lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)OC(c2ccccc2)=C/C(=C/C=C2C(=O)NC(=S)NC2=O)O1
InChIKey: KITMJZYLOXZDLS-WQLSENKSSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 356.4, ALogP 2.15, HBA 5, HBD 2, PSA 76.66, QED 0.48
Compound (SMILES): COc1cc(C(=O)Oc2c(CN3CCOCC3)cc(Cl)c3cccnc23)cc(OC)c1OC
InChIKey: UAASMTARGUGDSH-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_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7555 nM (pChEMBL 5.119999885559082)
Descriptors: MW 472.93, ALogP 3.97, HBA 8, HBD 0, PSA 79.35, QED 0.38
Compound (SMILES): Cc1nnc(-c2cccc(Br)c2)c2cn(-c3ccc(Br)cc3)nc12
InChIKey: SRFXJTJKQWBUMX-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 444.13, ALogP 5.32, HBA 4, HBD 0, PSA 43.6, QED 0.42
Compound (SMILES): COc1ccc2c(c1)OCC1=C2CCC2(C)C(=O)CC=C12
InChIKey: LVHLXSRNZCXYBX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 282.34, ALogP 3.54, HBA 3, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): CC(C)CNC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12
InChIKey: NGMDGQSGCZAQOL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 417.47, ALogP 3.33, HBA 7, HBD 2, PSA 104.29, QED 0.52
Compound (SMILES): COc1ccc(CS(=O)(=O)/C(Cl)=C(/Cl)C(=O)Nc2ccc(OC)nc2)cc1
InChIKey: ZXUIHBQNPSDKNZ-FOCLMDBBSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 431.3, ALogP 3.3, HBA 6, HBD 1, PSA 94.59, QED 0.68
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3ccc(C)cc3)Cc3nnnn3CC3CCCO3)cc2c1
InChIKey: YFVDJUAQNFUABI-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 474.57, ALogP 3.63, HBA 9, HBD 1, PSA 98.42, QED 0.39
Compound (SMILES): C=C(C)COc1ccc(-c2[nH]nc(C)c2-c2ccccc2)c(O)c1
InChIKey: VAXWGBXCSPXBFY-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 320.39, ALogP 4.71, HBA 3, HBD 2, PSA 58.14, QED 0.67
Compound (SMILES): O=C(O)C1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2C2C=CCC12
InChIKey: WGUAPOVFDKLQGB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.69, ALogP 2.49, HBA 5, HBD 3, PSA 112.7, QED 0.33
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2c(Nc3ccccc3)n(-c3ccccc3)[n+]([O-])c2c1
InChIKey: PFRGBIMYBUYCDL-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 21750 nM (pChEMBL 4.659999847412109)
Descriptors: MW 391.34, ALogP 3.82, HBA 7, HBD 1, PSA 130.18, QED 0.24
Compound (SMILES): CS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIKey: OACAJASVXJLTAT-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. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.31, ALogP 2.63, HBA 5, HBD 0, PSA 59.92, QED 0.8
Compound (SMILES): Oc1nc2ccccc2n2c(-c3ccccc3)nnc12
InChIKey: WNTCOOOGTSGZLG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.27, ALogP 2.65, HBA 5, HBD 1, PSA 63.31, QED 0.57
Compound (SMILES): O=C(CC(O)(C(F)(F)F)C(F)(F)F)Nc1ccc(Cl)c(Cl)c1
InChIKey: OPKJUDPAICUZRP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.08, ALogP 4.18, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1ccccc1
InChIKey: GXRCRWHOJBKTEG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 378.41, ALogP 4.12, HBA 7, HBD 1, PSA 94.05, QED 0.5
Compound (SMILES): CC1(C)OC(c2ccccc2)=C/C(=C/C=C2C(=O)NC(=S)NC2=O)O1
InChIKey: KITMJZYLOXZDLS-WQLSENKSSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.4, ALogP 2.15, HBA 5, HBD 2, PSA 76.66, QED 0.48
Compound (SMILES): COc1cc(C(=O)Oc2c(CN3CCOCC3)cc(Cl)c3cccnc23)cc(OC)c1OC
InChIKey: UAASMTARGUGDSH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  19853 nM (pChEMBL 4.702000141143799)
Descriptors: MW 472.93, ALogP 3.97, HBA 8, HBD 0, PSA 79.35, QED 0.38
Compound (SMILES): Cc1nnc(-c2cccc(Br)c2)c2cn(-c3ccc(Br)cc3)nc12
InChIKey: SRFXJTJKQWBUMX-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 444.13, ALogP 5.32, HBA 4, HBD 0, PSA 43.6, QED 0.42
Compound (SMILES): COc1ccc2c(c1)OCC1=C2CCC2(C)C(=O)CC=C12
InChIKey: LVHLXSRNZCXYBX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.34, ALogP 3.54, HBA 3, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): CC(C)CNC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12
InChIKey: NGMDGQSGCZAQOL-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 5595 nM (pChEMBL 5.25)
Descriptors: MW 417.47, ALogP 3.33, HBA 7, HBD 2, PSA 104.29, QED 0.52
Compound (SMILES): COc1ccc(CS(=O)(=O)/C(Cl)=C(/Cl)C(=O)Nc2ccc(OC)nc2)cc1
InChIKey: ZXUIHBQNPSDKNZ-FOCLMDBBSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 431.3, ALogP 3.3, HBA 6, HBD 1, PSA 94.59, QED 0.68
Compound (SMILES): O=C(O)C1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2C2C=CCC12
InChIKey: WGUAPOVFDKLQGB-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 310.69, ALogP 2.49, HBA 5, HBD 3, PSA 112.7, QED 0.33
Compound (SMILES): CS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIKey: OACAJASVXJLTAT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.31, ALogP 2.63, HBA 5, HBD 0, PSA 59.92, QED 0.8
Compound (SMILES): Oc1nc2ccccc2n2c(-c3ccccc3)nnc12
InChIKey: WNTCOOOGTSGZLG-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 262.27, ALogP 2.65, HBA 5, HBD 1, PSA 63.31, QED 0.57
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1ccccc1
InChIKey: GXRCRWHOJBKTEG-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 378.41, ALogP 4.12, HBA 7, HBD 1, PSA 94.05, QED 0.5
Compound (SMILES): CC1(C)OC(c2ccccc2)=C/C(=C/C=C2C(=O)NC(=S)NC2=O)O1
InChIKey: KITMJZYLOXZDLS-WQLSENKSSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.4, ALogP 2.15, HBA 5, HBD 2, PSA 76.66, QED 0.48
Compound (SMILES): COc1cc(C(=O)Oc2c(CN3CCOCC3)cc(Cl)c3cccnc23)cc(OC)c1OC
InChIKey: UAASMTARGUGDSH-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 2737 nM (pChEMBL 5.559999942779541)
Descriptors: MW 472.93, ALogP 3.97, HBA 8, HBD 0, PSA 79.35, QED 0.38
Compound (SMILES): Cc1nnc(-c2cccc(Br)c2)c2cn(-c3ccc(Br)cc3)nc12
InChIKey: SRFXJTJKQWBUMX-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 444.13, ALogP 5.32, HBA 4, HBD 0, PSA 43.6, QED 0.42
Compound (SMILES): COc1ccc2c(c1)OCC1=C2CCC2(C)C(=O)CC=C12
InChIKey: LVHLXSRNZCXYBX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.34, ALogP 3.54, HBA 3, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): COc1ccc(CS(=O)(=O)/C(Cl)=C(/Cl)C(=O)Nc2ccc(OC)nc2)cc1
InChIKey: ZXUIHBQNPSDKNZ-FOCLMDBBSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 3884 nM (pChEMBL 5.409999847412109)
Descriptors: MW 431.3, ALogP 3.3, HBA 6, HBD 1, PSA 94.59, QED 0.68
Compound (SMILES): O=C(O)C1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2C2C=CCC12
InChIKey: WGUAPOVFDKLQGB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.69, ALogP 2.49, HBA 5, HBD 3, PSA 112.7, QED 0.33
Compound (SMILES): CS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIKey: OACAJASVXJLTAT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.31, ALogP 2.63, HBA 5, HBD 0, PSA 59.92, QED 0.8
Compound (SMILES): Oc1nc2ccccc2n2c(-c3ccccc3)nnc12
InChIKey: WNTCOOOGTSGZLG-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 262.27, ALogP 2.65, HBA 5, HBD 1, PSA 63.31, QED 0.57
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1ccccc1
InChIKey: GXRCRWHOJBKTEG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 = 15330 nM (pChEMBL 4.809999942779541)
Descriptors: MW 378.41, ALogP 4.12, HBA 7, HBD 1, PSA 94.05, QED 0.5
Compound (SMILES): CC1(C)OC(c2ccccc2)=C/C(=C/C=C2C(=O)NC(=S)NC2=O)O1
InChIKey: KITMJZYLOXZDLS-WQLSENKSSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.4, ALogP 2.15, HBA 5, HBD 2, PSA 76.66, QED 0.48
Compound (SMILES): COc1cc(C(=O)Oc2c(CN3CCOCC3)cc(Cl)c3cccnc23)cc(OC)c1OC
InChIKey: UAASMTARGUGDSH-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 472.93, ALogP 3.97, HBA 8, HBD 0, PSA 79.35, QED 0.38
Compound (SMILES): Cc1nnc(-c2cccc(Br)c2)c2cn(-c3ccc(Br)cc3)nc12
InChIKey: SRFXJTJKQWBUMX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 444.13, ALogP 5.32, HBA 4, HBD 0, PSA 43.6, QED 0.42
Compound (SMILES): COc1ccc2c(c1)OCC1=C2CCC2(C)C(=O)CC=C12
InChIKey: LVHLXSRNZCXYBX-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 282.34, ALogP 3.54, HBA 3, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): COc1ccc(CS(=O)(=O)/C(Cl)=C(/Cl)C(=O)Nc2ccc(OC)nc2)cc1
InChIKey: ZXUIHBQNPSDKNZ-FOCLMDBBSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 51830 nM (pChEMBL 4.289999961853027)
Descriptors: MW 431.3, ALogP 3.3, HBA 6, HBD 1, PSA 94.59, QED 0.68
Compound (SMILES): O=C(O)C1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2C2C=CCC12
InChIKey: WGUAPOVFDKLQGB-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.69, ALogP 2.49, HBA 5, HBD 3, PSA 112.7, QED 0.33
Compound (SMILES): CS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIKey: OACAJASVXJLTAT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.31, ALogP 2.63, HBA 5, HBD 0, PSA 59.92, QED 0.8
Compound (SMILES): Oc1nc2ccccc2n2c(-c3ccccc3)nnc12
InChIKey: WNTCOOOGTSGZLG-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  34374.45 nM (pChEMBL 4.464000225067139)
Descriptors: MW 262.27, ALogP 2.65, HBA 5, HBD 1, PSA 63.31, QED 0.57
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1ccccc1
InChIKey: GXRCRWHOJBKTEG-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 97740 nM (pChEMBL 4.010000228881836)
Descriptors: MW 378.41, ALogP 4.12, HBA 7, HBD 1, PSA 94.05, QED 0.5
Compound (SMILES): CC1(C)OC(c2ccccc2)=C/C(=C/C=C2C(=O)NC(=S)NC2=O)O1
InChIKey: KITMJZYLOXZDLS-WQLSENKSSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 356.4, ALogP 2.15, HBA 5, HBD 2, PSA 76.66, QED 0.48
Compound (SMILES): Cc1nnc(-c2cccc(Br)c2)c2cn(-c3ccc(Br)cc3)nc12
InChIKey: SRFXJTJKQWBUMX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 444.13, ALogP 5.32, HBA 4, HBD 0, PSA 43.6, QED 0.42
Compound (SMILES): COc1ccc(CS(=O)(=O)/C(Cl)=C(/Cl)C(=O)Nc2ccc(OC)nc2)cc1
InChIKey: ZXUIHBQNPSDKNZ-FOCLMDBBSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 > 49739 nM (pChEMBL 4.302999973297119)
Descriptors: MW 431.3, ALogP 3.3, HBA 6, HBD 1, PSA 94.59, QED 0.68
Compound (SMILES): O=C(O)C1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2C2C=CCC12
InChIKey: WGUAPOVFDKLQGB-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 19148 nM (pChEMBL 4.71999979019165)
Descriptors: MW 310.69, ALogP 2.49, HBA 5, HBD 3, PSA 112.7, QED 0.33
Compound (SMILES): CS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIKey: OACAJASVXJLTAT-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.31, ALogP 2.63, HBA 5, HBD 0, PSA 59.92, QED 0.8
Compound (SMILES): Oc1nc2ccccc2n2c(-c3ccccc3)nnc12
InChIKey: WNTCOOOGTSGZLG-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 = 41600 nM (pChEMBL 4.380000114440918)
Descriptors: MW 262.27, ALogP 2.65, HBA 5, HBD 1, PSA 63.31, QED 0.57
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1ccccc1
InChIKey: GXRCRWHOJBKTEG-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.41, ALogP 4.12, HBA 7, HBD 1, PSA 94.05, QED 0.5
Compound (SMILES): CC1(C)OC(c2ccccc2)=C/C(=C/C=C2C(=O)NC(=S)NC2=O)O1
InChIKey: KITMJZYLOXZDLS-WQLSENKSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.4, ALogP 2.15, HBA 5, HBD 2, PSA 76.66, QED 0.48
Compound (SMILES): O=C(O)C1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2C2C=CCC12
InChIKey: WGUAPOVFDKLQGB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 310.69, ALogP 2.49, HBA 5, HBD 3, PSA 112.7, QED 0.33
Compound (SMILES): CS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIKey: OACAJASVXJLTAT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 308.31, ALogP 2.63, HBA 5, HBD 0, PSA 59.92, QED 0.8
Compound (SMILES): Oc1nc2ccccc2n2c(-c3ccccc3)nnc12
InChIKey: WNTCOOOGTSGZLG-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 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 262.27, ALogP 2.65, HBA 5, HBD 1, PSA 63.31, QED 0.57
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1ccccc1
InChIKey: GXRCRWHOJBKTEG-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  5156 nM (pChEMBL 5.288000106811523)
Descriptors: MW 378.41, ALogP 4.12, HBA 7, HBD 1, PSA 94.05, QED 0.5
Compound (SMILES): CC1(C)OC(c2ccccc2)=C/C(=C/C=C2C(=O)NC(=S)NC2=O)O1
InChIKey: KITMJZYLOXZDLS-WQLSENKSSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.4, ALogP 2.15, HBA 5, HBD 2, PSA 76.66, QED 0.48
Compound (SMILES): O=C(O)C1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2C2C=CCC12
InChIKey: WGUAPOVFDKLQGB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 310.69, ALogP 2.49, HBA 5, HBD 3, PSA 112.7, QED 0.33
Compound (SMILES): CS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIKey: OACAJASVXJLTAT-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 308.31, ALogP 2.63, HBA 5, HBD 0, PSA 59.92, QED 0.8
Compound (SMILES): Oc1nc2ccccc2n2c(-c3ccccc3)nnc12
InChIKey: WNTCOOOGTSGZLG-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  8260 nM (pChEMBL 5.083000183105469)
Descriptors: MW 262.27, ALogP 2.65, HBA 5, HBD 1, PSA 63.31, QED 0.57
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1ccccc1
InChIKey: GXRCRWHOJBKTEG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 378.41, ALogP 4.12, HBA 7, HBD 1, PSA 94.05, QED 0.5
Compound (SMILES): CC1(C)OC(c2ccccc2)=C/C(=C/C=C2C(=O)NC(=S)NC2=O)O1
InChIKey: KITMJZYLOXZDLS-WQLSENKSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.4, ALogP 2.15, HBA 5, HBD 2, PSA 76.66, QED 0.48
Compound (SMILES): O=C(O)C1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2C2C=CCC12
InChIKey: WGUAPOVFDKLQGB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.69, ALogP 2.49, HBA 5, HBD 3, PSA 112.7, QED 0.33
Compound (SMILES): CS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIKey: OACAJASVXJLTAT-UHFFFAOYSA-N
Target: Large ribosomal subunit protein eL19A (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P0CX82
Assay: PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomyces cerevisiae specifically RPL19A based on MLPCN hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1908, AID488814, AID488818]
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 308.31, ALogP 2.63, HBA 5, HBD 0, PSA 59.92, QED 0.8
Compound (SMILES): Oc1nc2ccccc2n2c(-c3ccccc3)nnc12
InChIKey: WNTCOOOGTSGZLG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 262.27, ALogP 2.65, HBA 5, HBD 1, PSA 63.31, QED 0.57
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1ccccc1
InChIKey: GXRCRWHOJBKTEG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 378.41, ALogP 4.12, HBA 7, HBD 1, PSA 94.05, QED 0.5
Compound (SMILES): O=C(O)C1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2C2C=CCC12
InChIKey: WGUAPOVFDKLQGB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 521 ]
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 310.69, ALogP 2.49, HBA 5, HBD 3, PSA 112.7, QED 0.33
Compound (SMILES): CS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIKey: OACAJASVXJLTAT-UHFFFAOYSA-N
Target: General amino acid permease AGP1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P25376
Assay: PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomyces cerevisiae specifically AGP1 based on MLPCN hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1908, AID488790, AID488818]
Measurement: EC50 = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 308.31, ALogP 2.63, HBA 5, HBD 0, PSA 59.92, QED 0.8
Compound (SMILES): Oc1nc2ccccc2n2c(-c3ccccc3)nnc12
InChIKey: WNTCOOOGTSGZLG-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 262.27, ALogP 2.65, HBA 5, HBD 1, PSA 63.31, QED 0.57
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1ccccc1
InChIKey: GXRCRWHOJBKTEG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 378.41, ALogP 4.12, HBA 7, HBD 1, PSA 94.05, QED 0.5
Compound (SMILES): O=C(O)C1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2C2C=CCC12
InChIKey: WGUAPOVFDKLQGB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.69, ALogP 2.49, HBA 5, HBD 3, PSA 112.7, QED 0.33
Compound (SMILES): Oc1nc2ccccc2n2c(-c3ccccc3)nnc12
InChIKey: WNTCOOOGTSGZLG-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.27, ALogP 2.65, HBA 5, HBD 1, PSA 63.31, QED 0.57
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1ccccc1
InChIKey: GXRCRWHOJBKTEG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.41, ALogP 4.12, HBA 7, HBD 1, PSA 94.05, QED 0.5
Compound (SMILES): O=C(O)C1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2C2C=CCC12
InChIKey: WGUAPOVFDKLQGB-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 310.69, ALogP 2.49, HBA 5, HBD 3, PSA 112.7, QED 0.33
Compound (SMILES): Oc1nc2ccccc2n2c(-c3ccccc3)nnc12
InChIKey: WNTCOOOGTSGZLG-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule 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 262.27, ALogP 2.65, HBA 5, HBD 1, PSA 63.31, QED 0.57
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1ccccc1
InChIKey: GXRCRWHOJBKTEG-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 378.41, ALogP 4.12, HBA 7, HBD 1, PSA 94.05, QED 0.5
Compound (SMILES): O=C(O)C1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2C2C=CCC12
InChIKey: WGUAPOVFDKLQGB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.69, ALogP 2.49, HBA 5, HBD 3, PSA 112.7, QED 0.33
Compound (SMILES): Oc1nc2ccccc2n2c(-c3ccccc3)nnc12
InChIKey: WNTCOOOGTSGZLG-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 22490 nM (pChEMBL 4.650000095367432)
Descriptors: MW 262.27, ALogP 2.65, HBA 5, HBD 1, PSA 63.31, QED 0.57
Compound (SMILES): O=C(O)C1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2C2C=CCC12
InChIKey: WGUAPOVFDKLQGB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 310.69, ALogP 2.49, HBA 5, HBD 3, PSA 112.7, QED 0.33
Compound (SMILES): Oc1nc2ccccc2n2c(-c3ccccc3)nnc12
InChIKey: WNTCOOOGTSGZLG-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 262.27, ALogP 2.65, HBA 5, HBD 1, PSA 63.31, QED 0.57
Compound (SMILES): O=C(O)C1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2C2C=CCC12
InChIKey: WGUAPOVFDKLQGB-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 310.69, ALogP 2.49, HBA 5, HBD 3, PSA 112.7, QED 0.33
Compound (SMILES): Oc1nc2ccccc2n2c(-c3ccccc3)nnc12
InChIKey: WNTCOOOGTSGZLG-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.27, ALogP 2.65, HBA 5, HBD 1, PSA 63.31, QED 0.57
Compound (SMILES): O=C(O)C1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2C2C=CCC12
InChIKey: WGUAPOVFDKLQGB-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 310.69, ALogP 2.49, HBA 5, HBD 3, PSA 112.7, QED 0.33
Compound (SMILES): Oc1nc2ccccc2n2c(-c3ccccc3)nnc12
InChIKey: WNTCOOOGTSGZLG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 262.27, ALogP 2.65, HBA 5, HBD 1, PSA 63.31, QED 0.57
Compound (SMILES): O=C(O)C1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2C2C=CCC12
InChIKey: WGUAPOVFDKLQGB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 310.69, ALogP 2.49, HBA 5, HBD 3, PSA 112.7, QED 0.33
Compound (SMILES): Oc1nc2ccccc2n2c(-c3ccccc3)nnc12
InChIKey: WNTCOOOGTSGZLG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 262.27, ALogP 2.65, HBA 5, HBD 1, PSA 63.31, QED 0.57
Compound (SMILES): O=C(O)C1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2C2C=CCC12
InChIKey: WGUAPOVFDKLQGB-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 310.69, ALogP 2.49, HBA 5, HBD 3, PSA 112.7, QED 0.33
Compound (SMILES): Oc1nc2ccccc2n2c(-c3ccccc3)nnc12
InChIKey: WNTCOOOGTSGZLG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 262.27, ALogP 2.65, HBA 5, HBD 1, PSA 63.31, QED 0.57
Compound (SMILES): O=C(O)C1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2C2C=CCC12
InChIKey: WGUAPOVFDKLQGB-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493244, AID504337, AID504635]
Measurement: IC50 = 10997 nM (pChEMBL 4.960000038146973)
Descriptors: MW 310.69, ALogP 2.49, HBA 5, HBD 3, PSA 112.7, QED 0.33
Compound (SMILES): O=C(O)C1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2C2C=CCC12
InChIKey: WGUAPOVFDKLQGB-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  9860 nM (pChEMBL 5.00600004196167)
Descriptors: MW 310.69, ALogP 2.49, HBA 5, HBD 3, PSA 112.7, QED 0.33
Compound (SMILES): O=C(O)C1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2C2C=CCC12
InChIKey: WGUAPOVFDKLQGB-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 12760 nM (pChEMBL 4.889999866485596)
Descriptors: MW 310.69, ALogP 2.49, HBA 5, HBD 3, PSA 112.7, QED 0.33
Compound (SMILES): O=C(O)C1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2C2C=CCC12
InChIKey: WGUAPOVFDKLQGB-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 = 35393 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.69, ALogP 2.49, HBA 5, HBD 3, PSA 112.7, QED 0.33