lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)c1ccc(O)c(O)c1
InChIKey: APBXJKZUYAAVJS-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 = 11134.5 nM (pChEMBL 4.949999809265137)
Descriptors: MW 458.59, ALogP 4.59, HBA 10, HBD 2, PSA 101.13, QED 0.22
Compound (SMILES): Oc1ccc(-c2nc(-c3ccc(O)c(O)c3)cs2)cc1
InChIKey: FSQMZTBSNBWMOW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.32, ALogP 3.59, HBA 5, HBD 3, PSA 73.58, QED 0.63
Compound (SMILES): CC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)C1CCCCC1
InChIKey: NVNGUFUOKYOUJL-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 331.8, ALogP 3.7, HBA 3, HBD 0, PSA 54.45, QED 0.83
Compound (SMILES): Cc1ccc2[nH]c(-c3cccc(N)c3)nc2c1
InChIKey: QMAYVPKZQSUHGI-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 223.28, ALogP 3.12, HBA 2, HBD 2, PSA 54.7, QED 0.62
Compound (SMILES): O=C(O)C1Nc2c(O)cccc2C2C=CCC12
InChIKey: VQPJWSZWDZNVOJ-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 231.25, ALogP 1.93, HBA 3, HBD 3, PSA 69.56, QED 0.51
Compound (SMILES): Cc1cc(O)c(-c2cc(O)c(C)cc2O)cc1O
InChIKey: DSVRCBOSZSZMRX-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 246.26, ALogP 2.79, HBA 4, HBD 4, PSA 80.92, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O
InChIKey: HWXIGFIVGWUZAO-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.26, ALogP -1.19, HBA 8, HBD 0, PSA 80.28, QED 0.68
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C/C=C/c3ccco3)C2=O)cc1
InChIKey: KAAOWFYJWYUWIZ-RPGBBNPCSA-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 = 5967 nM (pChEMBL 5.21999979019165)
Descriptors: MW 322.32, ALogP 2.81, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): Clc1ccc(C2=Nn3c(nnc3-c3[nH]nc4c3CCC4)SC2)cc1Cl
InChIKey: AKVGDCSDHQWUBP-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. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 391.29, ALogP 3.82, HBA 6, HBD 1, PSA 71.75, QED 0.72
Compound (SMILES): COc1ccc2nc(N=C(S)N(C)C)sc2c1
InChIKey: NRJLSHZZYRBGGG-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 46100 nM (pChEMBL 4.340000152587891)
Descriptors: MW 267.38, ALogP 2.78, HBA 4, HBD 1, PSA 37.72, QED 0.52
Compound (SMILES): CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)c1ccc(O)c(O)c1
InChIKey: APBXJKZUYAAVJS-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 = 68780 nM (pChEMBL 4.159999847412109)
Descriptors: MW 458.59, ALogP 4.59, HBA 10, HBD 2, PSA 101.13, QED 0.22
Compound (SMILES): Oc1ccc(-c2nc(-c3ccc(O)c(O)c3)cs2)cc1
InChIKey: FSQMZTBSNBWMOW-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 285.32, ALogP 3.59, HBA 5, HBD 3, PSA 73.58, QED 0.63
Compound (SMILES): CC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)C1CCCCC1
InChIKey: NVNGUFUOKYOUJL-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High content imaging assay of the inhibition of receptor-mediated beta-arrestin GFP translocation to cytosolic compartments Secondary Screen (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2079, AID2397, AID2480, AID463201, AID463202, AID463217, AID463227, AID463228, AID488987]
Measurement: IC50 = 5552.76 nM (pChEMBL 5.25)
Descriptors: MW 331.8, ALogP 3.7, HBA 3, HBD 0, PSA 54.45, QED 0.83
Compound (SMILES): O=C(O)C1Nc2c(O)cccc2C2C=CCC12
InChIKey: VQPJWSZWDZNVOJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 231.25, ALogP 1.93, HBA 3, HBD 3, PSA 69.56, QED 0.51
Compound (SMILES): Cc1cc(O)c(-c2cc(O)c(C)cc2O)cc1O
InChIKey: DSVRCBOSZSZMRX-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 246.26, ALogP 2.79, HBA 4, HBD 4, PSA 80.92, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O
InChIKey: HWXIGFIVGWUZAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.26, ALogP -1.19, HBA 8, HBD 0, PSA 80.28, QED 0.68
Compound (SMILES): Clc1ccc(C2=Nn3c(nnc3-c3[nH]nc4c3CCC4)SC2)cc1Cl
InChIKey: AKVGDCSDHQWUBP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.29, ALogP 3.82, HBA 6, HBD 1, PSA 71.75, QED 0.72
Compound (SMILES): CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)c1ccc(O)c(O)c1
InChIKey: APBXJKZUYAAVJS-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 458.59, ALogP 4.59, HBA 10, HBD 2, PSA 101.13, QED 0.22
Compound (SMILES): Oc1ccc(-c2nc(-c3ccc(O)c(O)c3)cs2)cc1
InChIKey: FSQMZTBSNBWMOW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.32, ALogP 3.59, HBA 5, HBD 3, PSA 73.58, QED 0.63
Compound (SMILES): CC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)C1CCCCC1
InChIKey: NVNGUFUOKYOUJL-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 331.8, ALogP 3.7, HBA 3, HBD 0, PSA 54.45, QED 0.83
Compound (SMILES): O=C(O)C1Nc2c(O)cccc2C2C=CCC12
InChIKey: VQPJWSZWDZNVOJ-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 = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 231.25, ALogP 1.93, HBA 3, HBD 3, PSA 69.56, QED 0.51
Compound (SMILES): Cc1cc(O)c(-c2cc(O)c(C)cc2O)cc1O
InChIKey: DSVRCBOSZSZMRX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 246.26, ALogP 2.79, HBA 4, HBD 4, PSA 80.92, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O
InChIKey: HWXIGFIVGWUZAO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.26, ALogP -1.19, HBA 8, HBD 0, PSA 80.28, QED 0.68
Compound (SMILES): CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)c1ccc(O)c(O)c1
InChIKey: APBXJKZUYAAVJS-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.59, ALogP 4.59, HBA 10, HBD 2, PSA 101.13, QED 0.22
Compound (SMILES): Oc1ccc(-c2nc(-c3ccc(O)c(O)c3)cs2)cc1
InChIKey: FSQMZTBSNBWMOW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 285.32, ALogP 3.59, HBA 5, HBD 3, PSA 73.58, QED 0.63
Compound (SMILES): CC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)C1CCCCC1
InChIKey: NVNGUFUOKYOUJL-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 8080 nM (pChEMBL 5.0929999351501465)
Descriptors: MW 331.8, ALogP 3.7, HBA 3, HBD 0, PSA 54.45, QED 0.83
Compound (SMILES): O=C(O)C1Nc2c(O)cccc2C2C=CCC12
InChIKey: VQPJWSZWDZNVOJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 231.25, ALogP 1.93, HBA 3, HBD 3, PSA 69.56, QED 0.51
Compound (SMILES): Cc1cc(O)c(-c2cc(O)c(C)cc2O)cc1O
InChIKey: DSVRCBOSZSZMRX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 246.26, ALogP 2.79, HBA 4, HBD 4, PSA 80.92, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O
InChIKey: HWXIGFIVGWUZAO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.26, ALogP -1.19, HBA 8, HBD 0, PSA 80.28, QED 0.68
Compound (SMILES): CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)c1ccc(O)c(O)c1
InChIKey: APBXJKZUYAAVJS-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50  1840 nM (pChEMBL 5.735000133514404)
Descriptors: MW 458.59, ALogP 4.59, HBA 10, HBD 2, PSA 101.13, QED 0.22
Compound (SMILES): Oc1ccc(-c2nc(-c3ccc(O)c(O)c3)cs2)cc1
InChIKey: FSQMZTBSNBWMOW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 285.32, ALogP 3.59, HBA 5, HBD 3, PSA 73.58, QED 0.63
Compound (SMILES): CC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)C1CCCCC1
InChIKey: NVNGUFUOKYOUJL-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 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 331.8, ALogP 3.7, HBA 3, HBD 0, PSA 54.45, QED 0.83
Compound (SMILES): O=C(O)C1Nc2c(O)cccc2C2C=CCC12
InChIKey: VQPJWSZWDZNVOJ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 231.25, ALogP 1.93, HBA 3, HBD 3, PSA 69.56, QED 0.51
Compound (SMILES): Cc1cc(O)c(-c2cc(O)c(C)cc2O)cc1O
InChIKey: DSVRCBOSZSZMRX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 2266, 1721, 1379 ]
Measurement: Potency = 20575 nM (pChEMBL 4.690000057220459)
Descriptors: MW 246.26, ALogP 2.79, HBA 4, HBD 4, PSA 80.92, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O
InChIKey: HWXIGFIVGWUZAO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.26, ALogP -1.19, HBA 8, HBD 0, PSA 80.28, QED 0.68
Compound (SMILES): Oc1ccc(-c2nc(-c3ccc(O)c(O)c3)cs2)cc1
InChIKey: FSQMZTBSNBWMOW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.32, ALogP 3.59, HBA 5, HBD 3, PSA 73.58, QED 0.63
Compound (SMILES): CC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)C1CCCCC1
InChIKey: NVNGUFUOKYOUJL-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 3511 nM (pChEMBL 5.460000038146973)
Descriptors: MW 331.8, ALogP 3.7, HBA 3, HBD 0, PSA 54.45, QED 0.83
Compound (SMILES): O=C(O)C1Nc2c(O)cccc2C2C=CCC12
InChIKey: VQPJWSZWDZNVOJ-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the Hepatitis C Virus non-structural protein 3 helicase (NS3). (Class of assay: confirmatory) [Related pubchem assays: 1830 (Summary AID.), 1800 (Primary screen (NS3 inhibitors).), 1943 (Confirmation screen (NS3 inhibitors).)]
Measurement: IC50 = 3432 nM (pChEMBL 5.460000038146973)
Descriptors: MW 231.25, ALogP 1.93, HBA 3, HBD 3, PSA 69.56, QED 0.51
Compound (SMILES): Cc1cc(O)c(-c2cc(O)c(C)cc2O)cc1O
InChIKey: DSVRCBOSZSZMRX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 246.26, ALogP 2.79, HBA 4, HBD 4, PSA 80.92, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O
InChIKey: HWXIGFIVGWUZAO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.26, ALogP -1.19, HBA 8, HBD 0, PSA 80.28, QED 0.68
Compound (SMILES): Oc1ccc(-c2nc(-c3ccc(O)c(O)c3)cs2)cc1
InChIKey: FSQMZTBSNBWMOW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 285.32, ALogP 3.59, HBA 5, HBD 3, PSA 73.58, QED 0.63
Compound (SMILES): CC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)C1CCCCC1
InChIKey: NVNGUFUOKYOUJL-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.8, ALogP 3.7, HBA 3, HBD 0, PSA 54.45, QED 0.83
Compound (SMILES): O=C(O)C1Nc2c(O)cccc2C2C=CCC12
InChIKey: VQPJWSZWDZNVOJ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 231.25, ALogP 1.93, HBA 3, HBD 3, PSA 69.56, QED 0.51
Compound (SMILES): Cc1cc(O)c(-c2cc(O)c(C)cc2O)cc1O
InChIKey: DSVRCBOSZSZMRX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 246.26, ALogP 2.79, HBA 4, HBD 4, PSA 80.92, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O
InChIKey: HWXIGFIVGWUZAO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.26, ALogP -1.19, HBA 8, HBD 0, PSA 80.28, QED 0.68
Compound (SMILES): Oc1ccc(-c2nc(-c3ccc(O)c(O)c3)cs2)cc1
InChIKey: FSQMZTBSNBWMOW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 285.32, ALogP 3.59, HBA 5, HBD 3, PSA 73.58, QED 0.63
Compound (SMILES): CC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)C1CCCCC1
InChIKey: NVNGUFUOKYOUJL-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 4547.03 nM (pChEMBL 5.340000152587891)
Descriptors: MW 331.8, ALogP 3.7, HBA 3, HBD 0, PSA 54.45, QED 0.83
Compound (SMILES): O=C(O)C1Nc2c(O)cccc2C2C=CCC12
InChIKey: VQPJWSZWDZNVOJ-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 = 47700 nM (pChEMBL 4.320000171661377)
Descriptors: MW 231.25, ALogP 1.93, HBA 3, HBD 3, PSA 69.56, QED 0.51
Compound (SMILES): Cc1cc(O)c(-c2cc(O)c(C)cc2O)cc1O
InChIKey: DSVRCBOSZSZMRX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 246.26, ALogP 2.79, HBA 4, HBD 4, PSA 80.92, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O
InChIKey: HWXIGFIVGWUZAO-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.26, ALogP -1.19, HBA 8, HBD 0, PSA 80.28, QED 0.68
Compound (SMILES): Oc1ccc(-c2nc(-c3ccc(O)c(O)c3)cs2)cc1
InChIKey: FSQMZTBSNBWMOW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 285.32, ALogP 3.59, HBA 5, HBD 3, PSA 73.58, QED 0.63
Compound (SMILES): CC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)C1CCCCC1
InChIKey: NVNGUFUOKYOUJL-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 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 331.8, ALogP 3.7, HBA 3, HBD 0, PSA 54.45, QED 0.83
Compound (SMILES): O=C(O)C1Nc2c(O)cccc2C2C=CCC12
InChIKey: VQPJWSZWDZNVOJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 231.25, ALogP 1.93, HBA 3, HBD 3, PSA 69.56, QED 0.51
Compound (SMILES): Cc1cc(O)c(-c2cc(O)c(C)cc2O)cc1O
InChIKey: DSVRCBOSZSZMRX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 246.26, ALogP 2.79, HBA 4, HBD 4, PSA 80.92, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O
InChIKey: HWXIGFIVGWUZAO-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.26, ALogP -1.19, HBA 8, HBD 0, PSA 80.28, QED 0.68
Compound (SMILES): Oc1ccc(-c2nc(-c3ccc(O)c(O)c3)cs2)cc1
InChIKey: FSQMZTBSNBWMOW-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 = 11134.5 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.32, ALogP 3.59, HBA 5, HBD 3, PSA 73.58, QED 0.63
Compound (SMILES): CC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)C1CCCCC1
InChIKey: NVNGUFUOKYOUJL-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  38280 nM (pChEMBL 4.416999816894531)
Descriptors: MW 331.8, ALogP 3.7, HBA 3, HBD 0, PSA 54.45, QED 0.83
Compound (SMILES): O=C(O)C1Nc2c(O)cccc2C2C=CCC12
InChIKey: VQPJWSZWDZNVOJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 231.25, ALogP 1.93, HBA 3, HBD 3, PSA 69.56, QED 0.51
Compound (SMILES): Cc1cc(O)c(-c2cc(O)c(C)cc2O)cc1O
InChIKey: DSVRCBOSZSZMRX-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 246.26, ALogP 2.79, HBA 4, HBD 4, PSA 80.92, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O
InChIKey: HWXIGFIVGWUZAO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.26, ALogP -1.19, HBA 8, HBD 0, PSA 80.28, QED 0.68
Compound (SMILES): Oc1ccc(-c2nc(-c3ccc(O)c(O)c3)cs2)cc1
InChIKey: FSQMZTBSNBWMOW-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 285.32, ALogP 3.59, HBA 5, HBD 3, PSA 73.58, QED 0.63
Compound (SMILES): CC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)C1CCCCC1
InChIKey: NVNGUFUOKYOUJL-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 < 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 331.8, ALogP 3.7, HBA 3, HBD 0, PSA 54.45, QED 0.83
Compound (SMILES): O=C(O)C1Nc2c(O)cccc2C2C=CCC12
InChIKey: VQPJWSZWDZNVOJ-UHFFFAOYSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: PUBCHEM_BIOASSAY: In Vitro Hsc70 Dose Response Fluorescence Polarization Assay. (Class of assay: confirmatory) [Related pubchem assays: 1072 ]
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 231.25, ALogP 1.93, HBA 3, HBD 3, PSA 69.56, QED 0.51
Compound (SMILES): Cc1cc(O)c(-c2cc(O)c(C)cc2O)cc1O
InChIKey: DSVRCBOSZSZMRX-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 246.26, ALogP 2.79, HBA 4, HBD 4, PSA 80.92, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O
InChIKey: HWXIGFIVGWUZAO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.26, ALogP -1.19, HBA 8, HBD 0, PSA 80.28, QED 0.68
Compound (SMILES): Oc1ccc(-c2nc(-c3ccc(O)c(O)c3)cs2)cc1
InChIKey: FSQMZTBSNBWMOW-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 33461 nM (pChEMBL 4.46999979019165)
Descriptors: MW 285.32, ALogP 3.59, HBA 5, HBD 3, PSA 73.58, QED 0.63
Compound (SMILES): CC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)C1CCCCC1
InChIKey: NVNGUFUOKYOUJL-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.8, ALogP 3.7, HBA 3, HBD 0, PSA 54.45, QED 0.83
Compound (SMILES): O=C(O)C1Nc2c(O)cccc2C2C=CCC12
InChIKey: VQPJWSZWDZNVOJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 231.25, ALogP 1.93, HBA 3, HBD 3, PSA 69.56, QED 0.51
Compound (SMILES): Cc1cc(O)c(-c2cc(O)c(C)cc2O)cc1O
InChIKey: DSVRCBOSZSZMRX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 246.26, ALogP 2.79, HBA 4, HBD 4, PSA 80.92, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O
InChIKey: HWXIGFIVGWUZAO-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.26, ALogP -1.19, HBA 8, HBD 0, PSA 80.28, QED 0.68
Compound (SMILES): Oc1ccc(-c2nc(-c3ccc(O)c(O)c3)cs2)cc1
InChIKey: FSQMZTBSNBWMOW-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 285.32, ALogP 3.59, HBA 5, HBD 3, PSA 73.58, QED 0.63
Compound (SMILES): CC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)C1CCCCC1
InChIKey: NVNGUFUOKYOUJL-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 = 2984 nM (pChEMBL 5.53000020980835)
Descriptors: MW 331.8, ALogP 3.7, HBA 3, HBD 0, PSA 54.45, QED 0.83
Compound (SMILES): O=C(O)C1Nc2c(O)cccc2C2C=CCC12
InChIKey: VQPJWSZWDZNVOJ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 4077.1 nM (pChEMBL 5.389999866485596)
Descriptors: MW 231.25, ALogP 1.93, HBA 3, HBD 3, PSA 69.56, QED 0.51
Compound (SMILES): Cc1cc(O)c(-c2cc(O)c(C)cc2O)cc1O
InChIKey: DSVRCBOSZSZMRX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 246.26, ALogP 2.79, HBA 4, HBD 4, PSA 80.92, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O
InChIKey: HWXIGFIVGWUZAO-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.26, ALogP -1.19, HBA 8, HBD 0, PSA 80.28, QED 0.68
Compound (SMILES): Oc1ccc(-c2nc(-c3ccc(O)c(O)c3)cs2)cc1
InChIKey: FSQMZTBSNBWMOW-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  36060 nM (pChEMBL 4.442999839782715)
Descriptors: MW 285.32, ALogP 3.59, HBA 5, HBD 3, PSA 73.58, QED 0.63
Compound (SMILES): CC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)C1CCCCC1
InChIKey: NVNGUFUOKYOUJL-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 = 2791 nM (pChEMBL 5.550000190734863)
Descriptors: MW 331.8, ALogP 3.7, HBA 3, HBD 0, PSA 54.45, QED 0.83
Compound (SMILES): O=C(O)C1Nc2c(O)cccc2C2C=CCC12
InChIKey: VQPJWSZWDZNVOJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluorescent Assay using OMFP substrate - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2068, AID2085, AID2134, AID521]
Measurement: IC50 = 11211 nM (pChEMBL 4.949999809265137)
Descriptors: MW 231.25, ALogP 1.93, HBA 3, HBD 3, PSA 69.56, QED 0.51
Compound (SMILES): Cc1cc(O)c(-c2cc(O)c(C)cc2O)cc1O
InChIKey: DSVRCBOSZSZMRX-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 246.26, ALogP 2.79, HBA 4, HBD 4, PSA 80.92, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O
InChIKey: HWXIGFIVGWUZAO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.26, ALogP -1.19, HBA 8, HBD 0, PSA 80.28, QED 0.68
Compound (SMILES): CC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)C1CCCCC1
InChIKey: NVNGUFUOKYOUJL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 331.8, ALogP 3.7, HBA 3, HBD 0, PSA 54.45, QED 0.83
Compound (SMILES): O=C(O)C1Nc2c(O)cccc2C2C=CCC12
InChIKey: VQPJWSZWDZNVOJ-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 = 7380 nM (pChEMBL 5.130000114440918)
Descriptors: MW 231.25, ALogP 1.93, HBA 3, HBD 3, PSA 69.56, QED 0.51
Compound (SMILES): Cc1cc(O)c(-c2cc(O)c(C)cc2O)cc1O
InChIKey: DSVRCBOSZSZMRX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 246.26, ALogP 2.79, HBA 4, HBD 4, PSA 80.92, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O
InChIKey: HWXIGFIVGWUZAO-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.26, ALogP -1.19, HBA 8, HBD 0, PSA 80.28, QED 0.68
Compound (SMILES): CC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)C1CCCCC1
InChIKey: NVNGUFUOKYOUJL-UHFFFAOYSA-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 = 5301 nM (pChEMBL 5.28000020980835)
Descriptors: MW 331.8, ALogP 3.7, HBA 3, HBD 0, PSA 54.45, QED 0.83
Compound (SMILES): O=C(O)C1Nc2c(O)cccc2C2C=CCC12
InChIKey: VQPJWSZWDZNVOJ-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 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 231.25, ALogP 1.93, HBA 3, HBD 3, PSA 69.56, QED 0.51
Compound (SMILES): Cc1cc(O)c(-c2cc(O)c(C)cc2O)cc1O
InChIKey: DSVRCBOSZSZMRX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 246.26, ALogP 2.79, HBA 4, HBD 4, PSA 80.92, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O
InChIKey: HWXIGFIVGWUZAO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.26, ALogP -1.19, HBA 8, HBD 0, PSA 80.28, QED 0.68
Compound (SMILES): CC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)C1CCCCC1
InChIKey: NVNGUFUOKYOUJL-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 331.8, ALogP 3.7, HBA 3, HBD 0, PSA 54.45, QED 0.83
Compound (SMILES): O=C(O)C1Nc2c(O)cccc2C2C=CCC12
InChIKey: VQPJWSZWDZNVOJ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversible and slow-binding inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1054, AID1055, AID425, AID553, AID566]
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 231.25, ALogP 1.93, HBA 3, HBD 3, PSA 69.56, QED 0.51
Compound (SMILES): Cc1cc(O)c(-c2cc(O)c(C)cc2O)cc1O
InChIKey: DSVRCBOSZSZMRX-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 246.26, ALogP 2.79, HBA 4, HBD 4, PSA 80.92, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O
InChIKey: HWXIGFIVGWUZAO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.26, ALogP -1.19, HBA 8, HBD 0, PSA 80.28, QED 0.68
Compound (SMILES): CC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)C1CCCCC1
InChIKey: NVNGUFUOKYOUJL-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 331.8, ALogP 3.7, HBA 3, HBD 0, PSA 54.45, QED 0.83
Compound (SMILES): O=C(O)C1Nc2c(O)cccc2C2C=CCC12
InChIKey: VQPJWSZWDZNVOJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay using pCAP substrate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 = 6844 nM (pChEMBL 5.170000076293945)
Descriptors: MW 231.25, ALogP 1.93, HBA 3, HBD 3, PSA 69.56, QED 0.51