lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1cccnc1
InChIKey: DVSVJYZIUSDAKI-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. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 375.45, ALogP 1.34, HBA 5, HBD 1, PSA 88.6, QED 0.85
Compound (SMILES): C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1/C=C/c1ccccc1OC
InChIKey: DMBUKPASTZSSQC-MDZDMXLPSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 398.48, ALogP 3.42, HBA 6, HBD 0, PSA 68.2, QED 0.54
Compound (SMILES): CCN1C(=O)CC(N2CCN(c3ccc(OC)cc3)CC2)C1=O
InChIKey: PTCWQTALOCFFBH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.39, ALogP 0.96, HBA 5, HBD 0, PSA 53.09, QED 0.77
Compound (SMILES): CCn1cc2nc(SCC(=O)Nc3ccc(C)cc3C)n(Cc3ccc(C)cc3)c(=O)c2n1
InChIKey: FVCCFYNXPSDMKJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 461.59, ALogP 4.32, HBA 7, HBD 1, PSA 81.81, QED 0.33
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1nccs1)c1ccccc1
InChIKey: XVONGFSMQDBNKV-JTQLQIEISA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.4, ALogP 2.61, HBA 5, HBD 3, PSA 99.77, QED 0.66
Compound (SMILES): Cc1ccc2oc(Nc3nc(C)c(C)c(C)n3)nc2c1
InChIKey: STPKWNFZSPUDJN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 268.32, ALogP 3.6, HBA 5, HBD 1, PSA 63.84, QED 0.77
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(Sc1cccc[n+]1[O-])c1ccccc1
InChIKey: OIRIKUVCVWIMNW-UHFFFAOYSA-N
Target: Phosphatidylcholine transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKL6
Assay: Inhibition of N-terminal His-tagged human PC-TP expressed in Escherichia coli using NBD-PC and donor and acceptor small unilamellar vesicles by fluorescence quench assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.86, ALogP 5.46, HBA 3, HBD 1, PSA 56.04, QED 0.33
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1sc2nc3c(cc2c1N)N1CCC3CC1
InChIKey: PZQIKQAAFQWRDM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 414.92, ALogP 4.49, HBA 6, HBD 2, PSA 80.48, QED 0.66
Compound (SMILES): Cc1ccc(C2C3C(=O)N(c4ccc(C)cc4)C(=O)C3N3CCCN23)cc1
InChIKey: CCKGUXVAMPSUSD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.45, ALogP 2.84, HBA 4, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCOc1ccc(C)cc1
InChIKey: BHLYTOZZVRGTBW-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 408.42, ALogP 4.27, HBA 3, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)NNC(=O)COc2cc(C)ccc2C)cc1
InChIKey: MTIUZLUDUGVTIW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.42, ALogP 2.49, HBA 4, HBD 3, PSA 96.53, QED 0.68
Compound (SMILES): O=C1C=C(O)CC(c2ccc3c(c2)OCO3)C1n1cncn1
InChIKey: NKLXQSXGCPFUTE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 299.29, ALogP 1.75, HBA 7, HBD 1, PSA 86.47, QED 0.91
Compound (SMILES): CCc1ccccc1NC(=O)C1C(c2ccccc2)C1(Cl)Cl
InChIKey: QQAFPMSTDLZFFD-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.25, ALogP 4.78, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): COc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccccc2)cc1OC
InChIKey: TVTSBOYYILDJMH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 490.6, ALogP 3.54, HBA 7, HBD 1, PSA 98.08, QED 0.39
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(C)cc2)c2ncccc2c1
InChIKey: HKRNYOZJJMFDBV-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 328.39, ALogP 3.35, HBA 4, HBD 1, PSA 68.29, QED 0.8
Compound (SMILES): CC(Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: ZRBMVJIKEOJJBU-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. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.46, ALogP 2.11, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): Nc1nc2ccc(Oc3ccccc3)cc2s1
InChIKey: AGCIBKULIKCGAH-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 242.3, ALogP 3.67, HBA 4, HBD 1, PSA 48.14, QED 0.75
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2cc(OC)ccc2OC)cc1
InChIKey: ITEAHPSQJUWGMG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 321.4, ALogP 3.07, HBA 4, HBD 1, PSA 64.63, QED 0.89
Compound (SMILES): Clc1ccc(C2=CC(c3ccco3)n3ncnc3N2)cc1
InChIKey: KIIANFDRGBARDY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.73, ALogP 3.58, HBA 5, HBD 1, PSA 55.88, QED 0.79
Compound (SMILES): CCCc1c(C(=O)Nc2ccc(F)cc2)cnn1-c1ccccc1
InChIKey: IDZCUCNCGJTPLO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 323.37, ALogP 4.22, HBA 3, HBD 1, PSA 46.92, QED 0.76
Compound (SMILES): CCCN(C(=O)c1cc(CC)c(C)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: AFHZSXWNFMKEEJ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 426.54, ALogP 3.16, HBA 6, HBD 2, PSA 101.19, QED 0.61
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C/C1CC=CCC1
InChIKey: RWRHFNFMKNPHAB-JYRVWZFOSA-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 304.19, ALogP 4.14, HBA 1, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): CC(C)c1ccc(-n2cccc2/C=C2/C(=N)N3C=CSC3=NC2=O)cc1
InChIKey: BFQYLNPRCOXWBX-VYNINBICSA-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 362.46, ALogP 4.38, HBA 4, HBD 1, PSA 61.45, QED 0.82
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)NCc2ccco2)c(C)n1Cc1ccccc1
InChIKey: QMTXHSKEFZLABF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.44, ALogP 3.85, HBA 5, HBD 1, PSA 73.47, QED 0.63
Compound (SMILES): COc1ccc(CNCc2cccc(OC)c2OC)cc1Br.O=C(O)C(=O)O
InChIKey: MSMIUZOTNBVWBU-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.26, ALogP 3.76, HBA 4, HBD 1, PSA 39.72, QED 0.81
Compound (SMILES): COc1cc(CN2CCNC(=O)C2CC(=O)NCCCN2CCOCC2)cc(OC)c1
InChIKey: QEGJHCZLYZXZAC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 434.54, ALogP 0.23, HBA 7, HBD 2, PSA 92.37, QED 0.51
Compound (SMILES): Cc1cccc(Nc2ccc(NCc3ccccc3)nn2)c1
InChIKey: JTLGFZXBDLXFRX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.37, ALogP 4.14, HBA 4, HBD 2, PSA 49.84, QED 0.74
Compound (SMILES): O[C@@H]1COC(Nc2ccc(N=Nc3ccccc3)cc2)C[C@@H]1O
InChIKey: MKDQKKFKZDPVME-RTKIROINSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 313.36, ALogP 2.98, HBA 6, HBD 3, PSA 86.44, QED 0.76
Compound (SMILES): COc1cccc(N2CCN(C(=O)c3ccc(C)c(NC(=O)c4nsc5ccccc45)c3)CC2)c1
InChIKey: FIPYTKVSVTUDNJ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 486.6, ALogP 4.83, HBA 6, HBD 1, PSA 74.77, QED 0.44
Compound (SMILES): Cc1cc(C)nc(Nc2cccc3ccccc23)n1
InChIKey: ZMLYTRIRFMMEHB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 249.32, ALogP 3.99, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): Fc1ccc(C(CCN2CCOCC2)c2ccc(Cl)cc2)cc1
InChIKey: HXIGEHGZVUBWJV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 333.83, ALogP 4.33, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)C1CCCN(C(=O)Cn2cncn2)C1
InChIKey: WOYXNAZQBCOXDZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.44, ALogP 3.07, HBA 5, HBD 0, PSA 68.09, QED 0.64
Compound (SMILES): CCCC[C@@H](CNC)NC[C@H](Cc1ccc(O)cc1)NCCc1ccc(OCC)cc1
InChIKey: UKJJBOIZPUYFDB-ZEQRLZLVSA-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 427.63, ALogP 3.9, HBA 5, HBD 4, PSA 65.55, QED 0.33
Compound (SMILES): Cc1ccc2cc(CN(C(=O)c3ccco3)c3cccc(C)c3C)c(O)nc2c1
InChIKey: NWQJXSXEKOCQNX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.45, ALogP 5.31, HBA 4, HBD 1, PSA 66.57, QED 0.52
Compound (SMILES): Cc1ccc(OCCSc2nc3ccccc3n2CC(=O)O)cc1C
InChIKey: IVYPRUOVYMOVMU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.45, ALogP 3.91, HBA 5, HBD 1, PSA 64.35, QED 0.51
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)C1CCCN(c2ncccn2)C1
InChIKey: BJRZPNPEJRGYAK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.37, ALogP 3.03, HBA 4, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): CCOC(=O)/C(C#N)=C1/SC(C)C(=O)N1c1ccc(Br)cc1
InChIKey: RYZRWXIPTKSDRT-WYMLVPIESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 381.25, ALogP 3.22, HBA 5, HBD 0, PSA 70.4, QED 0.46
Compound (SMILES): Cc1ccc(-n2nnc(-c3cccnc3Cl)n2)cc1
InChIKey: RCEMVBIZOPRKNR-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.71, ALogP 2.69, HBA 5, HBD 0, PSA 56.49, QED 0.67
Compound (SMILES): CC(OC(=O)C1CCC1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: QJWYTAZKFWDBPI-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 316.18, ALogP 3.66, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): Cc1ccnc(NC(=O)c2ccc(S(=O)(=O)c3ccccc3)cc2)c1
InChIKey: AQSCYVNHGFZPJR-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 352.42, ALogP 3.48, HBA 4, HBD 1, PSA 76.13, QED 0.78
Compound (SMILES): COC(=O)Cn1ccc(N(C)C)c(C#N)c1=O
InChIKey: COSDPQIVGBHNIK-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  4074.88 nM (pChEMBL 5.389999866485596)
Descriptors: MW 235.24, ALogP -0.04, HBA 6, HBD 0, PSA 75.33, QED 0.69
Compound (SMILES): CCc1ccccc1NC(=O)C(Cc1ccccc1)c1nn[nH]n1
InChIKey: AGPPMTWNXQCTHM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 321.38, ALogP 2.73, HBA 4, HBD 2, PSA 83.56, QED 0.73
Compound (SMILES): O=c1[nH][nH]c(=O)c2c(NS(=O)(=O)c3ccccc3)cccc12
InChIKey: RGFZMJMCTDBGBG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 317.33, ALogP 1.02, HBA 4, HBD 3, PSA 111.89, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: YIOKCFHYBLQBAG-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 484.58, ALogP 1.69, HBA 5, HBD 3, PSA 120.6, QED 0.44
Compound (SMILES): Sc1nnc(-c2ccc3ccccc3n2)n1-c1ccc2c(c1)OCCO2
InChIKey: IVODDBAZEHPKAK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.41, ALogP 3.54, HBA 7, HBD 1, PSA 62.06, QED 0.55
Compound (SMILES): COc1ccc(/C(C#N)=C/c2c(-c3ccc(Cl)cc3)nc3c(C)cccn23)cc1
InChIKey: CXZNUFZGJWRPPZ-XMHGGMMESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.88, ALogP 6.04, HBA 4, HBD 0, PSA 50.32, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC)C(C)N(CC(=O)Nc1ccc(S(=O)(=O)N3CCCC3)cc1)CC2
InChIKey: YENDYKBMEPYAKM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 473.6, ALogP 3.05, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): COc1cccc(-c2csc(N3CCN(C(S)=Nc4ccc(Cl)cc4)CC3)n2)c1
InChIKey: QXAYFXNFJKPWLE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 445.01, ALogP 5.21, HBA 5, HBD 1, PSA 40.96, QED 0.34
Compound (SMILES): NN=C1c2cc([N+](=O)[O-])ccc2-c2ccc([N+](=O)[O-])cc21
InChIKey: VZLIAUMILWKJOL-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 284.23, ALogP 2.19, HBA 6, HBD 1, PSA 124.66, QED 0.44
Compound (SMILES): CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)CC)C(c3ccccc3)C2)c1
InChIKey: NDIRUCZKLAIEJB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 421.54, ALogP 2.95, HBA 5, HBD 1, PSA 95.91, QED 0.74
Compound (SMILES): N#CCCN1CCn2c1nc1ccccc12
InChIKey: KAVOXZSLYSZGMY-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 212.26, ALogP 1.77, HBA 4, HBD 0, PSA 44.85, QED 0.76
Compound (SMILES): CC(C)c1cc(C(C)C)n2nc(N)nc2n1
InChIKey: LJWAGOXLIUMUGK-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 219.29, ALogP 1.95, HBA 5, HBD 1, PSA 69.1, QED 0.84
Compound (SMILES): O=C(CNc1ccc(Br)cc1)c1ccc(O)cc1
InChIKey: GZYDJAASVJSDPP-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 306.16, ALogP 3.45, HBA 3, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HIANUINTBTXJSV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.88, ALogP 4.62, HBA 3, HBD 1, PSA 66.48, QED 0.63
Compound (SMILES): Cn1c(N)c(Br)c(-c2ccc(F)cc2)c(C#N)c1=O
InChIKey: ADQPDQYZTDSRTN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 322.14, ALogP 2.41, HBA 4, HBD 1, PSA 71.81, QED 0.88
Compound (SMILES): Cc1ccc2oc(Nc3nc(C)cc(C)n3)nc2c1
InChIKey: UPYSYBCHRYJIAH-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 254.29, ALogP 3.29, HBA 5, HBD 1, PSA 63.84, QED 0.76
Compound (SMILES): COC(=O)c1c(Sc2ccccc2)c2ccccc2n1C
InChIKey: USZSCCKZMGCWID-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.38, ALogP 4.12, HBA 4, HBD 0, PSA 31.23, QED 0.68
Compound (SMILES): COc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2COc2ccc3c(C)cc(=O)oc3c2)c(OC)c1
InChIKey: SQTGZFQSPLWESV-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 545.59, ALogP 4.95, HBA 8, HBD 0, PSA 96.67, QED 0.29
Compound (SMILES): CCN1CCN(c2nc3ccccc3s2)CC1
InChIKey: RRQBCJDYYQAJST-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 247.37, ALogP 2.44, HBA 4, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): Cc1cccc2cc(CN(C(=O)c3cccs3)c3ccccc3)c(O)nc12
InChIKey: BXMXKDGPHFNNRJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 374.46, ALogP 5.16, HBA 4, HBD 1, PSA 53.43, QED 0.54
Compound (SMILES): CC1CCCC(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)C1C
InChIKey: ZBKUHMZZMFGGLW-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 419.53, ALogP 3.42, HBA 3, HBD 2, PSA 78.51, QED 0.73
Compound (SMILES): COc1ccc(OC2C(O)COC2/C=C/C#Cc2ccccc2)cc1
InChIKey: LNWBWFOEZWHHBR-UXBLZVDNSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 336.39, ALogP 2.81, HBA 4, HBD 1, PSA 47.92, QED 0.87
Compound (SMILES): O=C1CC(c2cc(Br)ccc2F)c2cc3c(cc2N1)CCC3
InChIKey: BPYZYGMZONKYEK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 360.23, ALogP 4.55, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Br)cc2F)sc2ncnc(N(C)C3CCCCC3)c12
InChIKey: RMPZEMYYCUNDBY-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 477.4, ALogP 5.92, HBA 5, HBD 1, PSA 58.12, QED 0.51
Compound (SMILES): NNC(=O)CCN1CCCCC1
InChIKey: AWVBNMXEAMVLLQ-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 171.24, ALogP -0.15, HBA 3, HBD 2, PSA 58.36, QED 0.35
Compound (SMILES): COc1cccc(N2CCN(c3[nH]cnc4c5ccccc5nc3-4)CC2C)c1
InChIKey: FWTKCGPBIORMCU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.46, ALogP 3.79, HBA 5, HBD 1, PSA 57.28, QED 0.59
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3cc(OC)ccc3OC)o2)CC1
InChIKey: YQHGGHGIVDWCTA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 436.49, ALogP 2.15, HBA 9, HBD 0, PSA 107.23, QED 0.6
Compound (SMILES): NC(=O)CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Br)cc1
InChIKey: HVXGCYINOFQHNK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 443.3, ALogP 3.11, HBA 7, HBD 1, PSA 116.4, QED 0.58
Compound (SMILES): CCOC(=O)NC(Nc1sc2c(c1C(=O)OC)CCN(C)C2)(C(F)(F)F)C(F)(F)F
InChIKey: JIAJBJBNSNDVEB-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 463.4, ALogP 3.5, HBA 7, HBD 2, PSA 79.9, QED 0.4
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)NCCC2=CCCCC2)c1
InChIKey: AUTAHAXBVMFIRR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.43, ALogP 2.87, HBA 4, HBD 1, PSA 64.63, QED 0.78
Compound (SMILES): CCC(=O)Nc1ccc(Cl)c(NC(=O)c2cccc(OC)c2)c1
InChIKey: QQDOZHCUHQQSEW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.79, ALogP 3.95, HBA 3, HBD 2, PSA 67.43, QED 0.87
Compound (SMILES): Cc1ccccc1-c1nc(C[S+]([O-])CC(=O)NCCc2ccc(Cl)cc2)c(C)o1
InChIKey: ZZJHRJJRZLQDIR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 430.96, ALogP 4.22, HBA 4, HBD 1, PSA 78.19, QED 0.54
Compound (SMILES): CCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1OC
InChIKey: DTDBQOWRXJBRLO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.42, ALogP 2.22, HBA 4, HBD 1, PSA 75.71, QED 0.9
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(-c4ccccc4)noc3C)CC2)cc1
InChIKey: RBGRSUNJQXYHIQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.51, ALogP 2.81, HBA 6, HBD 0, PSA 92.95, QED 0.6
Compound (SMILES): COc1cc(OC)cc(C(=O)NCC(=O)OCc2nc3ccccc3s2)c1
InChIKey: XIAYOMGJJOAMNX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.43, ALogP 2.79, HBA 7, HBD 1, PSA 86.75, QED 0.63
Compound (SMILES): Cc1cc(NC(=O)c2ccccc2)no1
InChIKey: PYYNRSJHYPEMOS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 202.21, ALogP 2.24, HBA 3, HBD 1, PSA 55.13, QED 0.81
Compound (SMILES): Cc1cccc(C(=N)NOC(=O)c2ccccc2Cl)c1
InChIKey: PBPHWAZHNJITCM-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 288.73, ALogP 3.34, HBA 3, HBD 2, PSA 62.18, QED 0.51
Compound (SMILES): O=C(NCc1ccco1)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O
InChIKey: GMPMGGCSZJNEGW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 417.4, ALogP 2.62, HBA 7, HBD 3, PSA 151.78, QED 0.3
Compound (SMILES): Cn1nc(-c2ccccc2)c(-c2nc(-c3cccc(Cl)c3)no2)c1Cl
InChIKey: RSSVYLJLUGUVDK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 371.23, ALogP 5.11, HBA 5, HBD 0, PSA 56.74, QED 0.5
Compound (SMILES): Cc1cccc(NC(=S)NC(=O)c2ccc(Br)o2)c1C
InChIKey: AQKHPSUSOBTEHO-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 353.24, ALogP 3.79, HBA 3, HBD 2, PSA 54.27, QED 0.81
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1
InChIKey: IOYVSNSTOQWTNS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 469.95, ALogP 4.68, HBA 8, HBD 1, PSA 95.07, QED 0.37
Compound (SMILES): O=C(c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)N1CCCCC1CO
InChIKey: KLRJNLCCOXDCKG-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 437.35, ALogP 2, HBA 5, HBD 1, PSA 87.15, QED 0.78
Compound (SMILES): Cc1[nH]c2ccccc2c1CCN(Cc1cccnc1)C(S)=NC(C)(C)C
InChIKey: LCQZYCMEKUKDJK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.56, ALogP 5, HBA 2, HBD 2, PSA 44.28, QED 0.37
Compound (SMILES): Cc1scc(-c2nnc(S)n2C(C)c2ccccc2)c1C
InChIKey: AHYVDGFPKYGUAE-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.47, ALogP 4.52, HBA 5, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): CC(C)(C)C1CCc2c(sc3ncn(N)c(=N)c23)C1
InChIKey: LBADASFODMEXTA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 276.41, ALogP 2.44, HBA 5, HBD 2, PSA 67.69, QED 0.73
Compound (SMILES): CCCCN(CC)CCCNC(=O)c1cn(CC(C)C)c(=O)c2c1c1ccccc1n2C
InChIKey: YZUIWYODBFVNFX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.62, ALogP 4.39, HBA 5, HBD 1, PSA 59.27, QED 0.45
Compound (SMILES): Br.CC1CN2C(c3ccc(Cl)cc3)=CSC2=N1
InChIKey: KZFXKAINCCNILB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 250.75, ALogP 3.45, HBA 3, HBD 0, PSA 15.6, QED 0.76