lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)Cc2ccc(Cl)cc2Cl)ccc1Cl
InChIKey: UPZZBCDBMKMOQU-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 479.77, ALogP 3.62, HBA 5, HBD 1, PSA 92.78, QED 0.61
Compound (SMILES): CCn1c(C(=O)NC2CCC(C)CC2)cc2sccc21
InChIKey: URZBEQWOLVILCU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 290.43, ALogP 4.03, HBA 3, HBD 1, PSA 34.03, QED 0.91
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CCOc1ccccc1
InChIKey: OPBHUYOSWXPUKA-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 313.35, ALogP 3.27, HBA 4, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): CC(=O)N1CCC(=NNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1
InChIKey: AABCWKAVZKTWQL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 355.38, ALogP 0.65, HBA 7, HBD 2, PSA 148, QED 0.6
Compound (SMILES): COc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccc(OC)cc2)cc1
InChIKey: GKLLNLCYASOIIT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 406.44, ALogP 5.04, HBA 6, HBD 1, PSA 90.7, QED 0.3
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1cn(CCC(=O)O)nc1-c1ccc(OC)cc1
InChIKey: FCWHIELKFUQLGG-GXDHUFHOSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 369.38, ALogP 2.5, HBA 7, HBD 1, PSA 114.44, QED 0.43
Compound (SMILES): Cc1ccccc1CN1C(=O)c2ccccc2Sc2ccc(C(=O)NC3CCCC3)cc21
InChIKey: GZBWHVRXTBZBJK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 442.58, ALogP 5.98, HBA 3, HBD 1, PSA 49.41, QED 0.54
Compound (SMILES): COc1cccc(C2=NOC(C(=O)Nc3ccccc3SC)C2)c1
InChIKey: YPTXTVXKVQAMSD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 342.42, ALogP 3.55, HBA 5, HBD 1, PSA 59.92, QED 0.84
Compound (SMILES): Cc1nc(-c2ccccc2)nc2[nH]c(=O)n(-c3ccccc3)c(=O)c12
InChIKey: LVOZRTVLOLMHGN-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 330.35, ALogP 2.44, HBA 5, HBD 1, PSA 80.64, QED 0.61
Compound (SMILES): COc1ccc(CNC(=O)CCC2N=C3c4ccccc4N=C(SCc4cccc(F)c4)N3C2=O)cc1
InChIKey: SSHXKNIUTHDEPR-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 516.6, ALogP 4.82, HBA 6, HBD 1, PSA 83.36, QED 0.47
Compound (SMILES): N=C(NOC(=O)Cc1ccccc1)c1cccc(Br)c1
InChIKey: WPEQRKAXCBGKKF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 333.19, ALogP 3.06, HBA 3, HBD 2, PSA 62.18, QED 0.52
Compound (SMILES): COc1cc(/C=C2\C(=O)N(c3ccc(NC(C)=O)cc3)N=C2c2ccccc2)ccc1O
InChIKey: WIJRTCUVGNJOPY-STZFKDTASA-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 427.46, ALogP 4.19, HBA 5, HBD 2, PSA 91.23, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)CN(c1ccc3ccccc3n1)CC2
InChIKey: BSFWGAXBDAOEPJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 320.39, ALogP 3.81, HBA 4, HBD 0, PSA 34.59, QED 0.73
Compound (SMILES): COc1cccc(Nc2ncc3nc(-c4cccs4)c(=O)n(Cc4cccs4)c3n2)c1
InChIKey: PJOVOTBXXZDMEG-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 447.55, ALogP 4.78, HBA 9, HBD 1, PSA 81.93, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1
InChIKey: FVBUBXUOSHPYBX-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 352.42, ALogP 4.26, HBA 4, HBD 2, PSA 67.43, QED 0.72
Compound (SMILES): CN1CCN(c2cc(N3CCN(C(=O)c4ccco4)CC3)c3c4c(onc24)-c2ccccc2C3=O)CC1
InChIKey: SSPAGYLQXGWJSA-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 497.56, ALogP 3.35, HBA 8, HBD 0, PSA 86.27, QED 0.38
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1
InChIKey: KHCKFJXYWAIOFV-LFIBNONCSA-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 478.51, ALogP 4.61, HBA 7, HBD 1, PSA 106.24, QED 0.29
Compound (SMILES): CCOc1ccc(N2C(=O)S/C(=C\c3ccc(O)c(OCC)c3)C2=O)cc1
InChIKey: ZOSLDNIESADKSQ-PDGQHHTCSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.44, ALogP 4.43, HBA 6, HBD 1, PSA 76.07, QED 0.74
Compound (SMILES): Cl.OC(COc1ccc2ccccc2c1)CN1CCOCC1
InChIKey: XBNWBUPHURMDAP-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 287.36, ALogP 1.91, HBA 4, HBD 1, PSA 41.93, QED 0.91
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)no2)cc1
InChIKey: UWPVCRCVQCPTCT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 318.38, ALogP 4.24, HBA 3, HBD 0, PSA 46.34, QED 0.71
Compound (SMILES): CC(C)NC(=O)CC(=O)NN=C1CCCCC1
InChIKey: NPBBLIKFLHXCBQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 239.32, ALogP 1.34, HBA 3, HBD 2, PSA 70.56, QED 0.57
Compound (SMILES): CCC(C(=O)NC1CCC(C)CC1)n1nc(C)c2sc3ccccc3c2c1=O
InChIKey: NTBWKIMWANLYSU-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 397.54, ALogP 4.57, HBA 5, HBD 1, PSA 63.99, QED 0.7
Compound (SMILES): Cc1cc(NC(=O)c2ccc3c(c2)N(Cc2cccc(Cl)c2)C(=O)c2ccccc2[S+]3[O-])ccc1Br
InChIKey: MFWGDXOERABKIR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 579.9, ALogP 6.99, HBA 3, HBD 1, PSA 72.47, QED 0.26
Compound (SMILES): CN(C)c1nc2n(c(=S)n1)CCS2
InChIKey: HYNCORWTOFTZSS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 214.32, ALogP 1.18, HBA 6, HBD 0, PSA 33.95, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: ZMHOJJPSAZCIFE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 446.53, ALogP 2.18, HBA 6, HBD 1, PSA 94.17, QED 0.7
Compound (SMILES): O=C(NCCSCc1ccco1)Nc1ccccc1
InChIKey: TVWWSOIFPKTJAS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 276.36, ALogP 3.33, HBA 3, HBD 2, PSA 54.27, QED 0.8
Compound (SMILES): CC(C)CNC(=S)NC(=O)c1ccc(Cl)cc1Cl
InChIKey: XVGIBMLXIPQOFR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 305.23, ALogP 3.25, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CCOc1ccc(NC(=O)Cc2nnc(SCC(=O)N3CCOCC3)n2C)cc1
InChIKey: HXQSONDKUPVTIL-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 419.51, ALogP 1.35, HBA 8, HBD 1, PSA 98.58, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccccc2OC(F)F)cc1
InChIKey: JMIYFUZGRMPSPL-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 428.41, ALogP 2.06, HBA 6, HBD 2, PSA 110.8, QED 0.59
Compound (SMILES): N#CCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(N3CCOCC3)nc21
InChIKey: PKEOVUCLDMORNJ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 396.84, ALogP 2.26, HBA 8, HBD 0, PSA 96.93, QED 0.67
Compound (SMILES): COc1cc(O)c(C(CC(=O)N2CCCC(C)C2)c2ccc3c(c2)OCO3)c(OC)c1
InChIKey: ISXDTMVXKAPUDE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 427.5, ALogP 3.92, HBA 6, HBD 1, PSA 77.46, QED 0.75
Compound (SMILES): CNc1oc(Cc2cccc3ccccc23)nc1C#N
InChIKey: OGTJYRJYARNVAZ-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 263.3, ALogP 3.33, HBA 4, HBD 1, PSA 61.85, QED 0.79
Compound (SMILES): O=C1Nc2cc(C(=O)NCCCN3CCCC3)ccc2S/C1=C\c1ccccc1
InChIKey: YIODTSALUWLVEW-QNGOZBTKSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 407.54, ALogP 3.99, HBA 4, HBD 2, PSA 61.44, QED 0.56
Compound (SMILES): CC1=C(C(=O)OCC(C)C)C(c2cc3c(cc2Br)OCO3)NC(=O)N1C
InChIKey: JDZXOFUYCFMXGR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.28, ALogP 3.35, HBA 5, HBD 1, PSA 77.1, QED 0.75
Compound (SMILES): CCCn1c(N2CCN(C(=O)N3CCCCC3)CC2)nc2ccccc21.Cl
InChIKey: FKSLLOHRDGNTDJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.49, ALogP 3.17, HBA 4, HBD 0, PSA 44.61, QED 0.85
Compound (SMILES): CC(C)(C)n1nnnc1C(c1ccccc1F)N(Cc1ccco1)CC1CCCO1
InChIKey: YUEHBYHERLEJFD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 413.5, ALogP 3.93, HBA 7, HBD 0, PSA 69.21, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)C=C2
InChIKey: ZRRGOUHITGRLBA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 91999.7 nM (pChEMBL 4.039999961853027)
Descriptors: MW 211.2, ALogP 1.35, HBA 4, HBD 0, PSA 77.28, QED 0.52
Compound (SMILES): O=C(NCCc1ccc(F)cc1)c1[nH]nc2ccccc12
InChIKey: NJNLSGPSIZXUHL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 283.31, ALogP 2.67, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): COc1ccccc1CNC(=O)CSc1ccc(-c2ccccn2)nn1
InChIKey: XQUIESOWUCPTKC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 366.45, ALogP 2.96, HBA 6, HBD 1, PSA 77, QED 0.65
Compound (SMILES): Cc1cccnc1NC(=O)CSc1nnc(COc2ccc(C(C)C)cc2)n1C
InChIKey: OPRZPAVQFPWUCM-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 411.53, ALogP 3.95, HBA 7, HBD 1, PSA 81.93, QED 0.57
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCCCn3c(=O)[nH]c4ccsc4c3=O)CC2)cc1
InChIKey: QOSMBLKSKMBPJS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 442.54, ALogP 2.28, HBA 7, HBD 1, PSA 87.64, QED 0.57
Compound (SMILES): CC(C)CCNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIKey: FVRXTZNXHBEBBK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.49, ALogP 3.21, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): COc1cccc(/C=C2\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)c1OC
InChIKey: FWZXAFVNVQVFNB-PTNGSMBKSA-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 415.49, ALogP 3.73, HBA 6, HBD 1, PSA 76.07, QED 0.57
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)n2-c2ccccc2)cc1
InChIKey: WPEUIMPLAXXDDP-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 419.94, ALogP 5.87, HBA 5, HBD 0, PSA 47.78, QED 0.29
Compound (SMILES): CC(C)CNC(=O)NC(=O)COc1ncnc2sccc12
InChIKey: NSHQIBBAJXSWAN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 308.36, ALogP 1.55, HBA 6, HBD 2, PSA 93.21, QED 0.87
Compound (SMILES): CCN1CCN(CC(=O)Nc2sc3c(c2C#N)CCC3)CC1
InChIKey: ZQANQZLXKMYHOU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.45, ALogP 1.68, HBA 5, HBD 1, PSA 59.37, QED 0.92
Compound (SMILES): O=C(COC(=O)c1ccco1)c1ccc2ccccc2c1
InChIKey: UPNRZEIUEBUTFM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 280.28, ALogP 3.47, HBA 4, HBD 0, PSA 56.51, QED 0.54
Compound (SMILES): Cc1ccc(NCc2nc3ccccc3n2CCOc2ccccc2)cc1
InChIKey: JYMNKQGRBJXPFR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.46, ALogP 5.04, HBA 4, HBD 1, PSA 39.08, QED 0.5
Compound (SMILES): O=C(CCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccccc1Cl
InChIKey: JBLLRHPBBBACLD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.78, ALogP 3.39, HBA 6, HBD 1, PSA 115.61, QED 0.32
Compound (SMILES): CN(Cc1nccn1C)C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1
InChIKey: JEKCGXCSVDMSIW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 378.41, ALogP 3.56, HBA 5, HBD 0, PSA 64.16, QED 0.53
Compound (SMILES): O=C(Nc1cccc(O)c1)C(=O)Nc1ccccn1
InChIKey: CSFSBBOINZNDGR-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 2266, 1721, 1379 ]
Measurement: Potency = 20575 nM (pChEMBL 4.690000057220459)
Descriptors: MW 257.25, ALogP 1.36, HBA 4, HBD 3, PSA 91.32, QED 0.71
Compound (SMILES): Cc1ccc(C(=N)NOC(=O)/C=C/c2ccccc2)cc1
InChIKey: YBYUBGJBSDTYAN-FMIVXFBMSA-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 280.33, ALogP 3.08, HBA 3, HBD 2, PSA 62.18, QED 0.39
Compound (SMILES): COC(=O)c1ccccc1NC(=O)COc1ccccc1
InChIKey: DJNDEMVSWNRGSC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.3, ALogP 2.49, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc2c(=O)[nH]c3c(C(=O)NCC4CCCO4)sc(=S)n3c2c1
InChIKey: MECXGYRSDFGDBY-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK). (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 37547.1 nM (pChEMBL 4.420000076293945)
Descriptors: MW 508.63, ALogP 3.45, HBA 7, HBD 3, PSA 104.7, QED 0.33
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@@H](c1ccc(OC)c(OC)c1)[C@H](O)C2
InChIKey: GKPNPQODFXMCGO-KUHUBIRLSA-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 346.38, ALogP 2.76, HBA 6, HBD 1, PSA 66.38, QED 0.9
Compound (SMILES): O=C(c1cnc(N2CCCCC2)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1
InChIKey: MYCBZNRUIXKAMT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 418.52, ALogP 4.33, HBA 4, HBD 0, PSA 39.68, QED 0.63
Compound (SMILES): C=CCNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1
InChIKey: KWSVYAVAJMLOSU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.47, ALogP 2.67, HBA 4, HBD 2, PSA 87.74, QED 0.66
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C(/CC)Nc2ccc(N(CC)CC)cc2)C1=O
InChIKey: GJGHQVXAHIPWOE-WUKNDPDISA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.45, ALogP 2.87, HBA 5, HBD 2, PSA 81.75, QED 0.42
Compound (SMILES): CC1Sc2ccc(S(=O)(=O)N3CCC(C(=O)NCC(C)c4ccccc4)CC3)cc2NC1=O
InChIKey: DKBLVKXDEDBNMJ-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 487.65, ALogP 3.44, HBA 5, HBD 2, PSA 95.58, QED 0.65
Compound (SMILES): CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CNC(=O)c1ccc2ccccc2c1
InChIKey: WSDGXGOGPCKJPR-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 444.32, ALogP 3.97, HBA 3, HBD 2, PSA 78.51, QED 0.6
Compound (SMILES): O=C(NCCc1csc(-c2cccnc2)n1)c1ccc(Br)o1
InChIKey: YVKGKOLEHWFHQS-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 378.25, ALogP 3.53, HBA 5, HBD 1, PSA 68.02, QED 0.74
Compound (SMILES): Cc1oc2c(c1C(=O)NCCCC(=O)O)CCCC2
InChIKey: JDYVVIFWXCTKNH-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 265.31, ALogP 2.06, HBA 3, HBD 2, PSA 79.54, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(CN3CCCC(C)C3)nc3ccccc32)cc1
InChIKey: BVXMDSNCCAOGSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 383.52, ALogP 3.81, HBA 5, HBD 0, PSA 55.2, QED 0.69
Compound (SMILES): O=C(c1cccs1)N1CCC(c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)CC1
InChIKey: WWKBPPORZVIYJK-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 7091 nM (pChEMBL 5.150000095367432)
Descriptors: MW 454.94, ALogP 3.71, HBA 8, HBD 1, PSA 97.03, QED 0.5
Compound (SMILES): COc1ccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: KBKTWFGSMMBTFI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.97, ALogP 3.86, HBA 4, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): COCCC(=O)N1CCC(Oc2ccc(C(=O)NC3CCCCC3)cc2)CC1
InChIKey: BBOYRSKWSQPUIB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 388.51, ALogP 3.16, HBA 4, HBD 1, PSA 67.87, QED 0.78
Compound (SMILES): Cc1c(C)n(Cc2ccccc2)c2ncnc(NCCN(C)C)c12
InChIKey: CFQQSBRCCZTGGS-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 323.44, ALogP 3.07, HBA 5, HBD 1, PSA 45.98, QED 0.76
Compound (SMILES): CC(C)C(=O)Nc1nnc(-c2ccccc2)o1
InChIKey: GDVOYKWIOAQFKF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 231.25, ALogP 2.33, HBA 4, HBD 1, PSA 68.02, QED 0.88
Compound (SMILES): O=C(CSCc1nc2ccccc2[nH]1)Nc1ccc2ccccc2c1
InChIKey: UCPAPCWOXXMNFC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 347.44, ALogP 4.59, HBA 3, HBD 2, PSA 57.78, QED 0.56
Compound (SMILES): O=C(O)/C=C\C(=O)Nc1ccccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: XPGZJKCKRXPGJI-KTKRTIGZSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 413.86, ALogP 2.88, HBA 4, HBD 2, PSA 89.95, QED 0.74
Compound (SMILES): COc1cccc(-c2sc3ccc(OC)cc3c2C#CCCO)c1
InChIKey: ZDKKMZHRVYNPNE-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.43, ALogP 4.32, HBA 4, HBD 1, PSA 38.69, QED 0.72
Compound (SMILES): CCCN(CC1CC1)C(=O)CSc1ncnc2sccc12
InChIKey: BVQOVUVCWVBRGO-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 321.47, ALogP 3.43, HBA 5, HBD 0, PSA 46.09, QED 0.58
Compound (SMILES): Cc1nnc(SCC(=O)c2ccc(C(C)C)cc2)s1
InChIKey: RXLQCIXZUVOSII-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 292.43, ALogP 3.94, HBA 5, HBD 0, PSA 42.85, QED 0.62
Compound (SMILES): FC(F)(F)c1cc(-c2ccccc2)nc(N2CCCCC2)n1
InChIKey: RSNMKALYDFYCHF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.32, ALogP 4.15, HBA 3, HBD 0, PSA 29.02, QED 0.83
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(N3CCC(C(=O)OCC)CC3)C2=O)cc1
InChIKey: WLRBRLHIZWBIQE-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 388.46, ALogP 2.38, HBA 6, HBD 0, PSA 76.15, QED 0.53
Compound (SMILES): CC(=O)N1CCC(C(=O)Nc2ccccc2)(N(Cc2ccccc2)C(=O)c2cccnc2)CC1
InChIKey: LGHTUAVVUBATLM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 456.55, ALogP 3.74, HBA 4, HBD 1, PSA 82.61, QED 0.61
Compound (SMILES): CCOc1ccc2c(c1)S/C(=C\c1cccs1)C(=O)N2
InChIKey: OGMGVTYAWCGHHP-ZROIWOOFSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 303.41, ALogP 4.23, HBA 4, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): COC(=O)[C@H](C)NC(=O)/C=C/c1ccc(OC)cc1
InChIKey: YKZMHVPGTNLKJU-ZKXNXJMVSA-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 263.29, ALogP 1.39, HBA 4, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): CCCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: SZNMBZTVGLKOCT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.39, ALogP 1.45, HBA 4, HBD 1, PSA 75.71, QED 0.89
Compound (SMILES): N#C/C(=C\c1ccc(OC(=O)c2cccs2)cc1)c1nc2ccccc2[nH]1
InChIKey: VREDDKIROIPOFU-NTCAYCPXSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.42, ALogP 4.91, HBA 5, HBD 1, PSA 78.77, QED 0.31
Compound (SMILES): COc1ccc(-c2oc3ncnc(NCCCO)c3c2-c2ccc(OC)cc2)cc1
InChIKey: NPOZFKXPQMRTAM-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 405.45, ALogP 4.37, HBA 7, HBD 2, PSA 89.64, QED 0.42
Compound (SMILES): O=C(CCl)Nc1ccc(Sc2ccc(NC(=O)CCl)cc2)cc1
InChIKey: BNJPNTRUYDXTGI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.27, ALogP 4.19, HBA 3, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): O=C(Cn1ncc(Cl)c(Cl)c1=O)N1CCc2ccccc21
InChIKey: PNDJSCUNXBXHJX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.17, ALogP 2.14, HBA 4, HBD 0, PSA 55.2, QED 0.85
Compound (SMILES): COC(=O)c1cc2occc2n1CC(=O)Nc1ccc(C)cc1Cl
InChIKey: COOFFMILKQOHAR-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.77, ALogP 3.62, HBA 5, HBD 1, PSA 73.47, QED 0.73
Compound (SMILES): CCc1cccc(CC)c1NC(=O)Cn1nnc2sc(-c3ccccc3)cc2c1=O
InChIKey: ZSLDOCAUYBGVCT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 418.52, ALogP 4.28, HBA 6, HBD 1, PSA 76.88, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)C(c1cc3ccccc3oc1=O)=NC(C)(C)C2
InChIKey: SNICUMZYPOCXCO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.41, ALogP 3.98, HBA 5, HBD 0, PSA 61.03, QED 0.66