lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2ccccc2C(=O)N1C/C=C/c1ccccc1
InChIKey: AUDPOCGNHFKZBR-RMKNXTFCSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 263.3, ALogP 3, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): O=C(O)CC(NS(=O)(=O)c1cccc2nsnc12)c1ccc(F)cc1
InChIKey: UAUOUJPEGVMWAW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.41, ALogP 2.32, HBA 6, HBD 2, PSA 109.25, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccco1)OCn1nnc2ccccc2c1=O
InChIKey: WJLLRXHTSDYCCE-BQYQJAHWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.27, ALogP 1.6, HBA 7, HBD 0, PSA 87.22, QED 0.54
Compound (SMILES): Cc1cccc(C)c1NC(=O)CSc1nc(C2CC2)nc2ccccc12
InChIKey: FUEMTJDYFNQGRJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 363.49, ALogP 4.85, HBA 4, HBD 1, PSA 54.88, QED 0.52
Compound (SMILES): CCOC(=O)C(C)NC(=O)c1c2c(nc3ccccc13)C(=O)N(C1CCCCC1)C2
InChIKey: HOGIPPLSVKJOLF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 409.49, ALogP 3.2, HBA 5, HBD 1, PSA 88.6, QED 0.77
Compound (SMILES): CCC1CCCCN1Cc1ccc(OC)c(C)c1
InChIKey: PMUOMFGRPVAPMX-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 247.38, ALogP 3.77, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): Cc1cc(NC(=O)C2CC(c3ccc(F)cc3)=NO2)no1
InChIKey: ZXNONIZUNZMICX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 28450 nM (pChEMBL 4.550000190734863)
Descriptors: MW 289.27, ALogP 2.25, HBA 5, HBD 1, PSA 76.72, QED 0.94
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(O)nn1
InChIKey: OJNKLANNSWKJRS-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 229.24, ALogP 1.11, HBA 4, HBD 2, PSA 75.11, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(N(C)Cc2ccccc2)c2cc(Cl)ccc23)cc1C
InChIKey: NSJMQFCKMRWJAE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 492, ALogP 5.02, HBA 7, HBD 0, PSA 80.46, QED 0.34
Compound (SMILES): CC1SCC(NC(=O)c2ccc(Cl)cc2)CS1
InChIKey: IXUYDCUEVSCTTL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 287.84, ALogP 3.26, HBA 3, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): O=c1c2ccccc2[nH]c(=S)n1Cc1cccs1
InChIKey: UOPGKGRKHBIOKJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 274.37, ALogP 3.17, HBA 4, HBD 1, PSA 37.79, QED 0.73
Compound (SMILES): CN1C(=O)c2ccc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)cc2C1=O
InChIKey: SWGYXODAVHHGTG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 408.41, ALogP 3.06, HBA 6, HBD 1, PSA 112.86, QED 0.47
Compound (SMILES): Cc1oc(-c2cccs2)nc1C[S+]([O-])CC(=O)NCCCN1CC(C)CC(C)C1
InChIKey: QGYSEQCMSZKWQJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 437.63, ALogP 3.44, HBA 6, HBD 1, PSA 81.43, QED 0.48
Compound (SMILES): O=C(Nc1ccccn1)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIKey: DGWORQSVFKHJRV-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 321.34, ALogP 2.3, HBA 5, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): Cc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c2ccccc2n1
InChIKey: UPATWNSHMMMERP-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 427.48, ALogP 2.59, HBA 6, HBD 1, PSA 105.67, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3F)oc2N2CC(C)OC(C)C2)cc1
InChIKey: WNTDXSPXONUVMD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 430.5, ALogP 4.24, HBA 6, HBD 0, PSA 72.64, QED 0.62
Compound (SMILES): Cl.c1ccc(-n2cnc3cc(NCc4ccccn4)ccc32)cc1
InChIKey: FNTMGKZTXWKQLO-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 300.37, ALogP 4.03, HBA 4, HBD 1, PSA 42.74, QED 0.62
Compound (SMILES): Oc1c(C(c2ccccc2Cl)N2CCOCC2)sc2nc(-c3ccco3)nn12
InChIKey: NRZGKBLVCFWMQZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 416.89, ALogP 3.83, HBA 8, HBD 1, PSA 76.03, QED 0.54
Compound (SMILES): CCNS(=O)(=O)c1ccc(CCC(=O)NCc2ccccc2)cc1
InChIKey: RDDLSOQQJLANSA-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 346.45, ALogP 2.23, HBA 3, HBD 2, PSA 75.27, QED 0.77
Compound (SMILES): Cc1ccc(N(Cc2cccs2)C(=O)C(C)Oc2ccc(Cl)c(C)c2)cc1
InChIKey: GLYXEFARIOPJHB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 399.94, ALogP 6.02, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): O=C(NCCc1nc2ccccc2n1CCCOc1ccccc1Cl)C1CCCCC1
InChIKey: PDVPAADQFOJKLB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 439.99, ALogP 5.4, HBA 4, HBD 1, PSA 56.15, QED 0.45
Compound (SMILES): Cc1cc2nc(C)c(Cl)c(O)n2n1
InChIKey: IDIBGHAYQCWPEI-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 197.62, ALogP 1.71, HBA 4, HBD 1, PSA 50.42, QED 0.7
Compound (SMILES): COc1ccc(N2CCN(c3ncnc4c3nnn4Cc3ccccc3Cl)CC2)cc1
InChIKey: BYGLMOXTTVNAPN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 435.92, ALogP 3.26, HBA 8, HBD 0, PSA 72.2, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N2CCn3cccc3C2c2ccc(Br)cc2)cc1
InChIKey: IPGPGSFGDXIACU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 462.33, ALogP 3.95, HBA 5, HBD 0, PSA 85.45, QED 0.43
Compound (SMILES): COc1ccccc1-c1nnc2sc(-c3ccc(N(C)C)cc3)nn12
InChIKey: DGGGQOSBUWVGLW-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 351.44, ALogP 3.59, HBA 7, HBD 0, PSA 55.55, QED 0.56
Compound (SMILES): Cc1cc(OC(C)C(N)=O)nc(-c2ccccc2)n1
InChIKey: RYUMAMVHFSWDGH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 257.29, ALogP 1.7, HBA 4, HBD 1, PSA 78.1, QED 0.9
Compound (SMILES): CC(C)c1ccc(NC(=O)/C(C#N)=C/c2ccncc2)cc1
InChIKey: JLGXEIVPGSPPEK-LFIBNONCSA-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 291.35, ALogP 3.75, HBA 3, HBD 1, PSA 65.78, QED 0.69
Compound (SMILES): Cc1cc(SCC(=O)NC(=O)c2cccn2C)nc2ccccc12
InChIKey: WAPYMAFGRXNJSX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.42, ALogP 2.93, HBA 5, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): O=C1NC(=O)N(CCC2=CCCCC2)C(=O)/C1=C/c1cccs1
InChIKey: ZRBPFRLPQKSRGL-SDNWHVSQSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.41, ALogP 3.1, HBA 4, HBD 1, PSA 66.48, QED 0.52
Compound (SMILES): CC1CCc2c(nc3ncnn3c2N2CCN(c3ccccc3F)CC2)C1
InChIKey: MYQMUIZUYXSDMN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.44, ALogP 2.71, HBA 6, HBD 0, PSA 49.56, QED 0.7
Compound (SMILES): NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: ZESWUEBPRPGMTP-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 166.14, ALogP 0.69, HBA 3, HBD 1, PSA 86.23, QED 0.52
Compound (SMILES): COc1ccc(Cc2nnc3n2N=C(c2cc4ccccc4o2)CS3)cc1OC
InChIKey: WCTGQIUSCIRCFM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.47, ALogP 3.99, HBA 8, HBD 0, PSA 74.67, QED 0.5
Compound (SMILES): O=C(Cn1ccn(-c2cccc(Cl)c2)c(=O)c1=O)NCCc1ccccc1
InChIKey: RSJJLZXIQRZPBM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 383.84, ALogP 2.01, HBA 5, HBD 1, PSA 73.1, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)NCc1ccco1
InChIKey: FBJRREFDCCSERP-BQYQJAHWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 261.71, ALogP 3.26, HBA 2, HBD 1, PSA 42.24, QED 0.86
Compound (SMILES): Cc1ccc2c(CNCc3cccs3)c(C(=O)O)n(Cc3ccc(F)cc3)c2c1
InChIKey: OXXFYMAQHDRIHH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.5, ALogP 5.19, HBA 4, HBD 2, PSA 54.26, QED 0.44
Compound (SMILES): CC1(C)C(=O)Nc2ccccc2N1C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl
InChIKey: KWRJOCXPEVTQAL-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 493.97, ALogP 2.5, HBA 6, HBD 1, PSA 105.25, QED 0.69
Compound (SMILES): COc1ccc2c(c1)C(=NN)c1cc(OC)ccc1-2
InChIKey: PMAZADZZLLTHIC-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 254.29, ALogP 2.4, HBA 4, HBD 1, PSA 56.84, QED 0.56
Compound (SMILES): N#CCSc1nc2ccccc2c(=O)n1CCCC(=O)NCc1ccco1
InChIKey: VETXBYQFOAVOJR-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 382.45, ALogP 2.7, HBA 7, HBD 1, PSA 100.92, QED 0.47
Compound (SMILES): COc1ccc(NC(=N)Nc2nc(C)cc(O)n2)cc1
InChIKey: RFGPNAUFFJKFBA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 273.3, ALogP 1.96, HBA 5, HBD 4, PSA 103.15, QED 0.5
Compound (SMILES): O=C(O)CCCNc1cc(N2CCN(C3CCCCC3)CC2)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: IQRNRLGHLRNYJH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 488.59, ALogP 4.77, HBA 7, HBD 2, PSA 98.91, QED 0.36
Compound (SMILES): OCCCN=C(S)Nc1ccc2nccnc2c1
InChIKey: XHGMOLPBWVULOQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 262.34, ALogP 1.71, HBA 4, HBD 3, PSA 70.4, QED 0.34
Compound (SMILES): O=Cc1ccc(-n2nncc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: XJVWAYBOYHUNLB-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 294.27, ALogP 2.65, HBA 6, HBD 0, PSA 90.92, QED 0.42
Compound (SMILES): O=C(NCc1ccco1)/C(=C\c1cccnc1)NC(=O)c1ccccc1F
InChIKey: SDZZVCWPBXMZDY-WOJGMQOQSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 365.36, ALogP 2.9, HBA 4, HBD 2, PSA 84.23, QED 0.66
Compound (SMILES): COCCNC(=O)C(c1ccc(O)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1
InChIKey: GRFAXDCQKPCNPI-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 486.55, ALogP 2.69, HBA 8, HBD 3, PSA 134, QED 0.34
Compound (SMILES): O=C(COc1ccc(Cl)cc1)OCc1csc(Nc2ccccc2)n1
InChIKey: KFQRQELMOXVWCY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.85, ALogP 4.66, HBA 6, HBD 1, PSA 60.45, QED 0.61
Compound (SMILES): Cc1nc2c3cccnc3nn2c(C)c1CCC(=O)NCc1ccccc1
InChIKey: BZUKXLBQMBFDFY-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 359.43, ALogP 3.14, HBA 5, HBD 1, PSA 72.18, QED 0.59
Compound (SMILES): Cc1ccc(CSc2nnc(CNc3ccc(F)cc3)o2)cc1
InChIKey: VJOHGXBGOSLCJS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 329.4, ALogP 4.42, HBA 5, HBD 1, PSA 50.95, QED 0.68
Compound (SMILES): CC(C)CCN1C(=O)c2ccc(C(=O)Nc3ccc(Br)cc3C(=O)O)cc2C1=O
InChIKey: BUYOVLGRFBVVTM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 459.3, ALogP 4.04, HBA 4, HBD 2, PSA 103.78, QED 0.64
Compound (SMILES): Nc1nc(SCC(=O)N2CCc3ccccc3C2)nc(O)c1-c1ccccc1
InChIKey: PIURIESIGBSEOO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 392.48, ALogP 3.11, HBA 6, HBD 2, PSA 92.34, QED 0.52
Compound (SMILES): Cc1cc2cc(CN(Cc3ccco3)C(S)=NCC3CCCO3)c(O)nc2cc1C
InChIKey: VSNGKRWYXKPBID-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 425.55, ALogP 4.62, HBA 5, HBD 2, PSA 71.09, QED 0.34
Compound (SMILES): O=C(Nc1ccn(Cc2ccccc2F)n1)c1ccc(COc2cccc(Br)c2)cc1
InChIKey: SYELQTLNOWPHEV-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 480.34, ALogP 5.66, HBA 4, HBD 1, PSA 56.15, QED 0.37
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CCCN(c3ccc(-c4ccccc4)cc3)C2)CC1
InChIKey: WMQCUQWLBIIOGL-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 428.55, ALogP 6.02, HBA 2, HBD 0, PSA 23.55, QED 0.51
Compound (SMILES): CCOc1ccccc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)oc(=O)n2C
InChIKey: SHZGADBBGJWMFS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 404.44, ALogP 2.33, HBA 7, HBD 1, PSA 107.61, QED 0.65
Compound (SMILES): Cc1ccc(Sc2ccc(NC(=O)CCl)cc2)cc1C
InChIKey: ORXIIDGKDCBEGL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.83, ALogP 4.63, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): O=C(NC(=S)NCCN1CCOCC1)c1ccc(Cl)cc1Cl
InChIKey: NOCRPWYRQJOMQV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.28, ALogP 1.93, HBA 4, HBD 2, PSA 53.6, QED 0.8
Compound (SMILES): Cl.O=C(NCCN1CCNCC1)c1ccccn1
InChIKey: PVZXDIMRVKGIHE-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 234.3, ALogP -0.28, HBA 4, HBD 2, PSA 57.26, QED 0.75
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NC(C)(C)C)cc(OC)c1OC
InChIKey: YSYZICAZMFYWTL-BQYQJAHWSA-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 394.42, ALogP 1.89, HBA 7, HBD 2, PSA 112.19, QED 0.54
Compound (SMILES): COc1ccc(COCC(CC(C)C)N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CCC2=O)cc1
InChIKey: WHBKDCGEEXMBLW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 506.57, ALogP 5.02, HBA 4, HBD 0, PSA 59.08, QED 0.48
Compound (SMILES): Cc1cc(C(F)F)n2nc(C(=O)NCc3ccccc3F)nc2n1
InChIKey: ZVPGPHQVUMARTR-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 335.29, ALogP 2.44, HBA 5, HBD 1, PSA 72.18, QED 0.79
Compound (SMILES): Cc1nc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2C)cs1
InChIKey: CBROBIRKJZOALZ-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 379.9, ALogP 3.63, HBA 7, HBD 1, PSA 72.7, QED 0.69
Compound (SMILES): COCCCn1c(=O)c2sccc2n(Cc2ccccc2)c1=O
InChIKey: NUHUNWLKOLNKTG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 330.41, ALogP 2.31, HBA 6, HBD 0, PSA 53.23, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NC3CCCC3)o2)cc1
InChIKey: UKAFVBJAGOSJBI-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 363.44, ALogP 2.93, HBA 5, HBD 1, PSA 85.61, QED 0.85
Compound (SMILES): O=C(c1ccco1)n1c(=S)nc2ccccn21
InChIKey: OAZYEFWJQUUASI-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 245.26, ALogP 2.15, HBA 6, HBD 0, PSA 52.44, QED 0.62
Compound (SMILES): CCN(Cc1ccc(OC)c(F)c1)C(=O)c1cc2ccccc2o1
InChIKey: FEPNJXLNQAAQTH-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 327.36, ALogP 4.24, HBA 3, HBD 0, PSA 42.68, QED 0.7
Compound (SMILES): COCC(C)n1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O
InChIKey: DRBMMJVJAKJIAL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 484.53, ALogP 2.82, HBA 9, HBD 2, PSA 120.78, QED 0.39
Compound (SMILES): CN(C(=O)CN1CCC(NC(=O)C2CCCCC2)CC1)C1CCCCC1.Cl
InChIKey: TYZQUVOWPQIBIX-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 363.55, ALogP 2.94, HBA 3, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): COC(=O)C1Cc2c([nH]c3ccccc23)C(C(C)C)N1
InChIKey: JYDHUPQJWUFVGK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 272.35, ALogP 2.55, HBA 3, HBD 2, PSA 54.12, QED 0.83
Compound (SMILES): COc1ccc(F)cc1C(=O)C1CCCN(Cc2cccn2-c2ccccn2)C1
InChIKey: TWMMEMILQQBTQO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 393.46, ALogP 4.11, HBA 5, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCCC3)no2)cc1OC
InChIKey: ZICQHKXYPFRHIW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.33, ALogP 2.59, HBA 5, HBD 0, PSA 64.8, QED 0.87
Compound (SMILES): CC(C)Cc1nc(N2CCOCC2)c(C#N)c2c1CCC2
InChIKey: RWQPDHJLWOVRSO-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 285.39, ALogP 2.48, HBA 4, HBD 0, PSA 49.15, QED 0.86
Compound (SMILES): Cc1c(C(=O)N2CCCC2)sc(NC(=O)c2ccc(Cl)cc2)c1C#N
InChIKey: IKPCUCXLWHMGPU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 373.87, ALogP 4.07, HBA 4, HBD 1, PSA 73.2, QED 0.88
Compound (SMILES): COC1C(O)CC(=O)OC(C)C/C=C/C=C/[C@@H](OC2CCC(N(C)C)C(C)O2)C(C)C[C@@H](CC=O)[C@@H]1O[C@H]1OC(C)[C@H](O[C@@H]2C[C@@](C)(O)C(O)C(C)O2)C(N(C)C)C1O
InChIKey: ACTOXUHEUCPTEW-TWGSDUMKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 843.06, ALogP 2.33, HBA 16, HBD 4, PSA 195.38, QED 0.17
Compound (SMILES): CN(C)c1ccc(/C=C/c2noc(-c3ccccc3O)n2)cc1
InChIKey: CLAYRKVILRITPE-FMIVXFBMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 307.35, ALogP 3.68, HBA 5, HBD 1, PSA 62.39, QED 0.8
Compound (SMILES): CSc1ccc(CCNC(=O)c2cnn(-c3ccccc3)c2-n2cccc2)cc1
InChIKey: ZIUFISTYOCZPRP-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 402.52, ALogP 4.36, HBA 5, HBD 1, PSA 51.85, QED 0.47
Compound (SMILES): O=C1N(CN2CCN(Cc3ccccc3)CC2)c2ccccc2C12OCCCO2
InChIKey: QHFNINQUCWPPNN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 393.49, ALogP 2.4, HBA 5, HBD 0, PSA 45.25, QED 0.8
Compound (SMILES): Cc1ccc(-n2nc(-c3ccc(OC(F)(F)F)cc3)cc2N)cc1C
InChIKey: BJYKUXNBARGUMG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.34, ALogP 4.64, HBA 4, HBD 1, PSA 53.07, QED 0.75
Compound (SMILES): CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3CC)nc3nnc(C)c-3c2N)cc1
InChIKey: QQXHWSOXFCITTG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 462.58, ALogP 4.35, HBA 8, HBD 2, PSA 107.95, QED 0.3
Compound (SMILES): Cc1cc(C)nc(S/C=C/C(=O)c2ccc(F)cc2)n1
InChIKey: IIDUVXPAMLZRAI-BQYQJAHWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 288.35, ALogP 3.72, HBA 4, HBD 0, PSA 42.85, QED 0.37
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc(F)cc1F)c1csc(-c2cccnc2)n1
InChIKey: UXTIROMXFSEBPH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 396.4, ALogP 2.11, HBA 6, HBD 2, PSA 101.05, QED 0.64
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Sc1ccc(C(C)(C)C)cc1
InChIKey: FQOYXQPCBFBDFE-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 291.38, ALogP 3.78, HBA 5, HBD 0, PSA 60.96, QED 0.64
Compound (SMILES): COc1cc(C2NC(=O)N(C)C3=C2C(=O)N(c2ccccc2)C3)ccc1O
InChIKey: ZSZONMPLOHEJMU-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 365.39, ALogP 2.4, HBA 4, HBD 2, PSA 82.11, QED 0.88
Compound (SMILES): O=C(Nc1cc2c3c(c1)CC(=O)N3CCC2)c1c(F)cccc1F
InChIKey: DKGONAZWXYEHSX-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 328.32, ALogP 3.05, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CCC(C(=O)OCC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1
InChIKey: FQHGDQCBAQOOEQ-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 366.24, ALogP 4.67, HBA 3, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): Cc1ccc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)cc1
InChIKey: MQZBASHQHDFTHV-VAWYXSNFSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 319.45, ALogP 4.49, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CCOC(=O)CC(NC(=O)C1c2ccccc2Oc2ccccc21)c1ccccc1Cl
InChIKey: RTIXXYXLOMWVMS-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 435.91, ALogP 5.39, HBA 4, HBD 1, PSA 64.63, QED 0.53
Compound (SMILES): CCN1CCN(C(=O)C2=CC(c3ccc(OC)cc3)=NS(=O)(=O)N2C)CC1
InChIKey: STUNYKPONRMWHR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 392.48, ALogP 0.72, HBA 5, HBD 0, PSA 82.52, QED 0.75
Compound (SMILES): CCOc1ccccc1N(CC(=O)O)S(=O)(=O)c1ccccc1
InChIKey: YXFFRLRIPOLUSP-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 335.38, ALogP 2.37, HBA 4, HBD 1, PSA 83.91, QED 0.84
Compound (SMILES): CCc1cccc(OCCCCNCCCOC)c1.O=C(O)C(=O)O
InChIKey: XTNXMCFWZVLESV-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 265.4, ALogP 3.03, HBA 3, HBD 1, PSA 30.49, QED 0.62
Compound (SMILES): Cc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c(C)n1-c1ccccc1O
InChIKey: CZTCCHNUZFLRPD-QGOAFFKASA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 373.41, ALogP 3.26, HBA 4, HBD 2, PSA 74.57, QED 0.55