lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(CN2CCCC2)cc1
InChIKey: KPBSHWJVTNMQBO-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 395.89, ALogP 5.15, HBA 4, HBD 1, PSA 58.37, QED 0.65
Compound (SMILES): CCN(CC)C(=O)CSc1nc(N)c(C(=O)Nc2ccc(OC)cc2)s1
InChIKey: WQHKLGZOPQGCCG-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 394.52, ALogP 2.95, HBA 7, HBD 2, PSA 97.55, QED 0.67
Compound (SMILES): CC(=O)Nc1cccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)c1
InChIKey: BWORSRSNFATZHT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.39, ALogP 1.88, HBA 6, HBD 2, PSA 101.78, QED 0.57
Compound (SMILES): C=CC[n+]1c2n(c3ccccc3c1=O)CCCCC2.[I-]
InChIKey: DPAJWGYUEZBUQQ-UHFFFAOYSA-M
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 255.34, ALogP 2.2, HBA 2, HBD 0, PSA 25.88, QED 0.6
Compound (SMILES): Cc1nc(NC(=O)c2ccco2)sc1-c1csc(Nc2ccc(Cl)cc2Cl)n1
InChIKey: JQGUZYIYLIDVLZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 451.36, ALogP 6.47, HBA 7, HBD 2, PSA 80.05, QED 0.36
Compound (SMILES): COc1cc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc(OC)c1OC
InChIKey: VXGNRVYHFRKGLR-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 389.76, ALogP 4.64, HBA 4, HBD 1, PSA 56.79, QED 0.81
Compound (SMILES): Cc1cc(Br)cc(C)c1OCCCCN(C)C.O=C(O)C(=O)O
InChIKey: JKKTVHLWFRICPK-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 300.24, ALogP 3.79, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): O=C1/C(=C\c2cccc(O)c2)SC(=S)N1Cc1ccccc1
InChIKey: FQAVMUGOZJXNBR-XNTDXEJSSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 327.43, ALogP 3.79, HBA 4, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): CCCCNCC(=O)Nc1ccc(-c2nc3cc(NC(=O)CNCCCC)ccc3o2)cc1
InChIKey: IKSJWIBLHRKRQE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 451.57, ALogP 4.15, HBA 6, HBD 4, PSA 108.29, QED 0.29
Compound (SMILES): CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)CC1
InChIKey: FGGHRIPENMFTQC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.43, ALogP 1.71, HBA 6, HBD 1, PSA 75.92, QED 0.78
Compound (SMILES): O=C(Nc1nc(=O)n(C(=O)c2cccc(C(F)(F)F)c2)s1)c1ccccc1
InChIKey: HUGUYZYMDZQKPG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 393.35, ALogP 3.26, HBA 6, HBD 1, PSA 81.06, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(COc3ccc(Cl)cc3Cl)o2)n1
InChIKey: QKFZDNJFVZIPAI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.23, ALogP 5.12, HBA 4, HBD 1, PSA 64.36, QED 0.67
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C(=O)NNC(=O)COc2ccc(Cl)cc2)CC1
InChIKey: BYRQFRXNGIXFEP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 412.83, ALogP 0.17, HBA 6, HBD 2, PSA 117.28, QED 0.54
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)NCc1ccccn1
InChIKey: XSXAMOUYTAIEHL-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 389.48, ALogP 1.87, HBA 5, HBD 1, PSA 88.6, QED 0.78
Compound (SMILES): COC(=O)c1cc2oc(C)cc2n1CC(=O)Nc1cc(C)cc(C)c1
InChIKey: VWIJREHYUMVJOQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 340.38, ALogP 3.58, HBA 5, HBD 1, PSA 73.47, QED 0.74
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(O)c(C(=O)O)c2)cc1C
InChIKey: UHNAWUPVALFOEF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.33, ALogP 2.72, HBA 4, HBD 3, PSA 95.86, QED 0.74
Compound (SMILES): O=C(COC(=O)c1ccc(N2CCCC2=O)cc1)c1ccccc1
InChIKey: TWKBUSCHRQVYSE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 323.35, ALogP 2.85, HBA 4, HBD 0, PSA 63.68, QED 0.63
Compound (SMILES): Cc1ccc(C)c(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NCC2CCCO2)c2ccccc2)c1
InChIKey: HRLLZPBNJRRYFJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 489.57, ALogP 3.7, HBA 5, HBD 2, PSA 100.88, QED 0.48
Compound (SMILES): O=C(c1cccnc1)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIKey: FAYHXTIUYHALET-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 346.77, ALogP 2.61, HBA 5, HBD 0, PSA 79.58, QED 0.63
Compound (SMILES): CC1CCCN(C(=O)CCc2nnc(-c3ccc4c(c3)OCO4)o2)C1
InChIKey: DFQRXLJWLTZSHT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.38, ALogP 2.66, HBA 6, HBD 0, PSA 77.69, QED 0.85
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)NCc1cccs1
InChIKey: NYXUHNBVBSSVSF-JTQLQIEISA-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 302.42, ALogP 1.84, HBA 5, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2ccccc2)n1C
InChIKey: CXHOEBIIZQLHDY-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 418.91, ALogP 3.79, HBA 7, HBD 1, PSA 78.27, QED 0.56
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccccc3)SC2)cc1OC
InChIKey: DHJGEFXGOAZDOM-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.42, ALogP 3.32, HBA 7, HBD 0, PSA 61.53, QED 0.72
Compound (SMILES): CC(=O)Nc1cccc(OCCCNC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIKey: VMOMGDZUAMFFRO-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 368.48, ALogP 4.14, HBA 3, HBD 2, PSA 67.43, QED 0.72
Compound (SMILES): Cc1ccc(SC[C@H](c2ccccc2)N2CCN(CC(C)C)CCC2=O)cc1
InChIKey: XYEVPWVPFJXMNZ-HSZRJFAPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.6, ALogP 5.02, HBA 3, HBD 0, PSA 23.55, QED 0.61
Compound (SMILES): O=C(Nc1cccc(Cl)c1Cl)c1ccc(-c2ccccc2)cc1
InChIKey: SXYGWNXGGMBNBT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.23, ALogP 5.91, HBA 1, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): O=C(O)c1cc2ccccc2cc1Nc1ccccc1
InChIKey: UFKXMTBPAONBSH-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 263.3, ALogP 4.28, HBA 2, HBD 2, PSA 49.33, QED 0.74
Compound (SMILES): CCCCC1CC(CSc2nc[nH]n2)OC1=O
InChIKey: NULIEQJMUCZXHS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 255.34, ALogP 2.02, HBA 5, HBD 1, PSA 67.87, QED 0.62
Compound (SMILES): CSc1nc(O)c2c(n1)NC(=O)CC2c1ccccc1Cl
InChIKey: PGDXMAPOWOXWNR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.79, ALogP 3.03, HBA 5, HBD 2, PSA 75.11, QED 0.66
Compound (SMILES): O=C(CCS(=O)(=O)c1ccccc1)Nc1ccccc1-c1nc2ccccc2s1
InChIKey: ZCKQRYCCDCUPFX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.53, ALogP 4.77, HBA 5, HBD 1, PSA 76.13, QED 0.49
Compound (SMILES): COC(=O)c1cc(C(=O)NC(C)(C)CC(C)(C)C)cc([N+](=O)[O-])c1
InChIKey: MINVBDPZFOVXOY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 336.39, ALogP 3.33, HBA 5, HBD 1, PSA 98.54, QED 0.51
Compound (SMILES): c1ccc(Cn2c(SCc3nc4ccccc4s3)nnc2-c2ccco2)cc1
InChIKey: CXJQOMGZPJXBQP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.52, ALogP 5.49, HBA 7, HBD 0, PSA 56.74, QED 0.35
Compound (SMILES): CCNC(=O)OCc1cn(-c2ccccc2)nn1
InChIKey: URWCUMSLIJFHBH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 246.27, ALogP 1.51, HBA 5, HBD 1, PSA 69.04, QED 0.89
Compound (SMILES): COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)COc2ccccc2)c1
InChIKey: NEVBKKGWNCUWMS-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  5956 nM (pChEMBL 5.224999904632568)
Descriptors: MW 383.45, ALogP 2.24, HBA 6, HBD 1, PSA 71.11, QED 0.77
Compound (SMILES): COc1ccc2cc(C(=O)C3CCCN(Cc4cnc(N5CCOCC5)s4)C3)ccc2c1
InChIKey: YMLRYCBUUBFLGL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 451.59, ALogP 4.24, HBA 7, HBD 0, PSA 54.9, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)CC2SC(=O)NC2=O)cc1
InChIKey: NJMPCMBAQQCJGR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 8534.79 nM (pChEMBL 5.070000171661377)
Descriptors: MW 308.31, ALogP 1.29, HBA 6, HBD 2, PSA 101.57, QED 0.64
Compound (SMILES): CC(C)CCNC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)C[S+]2[O-]
InChIKey: RZZVAOLSZHVGNM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 384.5, ALogP 3.12, HBA 3, HBD 1, PSA 72.47, QED 0.78
Compound (SMILES): O=C(NC1CCC(NC(=O)C(F)(F)C(F)F)CC1)C(F)(F)C(F)F
InChIKey: RTSKRWJWWXOXOA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.24, ALogP 2.33, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): Nc1c(Nc2ccccc2)c2ccccc2oc1=O
InChIKey: ULHWIGAMNYDVGS-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 252.27, ALogP 3.12, HBA 4, HBD 2, PSA 68.26, QED 0.69
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc3oc(=O)ccc3c2)cc1
InChIKey: MOAJRRRIIYMPAZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 329.38, ALogP 3.16, HBA 4, HBD 1, PSA 76.38, QED 0.75
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CCN(C(=O)c2ccco2)CC1)CC3
InChIKey: VMQQSKSVLJMUFW-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 67986 nM (pChEMBL 4.170000076293945)
Descriptors: MW 406.49, ALogP 2.41, HBA 4, HBD 1, PSA 72.79, QED 0.73
Compound (SMILES): Cc1cc(C(=O)N2CCC(C(F)(F)F)n3nccc32)on1
InChIKey: VDQLEBLHPLOENV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 300.24, ALogP 2.33, HBA 5, HBD 0, PSA 64.16, QED 0.81
Compound (SMILES): CC(=O)c1cccc(-n2nnnc2SCC(=O)N2CCCC2)c1
InChIKey: GPQBBXCWYIUSAS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 331.4, ALogP 1.58, HBA 7, HBD 0, PSA 80.98, QED 0.61
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(SCCN1CCOCC1)n2Cc1ccccc1
InChIKey: AZINVVYTHGAJCE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 401.49, ALogP 0.9, HBA 8, HBD 1, PSA 85.15, QED 0.62
Compound (SMILES): O=S1(=O)CC2N=C(S)N(c3cccc(Br)c3)C2C1
InChIKey: BKUSPAWVPHUXGK-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 347.26, ALogP 1.72, HBA 4, HBD 1, PSA 49.74, QED 0.79
Compound (SMILES): C=C1C2(C(=O)NCc3ccco3)CCC(C2)C1(C)C
InChIKey: GBUMTCKNBACGGE-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 259.35, ALogP 3.28, HBA 2, HBD 1, PSA 42.24, QED 0.85
Compound (SMILES): Clc1ccc(-c2nnc3n2CCCCS3)cc1
InChIKey: BDRPVZSUFJNESZ-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 265.77, ALogP 3.48, HBA 4, HBD 0, PSA 30.71, QED 0.79
Compound (SMILES): COc1ccc(CC(=O)Nc2cc(Cl)ccc2N2CCCC2)cc1
InChIKey: PAZAYSWJIZATQD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.84, ALogP 4.13, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): Oc1ccc(Cl)c(Cl)c1
InChIKey: WDNBURPWRNALGP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 163, ALogP 2.7, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): CCC(Sc1nc2nnc(C)c-2c(N)n1-c1ccc(C)c(Cl)c1)C(=O)N1CCOCC1
InChIKey: MSXFMPMLWAGGAO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 460.99, ALogP 3.35, HBA 8, HBD 1, PSA 99.16, QED 0.46
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1ccccc1SCC(=O)N1CCCC1
InChIKey: PBCPHFZLJSKNMM-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 384.46, ALogP 3.38, HBA 5, HBD 1, PSA 67.87, QED 0.8
Compound (SMILES): O=C1C=C(NC(=O)Nc2ccc(Cl)c(Cl)c2)CCC1
InChIKey: RQBNHIDKKLLRPT-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 299.16, ALogP 3.75, HBA 2, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): CCO.CN1CCC2(CC1)C1CN(C)CC=C1C(C#N)=C(N)C2(C#N)C#N.O
InChIKey: NBAOBMVAGVSTFQ-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 322.42, ALogP 0.97, HBA 6, HBD 1, PSA 103.87, QED 0.71
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1CC(=O)N1c2ccccc2CC1C
InChIKey: BEMYWDQPZJVSPZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 300.32, ALogP 2.08, HBA 5, HBD 0, PSA 81.27, QED 0.64
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)N(C)CC(F)(F)C(F)F)cc1
InChIKey: HQEUFXSHEOOECB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 358.31, ALogP 2.39, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccccc1
InChIKey: VQQGOXHLQOBMRC-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 232.33, ALogP 2.5, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CCCCCn1cnc2sc(-c3ccccc3)cc2c1=O
InChIKey: OVURGPPWEUPNBL-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 298.41, ALogP 4.32, HBA 4, HBD 0, PSA 34.89, QED 0.66
Compound (SMILES): CCOC(=O)N1CCN(C(=S)NC(=O)c2ccc(F)c(F)c2)CC1
InChIKey: WOKQFWXMZVKSIJ-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 357.38, ALogP 1.75, HBA 4, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N=C1SCCC(=O)N1C2c1ccccc1
InChIKey: XEJRTMXEFCEHRW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 340.45, ALogP 3.71, HBA 4, HBD 0, PSA 49.74, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccc(/C=[N+](\[O-])[C@@H]2CCCC[C@@H]2/[N+]([O-])=C/c2ccc([N+](=O)[O-])o2)o1
InChIKey: OJDFVZQCZCZWQF-ANISEGJQSA-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 392.32, ALogP 2.56, HBA 8, HBD 0, PSA 164.7, QED 0.24
Compound (SMILES): N#C/C(=C(/O)c1ccc([N+](=O)[O-])s1)c1nc2ccccc2[nH]1
InChIKey: PZZBYJZORPVGRS-JYRVWZFOSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 312.31, ALogP 3.48, HBA 6, HBD 2, PSA 115.84, QED 0.33
Compound (SMILES): CC(O)CNCCOc1cccc(Oc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: ILQSJANCPKLVSB-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 287.36, ALogP 2.83, HBA 4, HBD 2, PSA 50.72, QED 0.73
Compound (SMILES): CCCNS(=O)(=O)c1ccc(C(=O)NCC2CCCO2)cc1
InChIKey: DXGXMAUDWQNDMV-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 326.42, ALogP 1.28, HBA 4, HBD 2, PSA 84.5, QED 0.79
Compound (SMILES): OCc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIKey: LFXGGWQGSIEWLR-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 308.34, ALogP 2.8, HBA 5, HBD 1, PSA 56.51, QED 0.81
Compound (SMILES): COc1ccc(CC(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: JPKAWBDBJNVLMW-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 334.76, ALogP 2.47, HBA 5, HBD 1, PSA 77.52, QED 0.82
Compound (SMILES): COc1ccc(-c2cc3nc(C)cc(NCCO)n3n2)cc1
InChIKey: BXVYSVNNCZSPAS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.35, ALogP 2.12, HBA 6, HBD 2, PSA 71.68, QED 0.75
Compound (SMILES): CC(=O)OC(C(=O)NCc1ccc(F)cc1)c1ccccn1
InChIKey: BCGFHTWFERBIND-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 302.31, ALogP 2.14, HBA 4, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): CN1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIKey: QNQSWBZUNBNCAT-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 260.38, ALogP 2.37, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2CCc2ccccc2)cc1
InChIKey: YNNILDKENNDLTI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 448.55, ALogP 4.83, HBA 7, HBD 1, PSA 82.18, QED 0.37
Compound (SMILES): COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nc4ccccc4s3)o2)cc1OC
InChIKey: QGXXUOSMTSEHNS-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 485.55, ALogP 3.36, HBA 10, HBD 2, PSA 128.47, QED 0.34
Compound (SMILES): CN(C)CCSc1nc(-c2ccccc2)nc2c1CCC2
InChIKey: IQYRIKYSWUXORO-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 299.44, ALogP 3.29, HBA 4, HBD 0, PSA 29.02, QED 0.63
Compound (SMILES): CCC(C)C(=O)OCC1(c2ccc(C)cc2OC(=O)C(C)C)CO1
InChIKey: DBEFONQGRSUFQO-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 334.41, ALogP 3.37, HBA 5, HBD 0, PSA 65.13, QED 0.43
Compound (SMILES): CS(=O)(=O)c1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N
InChIKey: XVFXCHDTXGLVPB-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 334.4, ALogP 3.69, HBA 4, HBD 0, PSA 70.82, QED 0.73
Compound (SMILES): COc1ccccc1C(=O)OCC(=O)Nc1ccc(OC(F)F)cc1
InChIKey: YZIQXXMFXXAEKO-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 351.31, ALogP 3.09, HBA 5, HBD 1, PSA 73.86, QED 0.78
Compound (SMILES): COC(=O)N(NC(=O)C(O)(CCC(C)C)CCC(C)C)c1ccccc1
InChIKey: LOCUEUJSKINSHH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 364.49, ALogP 3.89, HBA 4, HBD 2, PSA 78.87, QED 0.69
Compound (SMILES): COc1ccc(-c2c(C)nc(N)nc2-c2ccc(OCc3ccc(C)cc3)cc2O)cc1OC
InChIKey: SHWMPMFIMLFNSG-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 457.53, ALogP 5.31, HBA 7, HBD 2, PSA 99.72, QED 0.39
Compound (SMILES): Cc1cc(C)c2c(n1)SCC(=O)N2CC(=O)NCCC1=CCCCC1
InChIKey: WYKBPTOWQYEEIX-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 359.5, ALogP 3.14, HBA 4, HBD 1, PSA 62.3, QED 0.82
Compound (SMILES): CN(c1ccc(C(=O)N2CCCCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VVDKOQHMNUSHDJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.94, ALogP 4.18, HBA 3, HBD 0, PSA 57.69, QED 0.76
Compound (SMILES): Clc1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIKey: HFKZYMPEMMAFOG-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 256.69, ALogP 4.06, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): N#Cc1ccc(-c2ccc(F)cc2)nc1Sc1ccc(F)cc1
InChIKey: GDFIXHAFCCWZFC-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 324.36, ALogP 5.05, HBA 3, HBD 0, PSA 36.68, QED 0.68
Compound (SMILES): Cc1cc(C)c(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3cccnc23)c(C)c1
InChIKey: UKURYSNKFDXBHH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 352.35, ALogP 4.72, HBA 6, HBD 1, PSA 111.2, QED 0.54
Compound (SMILES): CCOc1nc(Nc2ccc(OC)cc2)nc(OCC)n1
InChIKey: IMLDAJYPOVPUHL-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 290.32, ALogP 2.42, HBA 7, HBD 1, PSA 78.39, QED 0.84
Compound (SMILES): COCCOC(=O)c1cc(C(=O)c2cc(F)ccc2O)coc1=N
InChIKey: GMHZGZYEWXUFCW-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 335.29, ALogP 1.64, HBA 7, HBD 2, PSA 109.82, QED 0.47
Compound (SMILES): COCCNC(=O)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1
InChIKey: JJVQMHLXTNONAJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 488.54, ALogP 3.13, HBA 7, HBD 2, PSA 113.77, QED 0.38