lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(O)c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1
InChIKey: NCJZANHDHLKJNX-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 386.86, ALogP 4.74, HBA 4, HBD 3, PSA 74.5, QED 0.45
Compound (SMILES): Cc1cccc(C(=S)N2CCOCC2)n1
InChIKey: PPQFXGIDZZFHHE-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 222.31, ALogP 1.4, HBA 3, HBD 0, PSA 25.36, QED 0.67
Compound (SMILES): COc1ccc(C2=NOC(Cn3nc(C(=O)NCc4ccco4)cc3-c3ccccc3)C2)cc1
InChIKey: FUFCTFAILVTBGF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 456.5, ALogP 4.27, HBA 7, HBD 1, PSA 90.88, QED 0.43
Compound (SMILES): CCCN(Cc1cc2cc(C)ccc2nc1O)C(=O)c1cccc(Cl)c1
InChIKey: QXAYJRWMNIBSKQ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.86, ALogP 4.95, HBA 3, HBD 1, PSA 53.43, QED 0.69
Compound (SMILES): CCn1c(=O)c(C(=O)NCCN2CCCCC2)c(O)c2ccccc21.Cl
InChIKey: VANLXRKCMHLRRD-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 343.43, ALogP 1.94, HBA 5, HBD 2, PSA 74.57, QED 0.87
Compound (SMILES): CCOc1ccc(N2CC(c3nc4ccccc4n3CCOc3ccccc3)CC2=O)cc1
InChIKey: KOSYNXBSDWQMER-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 441.53, ALogP 5.03, HBA 5, HBD 0, PSA 56.59, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: PPWNKGBEALGQDT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 520.53, ALogP 4.65, HBA 5, HBD 1, PSA 84.94, QED 0.51
Compound (SMILES): Clc1ccccc1-c1nccc(NCc2cccs2)n1
InChIKey: XMGQRDXCZQVMMG-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 301.8, ALogP 4.47, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CCc1ccccc1NC(=O)C1=CC(c2ccc3c(c2)OCO3)=NS(=O)(=O)N1C
InChIKey: VBKWWCVKCIOWLL-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 413.46, ALogP 2.48, HBA 5, HBD 1, PSA 97.3, QED 0.83
Compound (SMILES): CCNC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: DMXGUJQSVXPTSB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 412.46, ALogP 0.54, HBA 7, HBD 1, PSA 111.24, QED 0.68
Compound (SMILES): Fc1ccc(CN=C(S)Nc2ccc(Cl)cc2Cl)cc1
InChIKey: SLFQSHPJROKIJW-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 329.23, ALogP 5.03, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): COc1ccccc1-c1cc(-c2ccc(O)cc2)nc(N)c1C#N
InChIKey: GKWVVVFFRZMMSC-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.35, ALogP 3.58, HBA 5, HBD 2, PSA 92.16, QED 0.77
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccccc2)n1)Nc1ccc(N2CCOCC2)cc1
InChIKey: XGDXTNOAFSMMOR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.49, ALogP 3.04, HBA 6, HBD 2, PSA 83.14, QED 0.62
Compound (SMILES): O=C(Nc1nnc(SCc2ccccc2F)s1)C1=COCCO1
InChIKey: LJQOJGSBAPLIOA-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 353.4, ALogP 2.8, HBA 7, HBD 1, PSA 73.34, QED 0.66
Compound (SMILES): COc1ccccc1Nc1nc(-c2sc(NC(=O)c3ccc([N+](=O)[O-])cc3)nc2C)cs1
InChIKey: IKFYVRANIDGVCD-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 467.53, ALogP 5.49, HBA 9, HBD 2, PSA 119.28, QED 0.27
Compound (SMILES): O=C(C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1c2ccccc2CCc2ccccc21
InChIKey: QXVXQOUXSQJZPK-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 472.54, ALogP 5.36, HBA 3, HBD 0, PSA 57.69, QED 0.38
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCCCC4c4cccnc4)c3n2)cc1
InChIKey: SIRQCMBUAUZSJK-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 481.48, ALogP 5.19, HBA 6, HBD 0, PSA 72.62, QED 0.4
Compound (SMILES): COc1ccc(NC(S)=NCCC2=CCCCC2)cc1OC
InChIKey: DMNQQILQQNCRIK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.46, ALogP 4.29, HBA 3, HBD 2, PSA 42.85, QED 0.36
Compound (SMILES): O=C(O)c1ccc(-n2nc(-c3ccccc3)c3ccccc3c2=O)cc1
InChIKey: FYIMSUNLFNPGTL-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 342.35, ALogP 3.75, HBA 4, HBD 1, PSA 72.19, QED 0.62
Compound (SMILES): COc1ccc(C(=N)NOC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: YFUKEEFTECPRLK-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 314.3, ALogP 2.11, HBA 6, HBD 2, PSA 89.87, QED 0.51
Compound (SMILES): CCn1nc(C)c(Br)c1-c1nc(-c2cccc(C)c2)no1
InChIKey: CVERACWNGFZGAJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.22, ALogP 4, HBA 5, HBD 0, PSA 56.74, QED 0.72
Compound (SMILES): Cc1ccc(C2(C(=O)N3CCC(n4nc(-c5ccccc5)oc4=O)CC3)CC2)cc1
InChIKey: WWJKJCDOYFKZBJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 403.48, ALogP 3.71, HBA 5, HBD 0, PSA 68.34, QED 0.67
Compound (SMILES): O=C(CSc1nccn1Cc1ccccc1)NC1CCCC1
InChIKey: PPXKUOWGIRIIBN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.44, ALogP 3.08, HBA 4, HBD 1, PSA 46.92, QED 0.83
Compound (SMILES): CCOC(=O)c1cc(-c2ccco2)nn1-c1ccc(C)cc1
InChIKey: VHONPWKOPAQFJN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 296.33, ALogP 3.62, HBA 5, HBD 0, PSA 57.26, QED 0.69
Compound (SMILES): O=C(NCc1ccco1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: XUXFADYSXCDFRJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 345.32, ALogP 4.9, HBA 2, HBD 1, PSA 42.24, QED 0.73
Compound (SMILES): COc1ccc(CC(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cc1OC
InChIKey: TZCPMGMGBLDRJB-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 407.49, ALogP 2.26, HBA 7, HBD 1, PSA 99.52, QED 0.82
Compound (SMILES): O=S(=O)(c1ccc(NC(=S)NN=C(C2CC2)C2CC2)cc1)N1CCOCC1
InChIKey: XCYZLKKVHYGMJR-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 408.55, ALogP 2.17, HBA 5, HBD 2, PSA 83.03, QED 0.43
Compound (SMILES): Cc1ccc(OCCNC(=O)c2ccc(COc3ccccc3)o2)cc1
InChIKey: RQTABRMHJYLKCD-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 351.4, ALogP 3.98, HBA 4, HBD 1, PSA 60.7, QED 0.62
Compound (SMILES): Cc1ccc(CNS(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C)cc1
InChIKey: IHRUNOMGHVUAOU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 359.41, ALogP 1.31, HBA 4, HBD 3, PSA 111.89, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)cc1
InChIKey: JFNDOOSFCTVCMR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 383.48, ALogP 2.62, HBA 7, HBD 1, PSA 79.6, QED 0.75
Compound (SMILES): CN(C)C(=O)COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIKey: JZDRPILUUPXMRF-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 366.4, ALogP 1, HBA 6, HBD 1, PSA 105.92, QED 0.73
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2OC1CCN1CCCC1
InChIKey: HQXRNXMUDOZDTR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 291.31, ALogP 1.78, HBA 5, HBD 1, PSA 84.71, QED 0.67
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)Nc2cccc3ccccc23)c1C
InChIKey: WCNGRDBAMHXFSV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 306.37, ALogP 4.24, HBA 2, HBD 2, PSA 61.96, QED 0.71
Compound (SMILES): O=C(COc1nncc2ccccc12)Nc1c(F)c(F)c(F)c(F)c1F
InChIKey: RFXYEVUQXKSRSR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 369.25, ALogP 3.34, HBA 4, HBD 1, PSA 64.11, QED 0.44
Compound (SMILES): Cl.O=C(O)C(c1ccccc1)N1CCCC1
InChIKey: YSRMMTTWXDLPCV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 205.26, ALogP 1.91, HBA 2, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(c2ccc(-c3nc(-c4ccccc4)no3)cc2[N+](=O)[O-])CC1
InChIKey: SGCXDRVJDLKMFG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457.49, ALogP 4.65, HBA 8, HBD 0, PSA 97.77, QED 0.3
Compound (SMILES): CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccs3)o2)cc1
InChIKey: FDYCCWQHNPUFGH-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 420.52, ALogP 3.47, HBA 7, HBD 1, PSA 105.4, QED 0.6
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(c2ccccc2)CC1
InChIKey: AJHXEEHTUCOXPY-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 287.41, ALogP 2.85, HBA 2, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): COc1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3cccs3)CC2)cc1
InChIKey: AGRMIFPKPFCJJL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 409.53, ALogP 1.73, HBA 6, HBD 0, PSA 70.16, QED 0.73
Compound (SMILES): COc1ccc(Cc2nc(C(=O)Nc3ccc(Cl)cc3)cs2)cc1
InChIKey: YFKIGDXORWEDON-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 358.85, ALogP 4.65, HBA 4, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): O=C(OCC1OC2OC3(CCCCC3)OC2C2OC3(CCCCC3)OC12)c1ccccc1
InChIKey: NUFDHWUEKBIADG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 444.52, ALogP 4.09, HBA 7, HBD 0, PSA 72.45, QED 0.65
Compound (SMILES): COc1cccc(Cn2c(=O)cnc3cnc(Nc4ccccc4)nc32)c1
InChIKey: XFKAOVCSJQZYCY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 359.39, ALogP 2.99, HBA 7, HBD 1, PSA 81.93, QED 0.59
Compound (SMILES): Cl.Clc1cccc(CSC2=NCCCN2)c1
InChIKey: VOXRMXUGBQDFMD-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 240.76, ALogP 2.92, HBA 3, HBD 1, PSA 24.39, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: XJJJKPFCRFFVOH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 475.57, ALogP 5.5, HBA 6, HBD 2, PSA 85.47, QED 0.31
Compound (SMILES): CC(Cl)C(=O)NN=C(c1ccccc1)c1ccccc1
InChIKey: PYSXPMVOUHMGEC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 286.76, ALogP 3.18, HBA 2, HBD 1, PSA 41.46, QED 0.52
Compound (SMILES): CCc1ccccc1NC(c1nnc(-c2cccc(F)c2)o1)c1ccc(F)cc1Cl
InChIKey: ODWNHQDNAQSXGD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.87, ALogP 6.43, HBA 4, HBD 1, PSA 50.95, QED 0.39
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@@]3(CCN(C)C3)C2)cc1
InChIKey: UUUZJROHUIXBRE-KRWDZBQOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.39, ALogP 2.25, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): O=C(NCCCN1CCN(Cc2ccccc2Cl)CC1)Nc1ccccc1
InChIKey: YZKIGMDYLCTXCN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.93, ALogP 3.67, HBA 3, HBD 2, PSA 47.61, QED 0.71
Compound (SMILES): Cc1nc(S(=O)(=O)c2cccc(Cl)c2)nc2c1CCC2
InChIKey: AZVHXRNBJVTBNS-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 308.79, ALogP 2.76, HBA 4, HBD 0, PSA 59.92, QED 0.8
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(-c3nnc(SCc4cccnc4)o3)cc2)CC1
InChIKey: MMCPYKXPJBWFEA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 430.56, ALogP 3.84, HBA 7, HBD 0, PSA 89.19, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)C(Cc1ccc(OC(C)(C)C)cc1)NC(=O)CNC(=O)OCc1ccccc1
InChIKey: NORCZDWWDAPIPX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 484.59, ALogP 4.16, HBA 6, HBD 2, PSA 102.96, QED 0.52
Compound (SMILES): CCOc1cc2[nH]c(=S)n(C3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OCC
InChIKey: BYZRUFPDIGIPLF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 439.58, ALogP 4.69, HBA 6, HBD 1, PSA 59.49, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCC(=O)OCc2c(F)cccc2Cl)cc1
InChIKey: RPJUZQWBCPKXBK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.79, ALogP 2.91, HBA 4, HBD 2, PSA 84.5, QED 0.76
Compound (SMILES): CCn1cc(C(=O)N(C)Cc2ccccc2)c(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21
InChIKey: BDTAVPBVPDVFSJ-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 515.64, ALogP 4.04, HBA 5, HBD 0, PSA 79.69, QED 0.39
Compound (SMILES): Nn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1
InChIKey: CRSJAIFWVRTMPP-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 369.41, ALogP 2.12, HBA 8, HBD 2, PSA 104.29, QED 0.52
Compound (SMILES): CC(C)CCOc1ccc(C(=O)NNC(=O)CNC(=O)c2ccccc2F)cc1
InChIKey: BYXHTQSICCINHP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 401.44, ALogP 2.44, HBA 4, HBD 3, PSA 96.53, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)cc1Cl
InChIKey: XYQMZJRMLYNPRO-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 16011 nM (pChEMBL 4.800000190734863)
Descriptors: MW 438.96, ALogP 4.37, HBA 6, HBD 1, PSA 75.94, QED 0.66
Compound (SMILES): Cc1cccc(-c2nnc(N)s2)c1
InChIKey: LPOIZXBPFTXVAO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 191.26, ALogP 2.1, HBA 4, HBD 1, PSA 51.8, QED 0.75
Compound (SMILES): O=C(O)CSc1nnc2c3ccccc3c3ccccc3c2n1
InChIKey: XZGDBVGWDJBZRI-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 321.36, ALogP 3.51, HBA 5, HBD 1, PSA 75.97, QED 0.46
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3nccs3)c2C#N)cc1
InChIKey: FMEGASAEILKYTA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 458.57, ALogP 5.48, HBA 7, HBD 1, PSA 87.9, QED 0.37
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccncc2)nc2ccccc12
InChIKey: KLGWAHIPQQJQAU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.41, ALogP 3.96, HBA 5, HBD 1, PSA 73.34, QED 0.58
Compound (SMILES): CCCCN=C(S)NNC(=O)c1csc(C)c1C
InChIKey: GFYPBFCLRNYMIL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 285.44, ALogP 2.69, HBA 3, HBD 3, PSA 53.49, QED 0.26
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(-c2ccoc2C)o1
InChIKey: IYPVXMBWUREGGM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 345.38, ALogP 3.38, HBA 7, HBD 1, PSA 90.39, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c(OC)c1
InChIKey: HRSZXXGIQNWKMN-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 430.48, ALogP 2.04, HBA 6, HBD 2, PSA 83.14, QED 0.67
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)C1
InChIKey: UXHDVTDAQNPAIY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 456.99, ALogP 3.32, HBA 5, HBD 0, PSA 83.99, QED 0.63
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1
InChIKey: VNDPIAGDWLNHKL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 458, ALogP 3.5, HBA 5, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CCCn1nc(Oc2nc(NCC)nc(NCC)n2)ccc1=O
InChIKey: UEKDCUHVKVZWHA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.37, ALogP 1.49, HBA 9, HBD 2, PSA 106.85, QED 0.75
Compound (SMILES): COc1cccc(C2Nc3ccccc3N=C3CC(C)(C)CC(O)=C32)c1
InChIKey: TXYPIKAHPVRXEF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.45, ALogP 5.57, HBA 4, HBD 2, PSA 53.85, QED 0.75
Compound (SMILES): CCN(C(=O)Cn1cnc2c(nc3n2CCCCC3)c1=O)c1cccc(Cl)c1
InChIKey: LDAXHQZGGJILPR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 399.88, ALogP 3.03, HBA 6, HBD 0, PSA 73.02, QED 0.68
Compound (SMILES): COc1ccc(-c2c(C)nn(-c3ccccc3)c2NC(C)=O)cc1OC
InChIKey: MXHMPFUSPGDIST-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 351.41, ALogP 3.82, HBA 5, HBD 1, PSA 65.38, QED 0.76
Compound (SMILES): COc1ccc(CN2CCC(n3nccc3NC(=O)CCc3ccccc3)CC2)c(C)c1C
InChIKey: LEWSHVKWFHASTE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 446.6, ALogP 4.92, HBA 5, HBD 1, PSA 59.39, QED 0.53
Compound (SMILES): O=C(N1CCCCC1)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)CC1
InChIKey: KKQZYQWMBNAIEG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 392.5, ALogP 4.17, HBA 2, HBD 0, PSA 47.1, QED 0.77
Compound (SMILES): CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(C)c1
InChIKey: HYPHURACKKXCLL-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 298.34, ALogP 2.64, HBA 5, HBD 1, PSA 85.34, QED 0.87
Compound (SMILES): Brc1ccc(-c2nnc3sc(CN4CCN(c5ccccc5)CC4)cn23)cc1
InChIKey: SKGGEOOIMOJPAA-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 454.4, ALogP 4.54, HBA 6, HBD 0, PSA 36.67, QED 0.45
Compound (SMILES): Cc1c(C)c2cc3c(c(C)c2oc1=O)OCN(CCc1ccccc1)C3
InChIKey: ZVHSZXJOKYNMHG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 349.43, ALogP 4.11, HBA 4, HBD 0, PSA 42.68, QED 0.67
Compound (SMILES): COCC(=O)N1CCC2(CCCN(c3ccccc3)C2)CC1
InChIKey: OROZHXMJRQVIHA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.42, ALogP 2.54, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nnnn2-c2ccc(OC)c(OC)c2)cc1OC
InChIKey: XSQXAIBBOFYNJF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 459.53, ALogP 2.15, HBA 10, HBD 1, PSA 109.62, QED 0.43
Compound (SMILES): Cc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)n1-c1cccc(Cl)c1
InChIKey: USTGHJFYDGLRES-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 389.16, ALogP 4.05, HBA 5, HBD 0, PSA 52.71, QED 0.66
Compound (SMILES): Cc1ccccc1N(CC(=O)NC1CCCC1)C(=O)c1csnn1
InChIKey: QKVQIEFCCRUHBA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.44, ALogP 2.55, HBA 5, HBD 1, PSA 75.19, QED 0.9
Compound (SMILES): CCn1c(S)nnc1-c1ccccc1O
InChIKey: GLHFSNPXOZMSHP-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 221.29, ALogP 1.96, HBA 5, HBD 2, PSA 50.94, QED 0.76
Compound (SMILES): CCc1ccc(-c2cc(C(=O)NCc3ccco3)c3ccccc3n2)s1
InChIKey: ZIAHEDPZUGMZMM-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 362.45, ALogP 5.05, HBA 4, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): COC(=O)c1sc(S(=O)(=O)NCc2ccccc2)c(C(=O)OC)c1C
InChIKey: OAWYOGCPICCQMT-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 383.45, ALogP 2.11, HBA 7, HBD 1, PSA 98.77, QED 0.77