lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)NNC(=O)c1cccc(O)c1
InChIKey: ZTMIEMYQYNTOSF-UVTDQMKNSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 433.54, ALogP 2.51, HBA 7, HBD 3, PSA 98.74, QED 0.38
Compound (SMILES): CCn1c(SC(C)C(=O)O)nc2sc3c(c2c1=O)CCC3
InChIKey: BWDMSMJXEZXAPE-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of MCL1: fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of BCL2-related protein, long isoform (BCLXL). (Class of assay: confirmatory) [Related pubchem assays: 2129 (Screening assay (BCLXL inhibitors).), 2057 (Screening assay (MCL-1 inhibitors).), 2144 (Summary AID.), 2166 (Screening assay (BCLXL inhibitors).)]
Measurement: IC50 = 90143 nM (pChEMBL 4.039999961853027)
Descriptors: MW 324.43, ALogP 2.53, HBA 6, HBD 1, PSA 72.19, QED 0.69
Compound (SMILES): C=COC(=O)CSc1nc(-c2cccs2)ccc1C#N
InChIKey: LGKSSQBWNNFMIQ-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 302.38, ALogP 3.46, HBA 6, HBD 0, PSA 62.98, QED 0.48
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc3cccnc3Cl)n2)cc1OC
InChIKey: ZVJBPVOVKFEUJZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation VP16 counterscreen for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2546 (Primary counterscreen tested in the VP16 cell line at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 9959.7 nM (pChEMBL 5)
Descriptors: MW 544.94, ALogP 4.42, HBA 8, HBD 1, PSA 120.37, QED 0.31
Compound (SMILES): Cc1ccc2c(c1)c1ncnc(N3CCN(c4ccccc4)CC3)c1n2C
InChIKey: JUQDSFRVKMETHP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.46, ALogP 3.76, HBA 5, HBD 0, PSA 37.19, QED 0.55
Compound (SMILES): CCOC(=O)CNS(=O)(=O)c1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C
InChIKey: SCNANPLSNGDYJM-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 415.47, ALogP 1.75, HBA 7, HBD 1, PSA 107.36, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
InChIKey: WWPDFQGBFIREKS-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 419.48, ALogP 3.53, HBA 6, HBD 3, PSA 112.93, QED 0.4
Compound (SMILES): O=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)Nc1ccc2c(c1)OCO2
InChIKey: CRLCPBHBJOCEEW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 404.42, ALogP 3.64, HBA 6, HBD 1, PSA 86.75, QED 0.67
Compound (SMILES): Cc1cc2cc(CNC(=O)c3cccc([N+](=O)[O-])c3)ccc2[nH]1
InChIKey: IVNIMDZBVHNVOZ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 309.33, ALogP 3.31, HBA 3, HBD 2, PSA 88.03, QED 0.57
Compound (SMILES): Cc1cc(N2CCCCC2)n2ncc(-c3ccccc3)c2n1
InChIKey: ZKQFIAVYHONUFC-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 292.39, ALogP 3.7, HBA 4, HBD 0, PSA 33.43, QED 0.72
Compound (SMILES): O=C(/C=C/Nc1ccc(Br)cc1F)c1ccco1
InChIKey: HQGKDVITOZEEJT-AATRIKPKSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 310.12, ALogP 3.99, HBA 3, HBD 1, PSA 42.24, QED 0.69
Compound (SMILES): Cc1cccc(C2(c3cccc(C)c3)CC2C(=O)Nc2ccc([N+](=O)[O-])cc2O)c1
InChIKey: JWSPOYWIADRWOW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.45, ALogP 4.86, HBA 4, HBD 2, PSA 92.47, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Br)c(Cl)c1)c1ccco1
InChIKey: MDPXOHXICGMESV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.54, ALogP 3.95, HBA 2, HBD 1, PSA 42.24, QED 0.91
Compound (SMILES): COC(=O)C1=C(N)c2c(F)cccc2C1(C#N)c1ccc(F)cc1
InChIKey: PBNJGMAIWKFONB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 326.3, ALogP 2.63, HBA 4, HBD 1, PSA 76.11, QED 0.86
Compound (SMILES): CSc1nc(-c2ccco2)nn1C(=O)c1cccs1
InChIKey: WAZLNMJDGBJWQY-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50  11614.72 nM (pChEMBL 4.934999942779541)
Descriptors: MW 291.36, ALogP 3.01, HBA 7, HBD 0, PSA 60.92, QED 0.69
Compound (SMILES): O=C(NC(Nc1nc2ccc([N+](=O)[O-])cc2s1)(C(F)(F)F)C(F)(F)F)c1cccnc1
InChIKey: SFAODBVTGWNNCF-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 465.34, ALogP 4.26, HBA 7, HBD 2, PSA 110.05, QED 0.25
Compound (SMILES): Clc1ccc2[nH]c3c(NCC4CCCO4)ncnc3c2c1
InChIKey: SLQVDLGEKFUAAU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.77, ALogP 3.36, HBA 4, HBD 2, PSA 62.83, QED 0.78
Compound (SMILES): N#CCSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1
InChIKey: QVKYORAMLMVMNW-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 = 3714 nM (pChEMBL 5.429999828338623)
Descriptors: MW 406.51, ALogP 3.09, HBA 7, HBD 0, PSA 71.15, QED 0.46
Compound (SMILES): COc1ccc(-c2c3c(nc4sc(C(=O)Nc5cc(C)on5)c(N)c24)CCC3)cc1
InChIKey: BEDLVVKLVDDSHO-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay to identify enhancers of beta-glucosidase activity. (Class of assay: confirmatory) [Related pubchem assays: 784 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 420.49, ALogP 4.59, HBA 7, HBD 2, PSA 103.27, QED 0.5
Compound (SMILES): O=C1Cc2ccccc2C(=O)N1Cc1ccccc1
InChIKey: WLKLQVQYVROPCI-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  100000 nM (pChEMBL 4)
Descriptors: MW 251.29, ALogP 2.41, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): N#Cc1cc2ccccc2nc1SCc1ccccn1
InChIKey: ZSDAMVTUFIDYFC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 277.35, ALogP 3.79, HBA 4, HBD 0, PSA 49.57, QED 0.68
Compound (SMILES): COc1cccc(C2C3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)c1OC
InChIKey: UBLKAZBJUCENGO-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.43, ALogP 2.06, HBA 7, HBD 1, PSA 119.09, QED 0.86
Compound (SMILES): CC1CCN(c2oc(-c3cccc4ccccc34)nc2C#N)CC1
InChIKey: FHVAFVJETWOOPP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 317.39, ALogP 4.6, HBA 4, HBD 0, PSA 53.06, QED 0.69
Compound (SMILES): CCOc1ccc(C(=O)NC(=S)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIKey: CKIOPKFICBOUGT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.54, ALogP 4.8, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): COc1ccccc1CCC(=O)Nc1nc2ccccc2[nH]1
InChIKey: FTVLALNOPSWOJU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 295.34, ALogP 3.14, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\C=C\c1ccccc1
InChIKey: COXDMRSXWPMFJU-SBFJKYRKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.33, ALogP 2.91, HBA 3, HBD 1, PSA 66.48, QED 0.7
Compound (SMILES): c1ccc(-c2nc(NCc3ccco3)c3ccccc3n2)nc1
InChIKey: RCHIKZLXCMNBGJ-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 302.34, ALogP 3.9, HBA 5, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)no2)cc1
InChIKey: NXZPGFQRSJZSQQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.38, ALogP 3.94, HBA 4, HBD 0, PSA 55.57, QED 0.73
Compound (SMILES): Cn1c(S)nnc1-c1sc2ccccc2c1Cl
InChIKey: GIAKLMXLFBCDTC-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 281.79, ALogP 3.64, HBA 5, HBD 1, PSA 30.71, QED 0.69
Compound (SMILES): N#CC(C(=O)NC1CC1)c1nc2ccccc2nc1N1CCCC1
InChIKey: YYTNTCHZIPXYQM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 321.38, ALogP 2.12, HBA 5, HBD 1, PSA 81.91, QED 0.93
Compound (SMILES): C=CCn1c(O)c(N=NC(S)=Nc2ccccc2F)c2ccccc21
InChIKey: DCQPEFSXZNSWHI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.41, ALogP 5.37, HBA 4, HBD 2, PSA 62.24, QED 0.21
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1cc2sccc2n1Cc1ccccc1
InChIKey: UAFZGJVEVOXDCC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.46, ALogP 4.77, HBA 5, HBD 1, PSA 52.49, QED 0.55
Compound (SMILES): COc1cc(/C=C2/C(=O)NN(c3cccc(C)c3)C2=O)cc([N+](=O)[O-])c1O
InChIKey: OVGKGOCKQDNRIG-QPEQYQDCSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.33, ALogP 2.08, HBA 6, HBD 2, PSA 122.01, QED 0.37
Compound (SMILES): COc1ccc(NC2=NC(=O)S/C2=C\c2ccc(N(C)C)cc2)cc1
InChIKey: VGLXTCRPWKLVTE-ATVHPVEESA-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 353.45, ALogP 4.48, HBA 5, HBD 1, PSA 53.93, QED 0.88
Compound (SMILES): Cc1nc2nc(SCC(=O)NCc3ccco3)nn2c(C)c1Cc1c(F)cccc1Cl
InChIKey: LTMWABOXLBUJIO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 459.93, ALogP 4.13, HBA 7, HBD 1, PSA 85.32, QED 0.42
Compound (SMILES): CCCOc1[nH]cnc2c3ccccc3nc1-2
InChIKey: USDZRWGLZCOUBT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 227.27, ALogP 2.85, HBA 3, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): c1ccc2nc(-c3nc4ccccc4o3)ccc2c1
InChIKey: LEYACHSFIUEDPZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 246.27, ALogP 4.04, HBA 3, HBD 0, PSA 38.92, QED 0.51
Compound (SMILES): Cc1ccc(/C=C\c2[nH]ccc3c4ccccc4nc2-3)cc1
InChIKey: NNGGJVYFXXNRTE-KHPPLWFESA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 284.36, ALogP 5.15, HBA 1, HBD 1, PSA 28.68, QED 0.54
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIKey: ABKYLIUHKASZEZ-MOSHPQCFSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.4, ALogP 5.1, HBA 7, HBD 0, PSA 128.18, QED 0.3
Compound (SMILES): O=C(NC(=S)Nc1ccc2c(c1)OCO2)c1ccccc1
InChIKey: LNZFAJIMQDIJAR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.34, ALogP 2.54, HBA 4, HBD 2, PSA 59.59, QED 0.83
Compound (SMILES): CCCCN(CC)CCCNC(=O)c1cc2cc3ccc(OC)cc3nc2o1
InChIKey: ANBKKASGIKXMKZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.49, ALogP 4.23, HBA 5, HBD 1, PSA 67.6, QED 0.53
Compound (SMILES): O=C(O)CSCc1cnn(-c2ccccc2)c1-n1cccc1
InChIKey: RAVUISSMRVQVMP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.38, ALogP 2.98, HBA 5, HBD 1, PSA 60.05, QED 0.76
Compound (SMILES): CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21
InChIKey: TZROUMPBPJJZPR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 492.51, ALogP 3.24, HBA 7, HBD 1, PSA 100.93, QED 0.44
Compound (SMILES): COc1ccc(C2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)N2CCOCC2)c(OC)c1
InChIKey: IWVDPLLOKQNAKK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.54, ALogP 4.01, HBA 6, HBD 1, PSA 80.59, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)CCl)CC2
InChIKey: UTYPGSLYQSEHGZ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 345.83, ALogP 3.42, HBA 3, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): Cc1ccc2nc(NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)sc2c1
InChIKey: PGGBHCWMRIVRLD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 429.55, ALogP 4.72, HBA 6, HBD 2, PSA 88.16, QED 0.48
Compound (SMILES): O=C(c1ccc2c(c1)nc(S)n1c3ccccc3nc21)N1CCN(c2ncccn2)CC1
InChIKey: AXOHTWFLRFHYPE-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 50640 nM (pChEMBL 4.300000190734863)
Descriptors: MW 441.52, ALogP 3.08, HBA 8, HBD 1, PSA 79.52, QED 0.34
Compound (SMILES): COc1ccc(NC2=NC(=O)S/C2=C\c2ccc(N(C)C)cc2)cc1
InChIKey: VGLXTCRPWKLVTE-ATVHPVEESA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
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 = 2022 nM (pChEMBL 5.690000057220459)
Descriptors: MW 353.45, ALogP 4.48, HBA 5, HBD 1, PSA 53.93, QED 0.88
Compound (SMILES): COc1ccc(NC2=NC(=O)S/C2=C\c2ccc(N(C)C)cc2)cc1
InChIKey: VGLXTCRPWKLVTE-ATVHPVEESA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
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 = 2022 nM (pChEMBL 5.690000057220459)
Descriptors: MW 353.45, ALogP 4.48, HBA 5, HBD 1, PSA 53.93, QED 0.88
Compound (SMILES): O=C(CCn1nc(-c2ccccc2)ccc1=O)N1CCOCC1
InChIKey: AAZLYLAIDHSNHB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.36, ALogP 1.16, HBA 5, HBD 0, PSA 64.43, QED 0.85
Compound (SMILES): O=C(Nc1ccc(F)cc1)OCCN1CCN(Cc2ccccc2)CCC1=O
InChIKey: LNHLTYJKNJQOGK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 385.44, ALogP 3.11, HBA 4, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): COc1ccc(C2C(C(=O)N3CCC(C(N)=O)CC3)CC(=O)N2c2ccc(OC)cc2)cc1
InChIKey: DQWCKGGWEBPLGC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.52, ALogP 2.52, HBA 5, HBD 1, PSA 102.17, QED 0.73
Compound (SMILES): CC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)cc1
InChIKey: IXNTXFIQHQTZPW-NYYWCZLTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.4, ALogP 3.55, HBA 3, HBD 2, PSA 58.2, QED 0.51
Compound (SMILES): CC1=CN2C(=N)/C(=C/c3ccco3)C(=O)N=C2S1
InChIKey: QNEHKBLPIIBDAT-NYADUSNBSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 259.29, ALogP 2.45, HBA 4, HBD 1, PSA 69.66, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)cc1
InChIKey: QLKNICGNFDYXHI-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 380.47, ALogP 3.88, HBA 6, HBD 1, PSA 69.04, QED 0.63
Compound (SMILES): O=C(CSc1ccc(-c2cccs2)nn1)NCc1ccccc1Cl
InChIKey: CHNODIVFTKGMFP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.91, ALogP 4.27, HBA 5, HBD 1, PSA 54.88, QED 0.65
Compound (SMILES): CCOc1cc(C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc(OCC)c1OCC
InChIKey: GBRXBAKSGZKWJT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 440.54, ALogP 4.05, HBA 6, HBD 0, PSA 68.31, QED 0.55
Compound (SMILES): COc1ccc(COCC(O)CN(Cc2ccccc2)C(C)C)cc1OC
InChIKey: NYKRFSBGDLNHNH-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 373.49, ALogP 3.49, HBA 5, HBD 1, PSA 51.16, QED 0.65
Compound (SMILES): COc1cccc(-c2nc(-c3ccc(NC(=O)c4ccncc4)cc3)no2)c1
InChIKey: MDYSZSKSOZOJCX-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 372.38, ALogP 4.06, HBA 6, HBD 1, PSA 90.14, QED 0.57
Compound (SMILES): CCn1cc(C(=O)NCc2cccnc2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21
InChIKey: WSFVEAGQLNHYTR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 503.53, ALogP 3.04, HBA 7, HBD 1, PSA 100.68, QED 0.43
Compound (SMILES): Cc1ccc(OCC(=O)N2CCCCCC2)c(C)c1
InChIKey: IIYZAPNOICCWID-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 261.36, ALogP 3.08, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): c1ccc(P(c2ccccn2)c2ccccn2)cc1
InChIKey: MHYHLTYYPLBVPL-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 264.27, ALogP 2.23, HBA 2, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): CCCn1c(=O)c(C(=O)Nc2nnc(CC)s2)c(O)c2ccccc21
InChIKey: QZNSMDSTACPWLC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.42, ALogP 2.78, HBA 7, HBD 2, PSA 97.11, QED 0.73
Compound (SMILES): O=C(/C=C/c1cnc2ccccc2n1)NC12CC3CC(CC(C3)C1)C2
InChIKey: BCONEPVHQLGHII-AATRIKPKSA-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 333.43, ALogP 3.73, HBA 3, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): COc1ccc(OC)c(C(=O)COC(=O)CNC(=O)C2CCCCC2)c1
InChIKey: PRGFDSYUPKOSDU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.41, ALogP 2.13, HBA 6, HBD 1, PSA 90.93, QED 0.56
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccc(Br)cc1
InChIKey: UNYJPUJARUYGKS-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 371.62, ALogP 2.1, HBA 4, HBD 0, PSA 49.85, QED 0.75
Compound (SMILES): O=C1CN(C(=O)COC(=O)CNC(=O)c2ccccc2)c2ccccc2N1
InChIKey: LWOFJPJNBDQBMW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.36, ALogP 0.94, HBA 5, HBD 2, PSA 104.81, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(N2CCN(c3ccccn3)CC2)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: LFUIYCUAYNHKOU-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 507.62, ALogP 2.68, HBA 7, HBD 1, PSA 95.08, QED 0.55
Compound (SMILES): CC(=O)n1cc(Nc2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIKey: GYUDGEIHAIOLSU-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 295.3, ALogP 3.95, HBA 5, HBD 1, PSA 77.17, QED 0.59
Compound (SMILES): Cc1cccc(NC(=O)N2CCCC2C(=O)NCc2cccs2)c1
InChIKey: YVWDORXBPQHLJU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.45, ALogP 3.37, HBA 3, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): O=C(NC(=S)NCC1CCCO1)c1cccs1
InChIKey: JRQIQTUYXFSTQO-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 270.38, ALogP 1.53, HBA 4, HBD 2, PSA 50.36, QED 0.82
Compound (SMILES): CCCC(C)NC(=O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)NC(C)CCC)cc2)cc1
InChIKey: YYCHPGKSQKIZSV-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 504.65, ALogP 3.89, HBA 6, HBD 2, PSA 110.8, QED 0.4
Compound (SMILES): O=C(c1ccco1)N1CCCN(Cc2nc(-c3ccc4c(c3)OCO4)no2)CC1
InChIKey: NVPMVANJNUCUGG-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 396.4, ALogP 2.41, HBA 8, HBD 0, PSA 94.07, QED 0.66
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccccc4Br)CC3)cc21
InChIKey: KHDBEWKALZMIDG-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 561.43, ALogP 3.46, HBA 6, HBD 2, PSA 94.88, QED 0.47
Compound (SMILES): O=C(c1ccco1)N1CCCN(Cc2nc(-c3cccs3)no2)CC1
InChIKey: ZOJPJMJERFFQHJ-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 358.42, ALogP 2.74, HBA 7, HBD 0, PSA 75.61, QED 0.71
Compound (SMILES): Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cc([N+](=O)[O-])ccc4Cl)CC3)sc2c1
InChIKey: QBIBFMUMQVPSTA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 494.98, ALogP 4.21, HBA 7, HBD 1, PSA 122.51, QED 0.42
Compound (SMILES): CCn1c(/C=C/c2ccccc2)nc2ccccc2c1=O
InChIKey: CEGAREJKMWDAQN-OUKQBFOZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 276.34, ALogP 3.59, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1C
InChIKey: HAQOLTBEHWPOQH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 343.4, ALogP 2.94, HBA 3, HBD 1, PSA 56.41, QED 0.87
Compound (SMILES): O=C1C(Cl)=C(NCCN2CCCCC2)C(=O)c2ccccc21
InChIKey: AEEMKLGKYAOKOA-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 318.8, ALogP 2.59, HBA 4, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2csnn2)cc1
InChIKey: HSFKTLYCVCOBCP-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 398.46, ALogP 3.2, HBA 5, HBD 1, PSA 75.19, QED 0.66
Compound (SMILES): CCCCNC1=NN=C(c2cc3ccccc3o2)CS1
InChIKey: QVSJWAFZJVEFLS-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 287.39, ALogP 3.63, HBA 5, HBD 1, PSA 49.89, QED 0.87
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1C
InChIKey: HLCKPENXWOSSSU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.37, ALogP 2.81, HBA 4, HBD 1, PSA 64.63, QED 0.92
Compound (SMILES): COc1ccc(-c2ncncc2-c2csc(C)n2)c(O)c1
InChIKey: NOMNUEAMJJTMGN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 299.36, ALogP 3.29, HBA 6, HBD 1, PSA 68.13, QED 0.8
Compound (SMILES): O=c1c2ccccc2cnn1Cc1nnc(S)n1-c1ccccc1F
InChIKey: KCUSGQADKDQMIU-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.38, ALogP 2.45, HBA 7, HBD 1, PSA 65.6, QED 0.57
Compound (SMILES): CCc1cccc(OCCn2nc(C(=O)O)c3ccccc3c2=O)c1
InChIKey: QSVNISLDLGXEDG-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 338.36, ALogP 2.74, HBA 5, HBD 1, PSA 81.42, QED 0.75
Compound (SMILES): CN1CCN(S(=O)(=O)c2cnccc2N2CCN(c3cccc(Cl)c3)CC2)CC1
InChIKey: NMVGCIQDPVXBLI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 435.98, ALogP 2, HBA 6, HBD 0, PSA 59.99, QED 0.73
Compound (SMILES): Cc1c(C=O)c2ccccn2c1C(=O)c1ccccc1
InChIKey: HCHKTMRPVVOSNM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 263.3, ALogP 3.29, HBA 3, HBD 0, PSA 38.55, QED 0.54
Compound (SMILES): CC(C)(C)c1cc(CCC(=O)N2CCC2)cc(C(C)(C)C)c1O
InChIKey: NCPLYDUUMCVVRD-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 711.3 nM (pChEMBL 6.150000095367432)
Descriptors: MW 317.47, ALogP 4.15, HBA 2, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): CC1CC(C)CN(C(=O)Nc2ccc(Br)cc2)C1
InChIKey: CRZIGQCEMAYOOD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.22, ALogP 3.96, HBA 1, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CCCc1n[nH]c2c1C1(CCN(C(=O)OCc3ccccc3)CC1)C(C#N)=C(N)O2
InChIKey: LCLPBFROYPHOAO-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 407.47, ALogP 3.12, HBA 6, HBD 2, PSA 117.26, QED 0.8
Compound (SMILES): Cc1cc(C)c2nc3nc(C)c(C)cc3c(N)c2c1
InChIKey: SOTGJZHAXJTVBA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 251.33, ALogP 3.6, HBA 3, HBD 1, PSA 51.8, QED 0.62
Compound (SMILES): COc1ccc(OCCn2cncn2)cc1
InChIKey: JBUKUIBTDBRRAD-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 219.24, ALogP 1.37, HBA 5, HBD 0, PSA 49.17, QED 0.76
Compound (SMILES): CCC(C)n1c(SCC(=O)NC(=O)c2cccn2C)nc2ccccc2c1=O
InChIKey: GOECCRQYFHHARW-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 398.49, ALogP 2.75, HBA 7, HBD 1, PSA 85.99, QED 0.51