWMZLX-GRJQRVBMSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 521.71, ALogP 5.42, HBA 7, HBD 0, PSA 63.78, QED 0.39
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cc(=O)c4cc(C)cc(C)c4o3)CC2)cc1
InChIKey: HFQSPUNVLCHARU-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 392.46, ALogP 3.38, HBA 5, HBD 0, PSA 62.99, QED 0.68
Compound (SMILES): C=CCSc1nc2c(c(-c3ccsc3)c1C#N)CN(C)CC2
InChIKey: HDYWRAMWUIRGAH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.48, ALogP 3.95, HBA 5, HBD 0, PSA 39.92, QED 0.63
Compound (SMILES): COc1ccccc1OCCCC(=O)Nc1ccc([N+](=O)[O-])cc1Br
InChIKey: LIFZAIYCCPONFW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 409.24, ALogP 4.16, HBA 5, HBD 1, PSA 90.7, QED 0.4
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccccc1C(=O)O
InChIKey: GFSBFEFJWQVKFS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 290.71, ALogP 3.68, HBA 2, HBD 3, PSA 78.43, QED 0.81
Compound (SMILES): CCc1ccc(C(=O)CCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1
InChIKey: DZAKFTYNCHIWOQ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 428.55, ALogP 4.03, HBA 4, HBD 1, PSA 83.55, QED 0.64
Compound (SMILES): CC(=O)N1N=C(N)SC1c1cccc([N+](=O)[O-])c1
InChIKey: UMBZQBWEMSYJEI-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 266.28, ALogP 1.42, HBA 6, HBD 1, PSA 101.83, QED 0.64
Compound (SMILES): CC(Nc1nc(-c2cccnc2)nc2ccccc12)c1ccc(F)cc1
InChIKey: LENIUSLZPYXUEY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 344.39, ALogP 5, HBA 4, HBD 1, PSA 50.7, QED 0.57
Compound (SMILES): COc1cc2c(cc1OC)C(C(=O)NCc1cccnc1)C(c1cccnc1)N(C)C2=O
InChIKey: WXAKPQFTPJVJMF-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 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 432.48, ALogP 2.72, HBA 6, HBD 1, PSA 93.65, QED 0.64
Compound (SMILES): CCOC(=O)c1c(N)n(-c2ccc(C)c(C)c2)c2nc3ccccc3nc12
InChIKey: VCXCSKMPMKKGOC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.42, ALogP 3.95, HBA 6, HBD 1, PSA 83.03, QED 0.56
Compound (SMILES): Cc1ccc(-c2nnc(-c3cccc(NC(=O)c4cccs4)c3)o2)cc1
InChIKey: WEQCEAFAVKPQNO-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 361.43, ALogP 5.03, HBA 5, HBD 1, PSA 68.02, QED 0.55
Compound (SMILES): O=C1OCC(CO)(CO)N=C1NNc1ccc(Cl)c(Cl)c1
InChIKey: KTDHGAPILAJTTD-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 334.16, ALogP 0.59, HBA 7, HBD 4, PSA 103.18, QED 0.47
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)NCCc2cccc(C)c2)c1C
InChIKey: NVRNTRICVMSWPA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 418.54, ALogP 4.7, HBA 4, HBD 1, PSA 60.33, QED 0.51
Compound (SMILES): CCC1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(C)C
InChIKey: TZDQJGGASZQTSE-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.49, ALogP 1.85, HBA 7, HBD 0, PSA 65.06, QED 0.82
Compound (SMILES): O=c1ccccn1Cc1c(Cl)cccc1Cl
InChIKey: LJCWLOARHFLYAC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 254.12, ALogP 3.2, HBA 2, HBD 0, PSA 22, QED 0.81
Compound (SMILES): O=C(NCC1CCCO1)c1cc2ccccc2oc1=O
InChIKey: SACDNEBEKMMKFA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 273.29, ALogP 1.7, HBA 4, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(C)nc4ccccc34)CC2)cc1
InChIKey: UCDZGGRIXDWJHC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.53, ALogP 3.01, HBA 5, HBD 1, PSA 82.61, QED 0.7
Compound (SMILES): O=C1SCCc2c1n(Cc1ccccc1)c1ccccc21
InChIKey: NJNHJXINZQCACR-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 293.39, ALogP 4.12, HBA 3, HBD 0, PSA 22, QED 0.71
Compound (SMILES): Cc1cc(CN2C(=O)c3ccccc3C2=O)on1
InChIKey: QIYFGEMGNIUUCL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 242.23, ALogP 1.78, HBA 4, HBD 0, PSA 63.41, QED 0.75
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(c2ccccc2)CC1
InChIKey: GOSCBHFBWPBZEV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 363.42, ALogP 2.02, HBA 4, HBD 0, PSA 60.93, QED 0.78
Compound (SMILES): CC1(OC(=O)c2ccco2)C(=O)C=C2C=C(c3ccc(C#N)cc3)OC=C2C1=O
InChIKey: AGQQBDPTOFPFJY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.35, ALogP 3.1, HBA 7, HBD 0, PSA 106.6, QED 0.59
Compound (SMILES): Cc1cc(NC(=O)c2cc(-c3ccc(Br)cc3)on2)no1
InChIKey: HGNMTECNSCLGAJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.16, ALogP 3.65, HBA 5, HBD 1, PSA 81.16, QED 0.78
Compound (SMILES): Clc1ccc(Br)cc1-c1nc(-c2ccncc2)no1
InChIKey: FUWIMUYDFFIVTF-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 336.58, ALogP 4.21, HBA 4, HBD 0, PSA 51.81, QED 0.7
Compound (SMILES): Cn1c(S)nnc1CSCc1ccc(Cl)cc1
InChIKey: DXHFMBUGQXDVFF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.82, ALogP 3.19, HBA 5, HBD 1, PSA 30.71, QED 0.88
Compound (SMILES): O=Cc1ccc(Oc2ncnc3ccccc23)cc1
InChIKey: ITHFSHZEPHTTKC-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR Colorimetric assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957, AID1958, AID1992, AID2074, AID2082, AID2083]
Measurement: Ki  43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 250.26, ALogP 3.23, HBA 4, HBD 0, PSA 52.08, QED 0.67
Compound (SMILES): Cn1c(NCc2c[nH]c3ccccc23)nc2ccccc21
InChIKey: FOIVXEQNSMOVOD-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 276.34, ALogP 3.67, HBA 3, HBD 2, PSA 45.64, QED 0.6
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)o3)cc2)c(C)c1
InChIKey: DJVOYIHDOIAWDB-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 449.33, ALogP 4.71, HBA 4, HBD 2, PSA 88.41, QED 0.59
Compound (SMILES): CCC(=O)Nc1nnc(SCC(=O)NCCc2ccc(OC)c(OC)c2)s1
InChIKey: DAYYAPAHHAWDHF-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 410.52, ALogP 2.35, HBA 8, HBD 2, PSA 102.44, QED 0.46
Compound (SMILES): COc1ccc(C(=O)NCCC2=CCCCC2)cc1[N+](=O)[O-]
InChIKey: IXKIESMJNPINCK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 304.35, ALogP 3.22, HBA 4, HBD 1, PSA 81.47, QED 0.5
Compound (SMILES): CC[C@@](C)(NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccccc1
InChIKey: QBLQEHPETAHYER-LLVKDONJSA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 360.69, ALogP 3.53, HBA 3, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): Cl.Cl.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: MBHNWCYEGXQEIT-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 437.53, ALogP 4.31, HBA 5, HBD 1, PSA 29.95, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)c(OC)c1
InChIKey: DWDIIGODNCSOFQ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 404.88, ALogP 3.94, HBA 5, HBD 2, PSA 76.66, QED 0.65
Compound (SMILES): O=C(CN1C(=O)NC2(CCCC2)C1=O)OCc1ccc(F)cc1
InChIKey: DGBGRDSKOUKMEP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 320.32, ALogP 1.73, HBA 4, HBD 1, PSA 75.71, QED 0.68
Compound (SMILES): COC(=O)c1cc(NC(=O)c2ccc(C)cc2)c(=O)oc1C
InChIKey: BLJMKYABASEBND-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 301.3, ALogP 2.3, HBA 5, HBD 1, PSA 85.61, QED 0.88
Compound (SMILES): OCC1OC(c2ccc3c(c2)OCO3)C=CC1Oc1cc(Cl)cc(Cl)c1
InChIKey: JONOAXKZHQFNEU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 395.24, ALogP 4.16, HBA 5, HBD 1, PSA 57.15, QED 0.79
Compound (SMILES): Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1nc1n2CCN1Cc1ccco1
InChIKey: SEKAQRWAUYOZMP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.43, ALogP 1.75, HBA 8, HBD 0, PSA 78.2, QED 0.52
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc3c(c2)N(C)C(=O)c2ccccc2S3)c1
InChIKey: CYADQWQJFJNKIP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.49, ALogP 4.75, HBA 4, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): CCCCOc1ccc(OC(=O)c2sc3ncn(Cc4cccc(F)c4)c(=O)c3c2C)cc1
InChIKey: RSWLZCGBIUAQIG-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 466.53, ALogP 5.35, HBA 7, HBD 0, PSA 70.42, QED 0.2
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCCNc2ccccc2[N+](=O)[O-])cc1
InChIKey: RZVYXNHHSWTJSC-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.41, ALogP 1.94, HBA 6, HBD 3, PSA 130.44, QED 0.37
Compound (SMILES): CC(C)C[C@@H](CO)N(Cc1ccccc1)S(=O)(=O)N(Cc1ccccc1)[C@H](CO)CC(C)C
InChIKey: BMDCDMXUEFRMGO-UIOOFZCWSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 476.68, ALogP 4.05, HBA 4, HBD 2, PSA 81.08, QED 0.43
Compound (SMILES): COc1ccc(C2C(CC(=O)O)=C(Nc3ccccc3)C(=O)N2c2ccccc2)cc1
InChIKey: KNSNMUSTAGXHJI-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 414.46, ALogP 4.62, HBA 4, HBD 2, PSA 78.87, QED 0.59
Compound (SMILES): Cc1cccc(C2N(c3nccs3)C(=O)C3CCCN32)c1
InChIKey: TWVRKYZBBYRSFS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.4, ALogP 2.96, HBA 4, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): O=C(O)Cc1ccc(S(=O)(=O)N2CCCC2)s1
InChIKey: UJACCRCVRARFCH-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 275.35, ALogP 1.16, HBA 4, HBD 1, PSA 74.68, QED 0.89
Compound (SMILES): CCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1-n1ccnc1C
InChIKey: WNAGVDWEPYBHJR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 357.46, ALogP 4.89, HBA 5, HBD 0, PSA 58.91, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)C(N1CCOCC1)/C(=C/COc1ccc3ccccc3c1Br)O2
InChIKey: ZTMQNHWQGYRVGS-AFPJDJCSSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 497.35, ALogP 5.24, HBA 6, HBD 0, PSA 74.07, QED 0.35
Compound (SMILES): CCCC(c1nnnn1CC(=O)OCC)N(Cc1cc2c(C)cc(C)cc2nc1O)C1CCCC1
InChIKey: CTNXYCIANBIMDK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 480.61, ALogP 4.39, HBA 9, HBD 1, PSA 106.26, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccncc1
InChIKey: QXVSZZRIGDEOOB-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 8954.3 nM (pChEMBL 5.050000190734863)
Descriptors: MW 232.67, ALogP 2.99, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): COc1ccc(Cc2c(O)nc(SCC(=O)N3CCCCCC3)nc2O)cc1
InChIKey: FMDGXCLOOBSGDT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.5, ALogP 2.98, HBA 7, HBD 2, PSA 95.78, QED 0.57
Compound (SMILES): c1nc(NCC2(N3CCOCC3)CCCCC2)c2ccsc2n1
InChIKey: FHUWTOCMPLTSLU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.47, ALogP 3.14, HBA 6, HBD 1, PSA 50.28, QED 0.93
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N2CCN(C)CC2)cc1C
InChIKey: CKUBMIHMUNSUCT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 298.41, ALogP 1.25, HBA 4, HBD 0, PSA 49.85, QED 0.84
Compound (SMILES): CCOc1ccc(-c2nnc(-c3cccs3)o2)cc1
InChIKey: MURZVQLEDFUGIZ-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 272.33, ALogP 3.86, HBA 5, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1CC(=O)n2ncnc2N1
InChIKey: ISSOIMRIVCOSBQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 275.24, ALogP 0.88, HBA 6, HBD 2, PSA 88.91, QED 0.85
Compound (SMILES): Cc1c(C(=O)O)oc2c1C(O)CC(C)(C)C2
InChIKey: LSTANEOPKBKSDR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 224.26, ALogP 2.29, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): COc1ccccc1-c1ncnn1-c1sc2c(c1C#N)CCCCC2
InChIKey: ZUQLAOGWTQLWOJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.45, ALogP 4.14, HBA 6, HBD 0, PSA 63.73, QED 0.67
Compound (SMILES): O=C(COc1ncnc2ccccc12)c1ccc(Cl)cc1
InChIKey: MSJLSEGZVNLAOJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 298.73, ALogP 3.54, HBA 4, HBD 0, PSA 52.08, QED 0.69
Compound (SMILES): COC(=O)c1c(N=C(S)NN2CCOCC2)sc2c1CCCC2
InChIKey: YFEVJWMPLGCKFG-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 355.49, ALogP 2.17, HBA 6, HBD 2, PSA 63.16, QED 0.38
Compound (SMILES): COc1cccc(NC(=O)CN(C)C(=O)CNC(=O)c2ccc3ccccc3c2)c1
InChIKey: KWIMDTZYIABOPE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 405.45, ALogP 2.68, HBA 4, HBD 2, PSA 87.74, QED 0.63
Compound (SMILES): Cc1ccc2cc3cc(C(=O)N4CCCCC4C)oc3nc2c1
InChIKey: SQPVZRRHEZGCAT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.38, ALogP 4.3, HBA 3, HBD 0, PSA 46.34, QED 0.67
Compound (SMILES): O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCc2ccccc2C1
InChIKey: VXLFBYLHKSKIFW-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 441.51, ALogP 1.96, HBA 6, HBD 0, PSA 92.83, QED 0.62
Compound (SMILES): COc1ccccc1C(=O)Nc1c(C(=O)Nc2ccc(C)cc2)oc2ccccc12
InChIKey: JHUZHSSWMUPSAO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.43, ALogP 5.25, HBA 4, HBD 2, PSA 80.57, QED 0.48
Compound (SMILES): Cc1cc(NC(=O)c2cc3ccccc3oc2=O)no1
InChIKey: PJZVVVWCZMUKMN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 270.24, ALogP 2.34, HBA 5, HBD 1, PSA 85.34, QED 0.72
Compound (SMILES): Cc1ncn(-c2ccccc2O)c1C
InChIKey: NHXCFCGLJUIIBK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 188.23, ALogP 2.19, HBA 3, HBD 1, PSA 38.05, QED 0.74
Compound (SMILES): CCn1cc(CNCc2cn(-c3ccccc3C)nc2-c2ccc(OC)c(F)c2)cn1
InChIKey: QMUMNUDQNJPSSV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 419.5, ALogP 4.5, HBA 6, HBD 1, PSA 56.9, QED 0.46
Compound (SMILES): COC(=O)c1ccc(COc2ccc(-c3nnn(CC(=O)NC(C)(C)C)n3)cc2)cc1
InChIKey: IBEYJQJIGQZOKV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 423.47, ALogP 2.62, HBA 8, HBD 1, PSA 108.23, QED 0.58
Compound (SMILES): O=C(CCCn1c(SCC(=O)c2ccc(F)cc2)nc2ccccc2c1=O)NCc1ccccc1
InChIKey: QDPVAICDBTWINB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 489.57, ALogP 4.61, HBA 6, HBD 1, PSA 81.06, QED 0.2
Compound (SMILES): CCn1c(C)cc(/C=C2\NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c1C
InChIKey: KRLRNWKLQODOPC-WQRHYEAKSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 380.45, ALogP 2.96, HBA 4, HBD 2, PSA 83.44, QED 0.62
Compound (SMILES): O=C(NCCS(=O)(=O)NCCc1ccccc1)c1ccccc1
InChIKey: PACYPUYXRBQMGZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.42, ALogP 1.58, HBA 3, HBD 2, PSA 75.27, QED 0.77
Compound (SMILES): COc1ccccc1N=C(S)NNC(=O)c1nn(C)c(C)c1Cl
InChIKey: DNDVNEXGLGWEFR-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 353.84, ALogP 2.24, HBA 5, HBD 3, PSA 80.54, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)CCC(=O)NCCc2cccc(C)c2)cc1
InChIKey: QOQSKENISVCKFY-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 361.46, ALogP 2.53, HBA 4, HBD 1, PSA 72.47, QED 0.78
Compound (SMILES): CCCC(=O)Nc1c(C(=O)N2CCN(c3ccccc3)CC2)oc2ccccc12
InChIKey: YQIINABKQLKXCF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.47, ALogP 4.13, HBA 4, HBD 1, PSA 65.79, QED 0.71
Compound (SMILES): COc1cccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3c([nH]c4ccccc43)c2=O)c1
InChIKey: HTHKWKDELOSYKP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 500.54, ALogP 4.34, HBA 8, HBD 2, PSA 107.47, QED 0.26
Compound (SMILES): Cc1cc(C)cc(Nc2c([N+](=O)[O-])nn(-c3ccc(Cl)cc3)[n+]2[O-])c1
InChIKey: BZDYLTMEJNLAGS-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 359.77, ALogP 3.43, HBA 6, HBD 1, PSA 99.93, QED 0.33
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2ccc(-c3ccc(O)nn3)s2)cc1
InChIKey: DNKFLFVJMHKERD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 391.47, ALogP 3.13, HBA 7, HBD 1, PSA 92.62, QED 0.69
Compound (SMILES): NC(=O)CSc1nc2ccc(NC(=O)COc3ccccc3Cl)cc2s1
InChIKey: CLSWSFBDJDJQHG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 407.9, ALogP 3.54, HBA 6, HBD 2, PSA 94.31, QED 0.58
Compound (SMILES): CCOc1ccc(NC(=O)CN(C)C(=O)c2c(-c3ccccc3)noc2C)cc1OCC
InChIKey: OQVVSZWAJQDFSL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 437.5, ALogP 4.16, HBA 6, HBD 1, PSA 93.9, QED 0.54
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1
InChIKey: FNILYFLGELSKIF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 403.53, ALogP 4.56, HBA 4, HBD 2, PSA 60.5, QED 0.67
Compound (SMILES): Br.CCOC(=O)CNC1=C2Sc3ncnc(N(C)C)c3N=C2CC(C)(C)C1
InChIKey: QXQWOPCFNQHMRO-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 375.5, ALogP 2.91, HBA 8, HBD 1, PSA 79.71, QED 0.63
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(=O)NCCSCc2ccco2)cc1
InChIKey: UKXFSHSCFVPTFZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 354.45, ALogP 2.31, HBA 5, HBD 2, PSA 88.41, QED 0.71
Compound (SMILES): CCN(C(S)=Nc1cccnc1)c1ccccc1
InChIKey: RHPSFFNWOPJXDH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 257.36, ALogP 3.53, HBA 2, HBD 1, PSA 28.49, QED 0.52
Compound (SMILES): O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1)c1cccs1
InChIKey: PHNXPNPKGXUOIE-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 419.55, ALogP 3.91, HBA 6, HBD 1, PSA 79.37, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)CC2Sc3ccccc3NC2=O)c(C)c1
InChIKey: JAZXGMOMEKJNCY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.42, ALogP 3.75, HBA 3, HBD 2, PSA 58.2, QED 0.9
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c1
InChIKey: NSQWRMOVQMQYBQ-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 524.64, ALogP 1.82, HBA 6, HBD 0, PSA 98.31, QED 0.57
Compound (SMILES): O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: IPNWDOHIKGMHRB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 547.08, ALogP 2.98, HBA 6, HBD 0, PSA 90.47, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c1
InChIKey: YGRYLBKTUYKLLR-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  7430 nM (pChEMBL 5.129000186920166)
Descriptors: MW 430.53, ALogP 3.36, HBA 5, HBD 1, PSA 92.78, QED 0.71
Compound (SMILES): C=CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1
InChIKey: OLIQXQGAPRVTEO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 326.36, ALogP 1.05, HBA 7, HBD 0, PSA 71.05, QED 0.66
Compound (SMILES): COc1ccc(C(=N)NOC(=O)Cc2ccccc2OC)cc1
InChIKey: NFUOEEKPIOSHOC-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 314.34, ALogP 2.32, HBA 5, HBD 2, PSA 80.64, QED 0.5
Compound (SMILES): O=S(=O)(c1ccc2[nH]c(Cc3cccc(C(F)(F)F)c3)nc2c1)N1CCOCC1
InChIKey: LRAOBVNYIDGHFN-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 425.43, ALogP 3.19, HBA 4, HBD 1, PSA 75.29, QED 0.7