lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(Oc2nc(NCC(C)C)nc(N(C)C)n2)nn1
InChIKey: YLWWWKHWFBEGMV-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 333.4, ALogP 1.99, HBA 9, HBD 1, PSA 98.18, QED 0.78
Compound (SMILES): COc1ccc(Nc2nc(-c3cccs3)nc3ccccc23)cc1
InChIKey: MVMBXYWLUKIJMW-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 333.42, ALogP 5.11, HBA 5, HBD 1, PSA 47.04, QED 0.56
Compound (SMILES): CC(C)CNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: KIBUUOZPOUKSGI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 281.34, ALogP 1.86, HBA 4, HBD 2, PSA 84.27, QED 0.5
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1nc2ccccc2nc1N1CCc2ccccc2C1
InChIKey: YMZCUAVAHLJASG-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 430.53, ALogP 4.3, HBA 5, HBD 1, PSA 75.19, QED 0.52
Compound (SMILES): Cc1cccc(C(=O)Oc2coc(CSc3nnc(NC(=O)C4CC4)s3)cc2=O)c1
InChIKey: WQKACSWDVZSCFK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 443.51, ALogP 3.66, HBA 9, HBD 1, PSA 111.39, QED 0.33
Compound (SMILES): O=S(=O)(c1ccccc1)C1(S(=O)(=O)c2ccccc2)CCCC1
InChIKey: PILRTAOTWUQARX-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 350.46, ALogP 3.2, HBA 4, HBD 0, PSA 68.28, QED 0.85
Compound (SMILES): CCc1cccc(CC)c1NC(=O)CSc1nc2ccc(N3C(=O)C4C(C3=O)[C@H]3C=C[C@@H]4C3)cc2s1
InChIKey: UYMBEMFFNFULMK-ISVJADKWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 517.68, ALogP 5.46, HBA 6, HBD 1, PSA 79.37, QED 0.26
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1ccco1
InChIKey: AJBCSNVAOCOPNN-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 352.37, ALogP 1.26, HBA 6, HBD 2, PSA 109.08, QED 0.8
Compound (SMILES): O=C(c1cc2ccccc2c(=O)o1)N1CCCCCC1
InChIKey: LIXCDBOWGMGWSF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 271.32, ALogP 2.81, HBA 3, HBD 0, PSA 50.52, QED 0.8
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccc(OC)cc2OC)c1
InChIKey: AQKQLZPSBAGBGY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 461.58, ALogP 3.59, HBA 6, HBD 1, PSA 88.18, QED 0.61
Compound (SMILES): O=c1nc2n(c(O)c1C(c1ccccc1)c1c(O)nc3n(c1=O)CCCS3)CCCS2
InChIKey: GSTAIHQKLFYJGY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 456.55, ALogP 2.38, HBA 10, HBD 2, PSA 110.24, QED 0.58
Compound (SMILES): C=CCOc1c2ccc(C(=O)N(CC)c3ccc(OC)cc3)cc2nn1C
InChIKey: UKQPZZHKUTZDGU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 365.43, ALogP 3.81, HBA 5, HBD 0, PSA 56.59, QED 0.6
Compound (SMILES): COc1cccc(-c2nc(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)nc(O)c2C#N)c1
InChIKey: IWLHANDKWXXWJG-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 15180 nM (pChEMBL 4.820000171661377)
Descriptors: MW 489.58, ALogP 4.89, HBA 9, HBD 2, PSA 121.02, QED 0.28
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3nc4c(C)cccc4s3)c3ccccc3n2)cc1OC
InChIKey: VWOSKSRHKTZADM-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 455.54, ALogP 6.09, HBA 6, HBD 1, PSA 73.34, QED 0.35
Compound (SMILES): OCC1(Cc2ccccc2)CCN(Cc2ccc(-c3ccco3)cc2)CC1
InChIKey: YJPMPMSZUDFZST-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 361.49, ALogP 4.76, HBA 3, HBD 1, PSA 36.61, QED 0.69
Compound (SMILES): Cn1c(NC(=O)c2ccccc2)c(-c2ccccn2)c(=O)c2ccccc21
InChIKey: LVDSSVVYHUYOJL-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 355.4, ALogP 3.85, HBA 4, HBD 1, PSA 63.99, QED 0.61
Compound (SMILES): CC(C)(C)c1cc(Br)c(O)c(N=Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1
InChIKey: LVEYPWQNSYTBLO-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 482.4, ALogP 4.89, HBA 6, HBD 1, PSA 91.56, QED 0.63
Compound (SMILES): Cc1cc(C)cc(-n2nnc(C(=O)NCc3ccccc3Cl)c2N)c1
InChIKey: QCSHFCFZUXIIBA-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.83, ALogP 3.05, HBA 5, HBD 2, PSA 85.83, QED 0.75
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccccc2)n1)Nc1ccc(F)cc1F
InChIKey: BHHBLESYJTZROU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 346.36, ALogP 3.48, HBA 4, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): Cc1cccc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccc(C(C)C)cc2)n1
InChIKey: DUJWEXPTWKQUEI-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the Hepatitis C Virus non-structural protein 3 helicase (NS3). (Class of assay: confirmatory) [Related pubchem assays: 1830 (Summary AID.), 1800 (Primary screen (NS3 inhibitors).), 1943 (Confirmation screen (NS3 inhibitors).)]
Measurement: IC50 = 5877 nM (pChEMBL 5.230000019073486)
Descriptors: MW 418.52, ALogP 5.36, HBA 5, HBD 1, PSA 70.5, QED 0.57
Compound (SMILES): COc1cc(C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc(OC)c1OC
InChIKey: DBVORZNOVHHMJF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 417.42, ALogP 3.74, HBA 6, HBD 1, PSA 90.93, QED 0.53
Compound (SMILES): CC(Sc1ccc2c(c1)OCCO2)C(=O)Nc1ccc2c(c1)OCO2
InChIKey: GFCWVXQQAMWQJQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.4, ALogP 3.31, HBA 6, HBD 1, PSA 66.02, QED 0.85
Compound (SMILES): Cc1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.O=C(O)C(=O)O
InChIKey: RUPVYFGQKRIGLO-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 368.43, ALogP 2.45, HBA 5, HBD 0, PSA 51.24, QED 0.81
Compound (SMILES): O=C(Nc1ccc(N2C(=O)C3CCCCC3C2=O)cc1Cl)c1cccs1
InChIKey: BTWRIIAMRZQASG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.88, ALogP 4.33, HBA 4, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): O=C(NCc1ccco1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIKey: RTBYQNZNPHRABM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.36, ALogP 4, HBA 6, HBD 1, PSA 72.43, QED 0.57
Compound (SMILES): CCN(CC)c1ccc(/C=C2\SC(N)=NC2=O)cc1
InChIKey: MMEQBAAOGVIZST-XFXZXTDPSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 6015 nM (pChEMBL 5.21999979019165)
Descriptors: MW 275.38, ALogP 2.46, HBA 4, HBD 1, PSA 58.69, QED 0.86
Compound (SMILES): CNS(=O)(=O)c1ccc(OC)c(-c2nnc3c4ccccc4c(C)nn23)c1.Cl
InChIKey: CXUCDSWUUXSVJK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.43, ALogP 2.17, HBA 7, HBD 1, PSA 98.48, QED 0.58
Compound (SMILES): Cc1cc(O)nc(SCC(=O)NCc2ccco2)n1
InChIKey: RGLJGXSVTRVHLW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.32, ALogP 1.49, HBA 6, HBD 2, PSA 88.25, QED 0.64
Compound (SMILES): O=C(OCC(=O)N1CCc2ccccc21)c1ccccc1
InChIKey: OABJPRBHEZREMF-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.31, ALogP 2.43, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): O=C(O)c1cccc(N2C(=O)c3cccc4c(Cl)ccc(c34)C2=O)c1
InChIKey: FQRFZMUCTZLERR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 351.75, ALogP 3.99, HBA 3, HBD 1, PSA 74.68, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N(C)Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: JYFMRYBMIWHKPO-NRFANRHFSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 462.55, ALogP 3.57, HBA 5, HBD 2, PSA 104.39, QED 0.45
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2cn(CCOC)c(=O)c3c2c2ccccc2n3C)CC1
InChIKey: LKIVVHXRUQIQSS-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 439.51, ALogP 2.55, HBA 7, HBD 0, PSA 82.77, QED 0.55
Compound (SMILES): Cc1cc(C)cc(OCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1
InChIKey: JKEKMOLOEAQDTP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 385.42, ALogP 4.1, HBA 4, HBD 1, PSA 72.47, QED 0.57
Compound (SMILES): O=c1cc(-c2cccc(Br)c2)nc(-c2ccccc2F)o1
InChIKey: RHKVYYBHOFBVJM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.16, ALogP 4.27, HBA 3, HBD 0, PSA 43.1, QED 0.7
Compound (SMILES): CSCCC(NC(=O)C1CCC(C)CC1)C(=O)N1CCN(c2ccccn2)CC1
InChIKey: FUWCXWRBHYMAAP-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 418.61, ALogP 2.79, HBA 5, HBD 1, PSA 65.54, QED 0.74
Compound (SMILES): COc1cc(C2C3=C(Nc4ncnn42)c2ccccc2CC3)cc(OC)c1OC
InChIKey: QPIUOJGCQVLIFW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.44, ALogP 3.68, HBA 7, HBD 1, PSA 70.43, QED 0.73
Compound (SMILES): Cl.Nc1ccc(N(CCO)CCO)cc1
InChIKey: VEQZUTACSPQQEM-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 196.25, ALogP 0.06, HBA 4, HBD 3, PSA 69.72, QED 0.58
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)/C=C/c1ccco1
InChIKey: QQUBPQQDSLEKED-FNORWQNLSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8490 nM (pChEMBL 5.071000099182129)
Descriptors: MW 346.3, ALogP 2.39, HBA 7, HBD 1, PSA 120.91, QED 0.35
Compound (SMILES): CNC(=O)COC(=O)/C=C/c1nc2ccccc2s1
InChIKey: FJAMDZXFCWKQQU-VOTSOKGWSA-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 276.32, ALogP 1.6, HBA 5, HBD 1, PSA 68.29, QED 0.68
Compound (SMILES): Cc1cc(C)c2c(N=NN3CCOCC3)[nH]nc2n1
InChIKey: KHAGVRHLHJSBBB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 260.3, ALogP 1.91, HBA 5, HBD 1, PSA 78.76, QED 0.84
Compound (SMILES): CCN1CCN(C(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)CC1
InChIKey: XAJMNGYLEOEZBT-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 431.56, ALogP 2.05, HBA 5, HBD 0, PSA 70.16, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2SCC2CSc3nc4ccccc4c(=O)n32)cc1
InChIKey: XFTXNXNDSSZOSJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 459.6, ALogP 5.4, HBA 6, HBD 1, PSA 63.99, QED 0.32
Compound (SMILES): Cc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2)c1
InChIKey: RKMDRQXLVCSTBC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 440.46, ALogP 2.75, HBA 8, HBD 1, PSA 110.02, QED 0.49
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2c(C)nn(C)c2C)cc1COc1ccc(Cl)cc1Br
InChIKey: YXDWLYAHXWHFOK-UXBLZVDNSA-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 reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 17425 nM (pChEMBL 4.760000228881836)
Descriptors: MW 504.81, ALogP 5.69, HBA 5, HBD 1, PSA 65.38, QED 0.42
Compound (SMILES): CCS(=O)(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: RNFZDXVBENHKHK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 272.33, ALogP 0.39, HBA 4, HBD 0, PSA 70.83, QED 0.8
Compound (SMILES): COc1ccc2c(c1)C=C(C(=O)OCc1cccnc1)CO2
InChIKey: JGPRESQJYNPPBS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 297.31, ALogP 2.61, HBA 5, HBD 0, PSA 57.65, QED 0.81
Compound (SMILES): CC(=O)Oc1ccc(Cl)cc1/C=C/c1ccc2ccccc2n1
InChIKey: WMQHASAZWNJAAN-JXMROGBWSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.78, ALogP 4.98, HBA 3, HBD 0, PSA 39.19, QED 0.5
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)C2c2cccc(OC)c2OC)cc1Cl
InChIKey: AKCHYOKGARVCPQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 474.94, ALogP 3.51, HBA 7, HBD 1, PSA 88.54, QED 0.56
Compound (SMILES): CCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(C)cc1
InChIKey: VNJQOXNJIXQZLB-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 435.38, ALogP 5.39, HBA 5, HBD 1, PSA 59.81, QED 0.51
Compound (SMILES): CCN(CC)CCCNc1oc(/C=C/c2ccccc2)nc1C#N
InChIKey: NNJABPLPNUWLEI-VAWYXSNFSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 324.43, ALogP 3.86, HBA 5, HBD 1, PSA 65.09, QED 0.71
Compound (SMILES): CCN(CC)CCCOc1ccc(C)cc1Br
InChIKey: PMMVYKPNUAQVQH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 300.24, ALogP 3.87, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): Cc1cccc(N2CCN(C(=O)COc3cccc4c3OC(C)(C)C4)CC2)c1C
InChIKey: WJTZTXNYXUAUIX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 394.52, ALogP 3.74, HBA 4, HBD 0, PSA 42.01, QED 0.79
Compound (SMILES): O=C(CCSc1ccccc1Cl)Nc1cccc([N+](=O)[O-])c1
InChIKey: IIXNKHOCQMOBID-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 336.8, ALogP 4.37, HBA 4, HBD 1, PSA 72.24, QED 0.48
Compound (SMILES): Cc1cccc(NC2=C(NCCO)C(=O)c3ccccc3C2=O)c1
InChIKey: DZCGEYZDOSOTTR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.36, ALogP 2.28, HBA 5, HBD 3, PSA 78.43, QED 0.79
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4cccnc4)nc3c1C2c1ccccc1
InChIKey: RBXXALBHMDCCMU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 423.48, ALogP 4.35, HBA 7, HBD 0, PSA 82.27, QED 0.48
Compound (SMILES): Cc1ccc(NC(S)=Nc2cccc3ccccc23)cc1
InChIKey: NOVHOGCNESUKMU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 292.41, ALogP 5.18, HBA 1, HBD 2, PSA 24.39, QED 0.38
Compound (SMILES): Cc1ccc(-c2ccc(/C=C(\C#N)C(=O)Nc3cc(C)nn3-c3ccccc3)o2)cc1
InChIKey: AQUFGDHBRGGNLS-HMMYKYKNSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 408.46, ALogP 5.29, HBA 5, HBD 1, PSA 83.85, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1Cl)N1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1
InChIKey: CQLQQSZKERJFLN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.9, ALogP 3.8, HBA 6, HBD 1, PSA 78.66, QED 0.53
Compound (SMILES): CCOC(=O)C1CCCN(C2CC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)C1.Cl
InChIKey: HVBZFNGSOLNUQB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 398.38, ALogP 2.61, HBA 5, HBD 0, PSA 66.92, QED 0.58
Compound (SMILES): O=C(NCCSc1ccc(Br)cc1)c1ccc2[nH]cnc2c1
InChIKey: ISSNFWUMBDUGFQ-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54737 nM (pChEMBL 4.26200008392334)
Descriptors: MW 376.28, ALogP 3.85, HBA 3, HBD 2, PSA 57.78, QED 0.53
Compound (SMILES): O=C(/C=C/c1cccc(Oc2ccccc2)c1)N1CCOCC1
InChIKey: OVKIOBBOKRCVML-MDZDMXLPSA-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 309.37, ALogP 3.35, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): CCOC(=O)Cc1nnc(NC(=O)CSc2ccccc2)s1
InChIKey: IKRSZAQFMHITKS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.43, ALogP 2.37, HBA 7, HBD 1, PSA 81.18, QED 0.62
Compound (SMILES): CCOC(=O)CNC(=O)CSc1ncnc2c1cnn2-c1ccccc1
InChIKey: UNQKDWAXBQZOKQ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 371.42, ALogP 1.59, HBA 8, HBD 1, PSA 99, QED 0.38
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)N1CCn2c1nc1ccccc12
InChIKey: BTLVITBYDTYASE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 461.55, ALogP 3.03, HBA 6, HBD 0, PSA 88.4, QED 0.47
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccc(Br)o1
InChIKey: DAZVTDIYVKZFND-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.19, ALogP 3.95, HBA 4, HBD 2, PSA 84.33, QED 0.67
Compound (SMILES): CN(C)c1ccc(NC(=O)c2ccc3nsnc3c2)cc1
InChIKey: XHSIRQFMYOONNK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.37, ALogP 3.01, HBA 5, HBD 1, PSA 58.12, QED 0.81
Compound (SMILES): COc1ccc(-c2nnc(OCc3ccccc3)c3ccccc23)cc1
InChIKey: YQSPRFLNKVCSBN-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 342.4, ALogP 4.88, HBA 4, HBD 0, PSA 44.24, QED 0.52
Compound (SMILES): Cc1ccc2c(C)cc[n+](CCCS(=O)(=O)[O-])c2c1
InChIKey: KXQUCGNMIIJFLD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 = 5919 nM (pChEMBL 5.230000019073486)
Descriptors: MW 279.36, ALogP 1.68, HBA 3, HBD 0, PSA 61.08, QED 0.63
Compound (SMILES): CCOc1ccc2nc(NC3=NC(=O)CC(c4ccc(OC)cc4)N3)nc(C)c2c1
InChIKey: KQAQQNMXXWWOOB-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 405.46, ALogP 3.37, HBA 7, HBD 2, PSA 97.73, QED 0.67
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)c2cc(-c3ccccn3)nc3ccc(Cl)cc23)CC1
InChIKey: OBUKKGSQMPWBGM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 446.89, ALogP 4.14, HBA 5, HBD 0, PSA 79.54, QED 0.47
Compound (SMILES): CCCNC(=O)[C@H]1N2C(=O)c3c(ccc(OC)c3OC)C2SC1(C)C
InChIKey: LFUABHDMMSIXGJ-XPCCGILXSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 364.47, ALogP 2.58, HBA 5, HBD 1, PSA 67.87, QED 0.87
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(C(=O)/C=C/c2cccs2)cc1
InChIKey: DDLQBABGCMNSBV-OUKQBFOZSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.44, ALogP 4.91, HBA 4, HBD 1, PSA 55.4, QED 0.5
Compound (SMILES): COc1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1
InChIKey: FODBPWAVAOEAAD-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 337.4, ALogP 3.02, HBA 6, HBD 1, PSA 68.45, QED 0.8
Compound (SMILES): Cc1ccc(NC2c3ncccc3C(=O)N2c2ccccc2C)cc1C
InChIKey: RJNALNLVWNTURM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.43, ALogP 4.78, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): COc1ccccc1NC(=O)N(Cc1cc2cc(OC)c(OC)cc2nc1O)CC1CCCO1
InChIKey: DXLNRQSUOOCELN-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 467.52, ALogP 4.18, HBA 7, HBD 2, PSA 102.38, QED 0.51
Compound (SMILES): O=C(NCCN1CCc2ccccc2C1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1
InChIKey: YGCXQYCXNVATOP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 492.64, ALogP 0.96, HBA 6, HBD 1, PSA 91.42, QED 0.64
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2ccc(Br)cc2)o1)c1cccs1
InChIKey: NYPSOCBVGJNPIT-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 435.32, ALogP 4.51, HBA 7, HBD 0, PSA 65.22, QED 0.33
Compound (SMILES): O=C(NC(=S)N1CCN(c2nc(-c3ccccc3)cs2)CC1)c1cccnc1
InChIKey: NODIXDSVZGPEML-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.54, ALogP 3.04, HBA 6, HBD 1, PSA 61.36, QED 0.67
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCCCNc1ccc([N+](=O)[O-])c2cccnc12
InChIKey: LKTROXDHPNVMHN-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 480.36, ALogP 4.89, HBA 9, HBD 2, PSA 166.37, QED 0.25
Compound (SMILES): COc1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc(OC)c1C
InChIKey: MUBHHOGTXYLWBA-JXMROGBWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 380.49, ALogP 3.48, HBA 4, HBD 0, PSA 42.01, QED 0.77
Compound (SMILES): CCOC(=O)c1ccc(Cl)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: RJGYMXMZPNDIMT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.84, ALogP 5.44, HBA 3, HBD 1, PSA 55.4, QED 0.6
Compound (SMILES): COc1ccc(C2C3=C(O)CC(C)(C)CC3=Nc3[nH]nc(C)c32)cc1
InChIKey: ICYHSBKPGPUABK-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 337.42, ALogP 4.58, HBA 4, HBD 2, PSA 70.5, QED 0.84
Compound (SMILES): Cc1sc2ncnc(OCC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2c1C
InChIKey: OMOZUAIWKNVQMP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 431.54, ALogP 3.35, HBA 7, HBD 0, PSA 89.46, QED 0.56
Compound (SMILES): C/C=C/c1ccc(OCCCCn2cncn2)c(OC)c1
InChIKey: ISTNJRODFRHLQG-ZZXKWVIFSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 287.36, ALogP 3.18, HBA 5, HBD 0, PSA 49.17, QED 0.7
Compound (SMILES): Cc1ccc(NC(S)=Nc2cc(-c3ccccc3)[nH]n2)cc1Cl
InChIKey: JWJDJPZLPIOLEG-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 342.86, ALogP 5.07, HBA 2, HBD 3, PSA 53.07, QED 0.35
Compound (SMILES): O=C1NC(=S)N(C2CC2)C(=O)/C1=C/NNc1ccccc1
InChIKey: PKDSYIXVOISCLL-DHZHZOJOSA-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 302.36, ALogP 0.89, HBA 5, HBD 3, PSA 73.47, QED 0.33
Compound (SMILES): CC(Sc1ccccn1)C(=O)Nc1ccccc1
InChIKey: UQEFJWLATZOVCF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 258.35, ALogP 3.2, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): COc1ccc(Nc2nc(Cl)c(C=O)s2)cc1
InChIKey: NINIDNJOARBXJV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.73, ALogP 3.36, HBA 5, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): CCOC(=O)Nc1c(C(=O)OC)[nH]c2cccc(OC)c12
InChIKey: NTZRBDXAUFMSRZ-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 292.29, ALogP 2.53, HBA 5, HBD 2, PSA 89.65, QED 0.85
Compound (SMILES): COc1cc(C2SCC(=O)Nc3c2c(O)nn3C2CCCCCC2)cc(OC)c1OC
InChIKey: HMRUWJQEVADTQJ-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 447.56, ALogP 4.28, HBA 8, HBD 2, PSA 94.84, QED 0.66
Compound (SMILES): CC(=O)N1CC(=O)N(OCc2ccccc2)C1c1ccc(Cl)cc1Cl
InChIKey: YXMJYAHXRMQRTC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.24, ALogP 3.81, HBA 3, HBD 0, PSA 49.85, QED 0.81