lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=CN2C(=N)/C(=C/c3ccc([N+](=O)[O-])o3)C(=O)N=C2S1
InChIKey: RHGZIEVNZCTKMH-JGZRYLGSSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 304.29, ALogP 2.35, HBA 6, HBD 1, PSA 112.8, QED 0.51
Compound (SMILES): O=C(Cc1cnn(-c2ccccc2)c1)c1ccc(O)c(O)c1O
InChIKey: DUNQZZMQXKCENE-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 310.31, ALogP 2.41, HBA 6, HBD 3, PSA 95.58, QED 0.51
Compound (SMILES): CCCS(=O)(=O)c1nnnn1-c1cccc(OC)c1
InChIKey: XTHHGLXRVBPKSH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 282.33, ALogP 0.85, HBA 7, HBD 0, PSA 86.97, QED 0.81
Compound (SMILES): O=C(OCn1ncc(Br)c(Br)c1=O)c1ccc(F)cc1
InChIKey: FJCYBRSOBUDNOK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 406.01, ALogP 2.72, HBA 5, HBD 0, PSA 61.19, QED 0.74
Compound (SMILES): Nc1ccc(-c2nc3ccc(N)cc3o2)cc1
InChIKey: IBKFNGCWUPNUHY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 225.25, ALogP 2.66, HBA 4, HBD 2, PSA 78.07, QED 0.62
Compound (SMILES): CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.Cl.O.O
InChIKey: RZFNKJVCPDLQQA-FXAGWRDUSA-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 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): COC(=O)c1ccc2c(c1)C(C)(C)C(/C=C/c1ccc(OC)c(OC)c1OC)=[N+]2C.[I-]
InChIKey: PQZCJYDTGRBUCS-RSGUCCNWSA-M
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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.49, ALogP 4.22, HBA 5, HBD 0, PSA 57, QED 0.53
Compound (SMILES): Oc1ccc(CNc2ccccc2F)c2cccnc12
InChIKey: IBWIAHQQJVGIDZ-UHFFFAOYSA-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. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 268.29, ALogP 3.69, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CC1=CN2C(=N)/C(=C/c3ccc([N+](=O)[O-])o3)C(=O)N=C2S1
InChIKey: RHGZIEVNZCTKMH-JGZRYLGSSA-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 304.29, ALogP 2.35, HBA 6, HBD 1, PSA 112.8, QED 0.51
Compound (SMILES): O=C(OCn1ncc(Br)c(Br)c1=O)c1ccc(F)cc1
InChIKey: FJCYBRSOBUDNOK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Agonists of the MOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID2133]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 406.01, ALogP 2.72, HBA 5, HBD 0, PSA 61.19, QED 0.74
Compound (SMILES): Nc1ccc(-c2nc3ccc(N)cc3o2)cc1
InChIKey: IBKFNGCWUPNUHY-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  47830 nM (pChEMBL 4.320000171661377)
Descriptors: MW 225.25, ALogP 2.66, HBA 4, HBD 2, PSA 78.07, QED 0.62
Compound (SMILES): CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.Cl.O.O
InChIKey: RZFNKJVCPDLQQA-FXAGWRDUSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): COC(=O)c1ccc2c(c1)C(C)(C)C(/C=C/c1ccc(OC)c(OC)c1OC)=[N+]2C.[I-]
InChIKey: PQZCJYDTGRBUCS-RSGUCCNWSA-M
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 410.49, ALogP 4.22, HBA 5, HBD 0, PSA 57, QED 0.53
Compound (SMILES): Oc1ccc(CNc2ccccc2F)c2cccnc12
InChIKey: IBWIAHQQJVGIDZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 268.29, ALogP 3.69, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CC1=CN2C(=N)/C(=C/c3ccc([N+](=O)[O-])o3)C(=O)N=C2S1
InChIKey: RHGZIEVNZCTKMH-JGZRYLGSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.29, ALogP 2.35, HBA 6, HBD 1, PSA 112.8, QED 0.51
Compound (SMILES): O=C(OCn1ncc(Br)c(Br)c1=O)c1ccc(F)cc1
InChIKey: FJCYBRSOBUDNOK-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 406.01, ALogP 2.72, HBA 5, HBD 0, PSA 61.19, QED 0.74
Compound (SMILES): CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.Cl.O.O
InChIKey: RZFNKJVCPDLQQA-FXAGWRDUSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): COC(=O)c1ccc2c(c1)C(C)(C)C(/C=C/c1ccc(OC)c(OC)c1OC)=[N+]2C.[I-]
InChIKey: PQZCJYDTGRBUCS-RSGUCCNWSA-M
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  25680 nM (pChEMBL 4.590000152587891)
Descriptors: MW 410.49, ALogP 4.22, HBA 5, HBD 0, PSA 57, QED 0.53
Compound (SMILES): Oc1ccc(CNc2ccccc2F)c2cccnc12
InChIKey: IBWIAHQQJVGIDZ-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 = 15075 nM (pChEMBL 4.820000171661377)
Descriptors: MW 268.29, ALogP 3.69, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CC1=CN2C(=N)/C(=C/c3ccc([N+](=O)[O-])o3)C(=O)N=C2S1
InChIKey: RHGZIEVNZCTKMH-JGZRYLGSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.29, ALogP 2.35, HBA 6, HBD 1, PSA 112.8, QED 0.51
Compound (SMILES): O=C(OCn1ncc(Br)c(Br)c1=O)c1ccc(F)cc1
InChIKey: FJCYBRSOBUDNOK-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 = 2022 nM (pChEMBL 5.690000057220459)
Descriptors: MW 406.01, ALogP 2.72, HBA 5, HBD 0, PSA 61.19, QED 0.74
Compound (SMILES): CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.Cl.O.O
InChIKey: RZFNKJVCPDLQQA-FXAGWRDUSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): COC(=O)c1ccc2c(c1)C(C)(C)C(/C=C/c1ccc(OC)c(OC)c1OC)=[N+]2C.[I-]
InChIKey: PQZCJYDTGRBUCS-RSGUCCNWSA-M
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  39105 nM (pChEMBL 4.4079999923706055)
Descriptors: MW 410.49, ALogP 4.22, HBA 5, HBD 0, PSA 57, QED 0.53
Compound (SMILES): Oc1ccc(CNc2ccccc2F)c2cccnc12
InChIKey: IBWIAHQQJVGIDZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of N-terminal His-6-tagged human JMJD2E (1 to 337 residues) expressed in Escherichia coli using ARK(me3)STGGK peptide as substrate by MALDI-TOF/MS analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 268.29, ALogP 3.69, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CC1=CN2C(=N)/C(=C/c3ccc([N+](=O)[O-])o3)C(=O)N=C2S1
InChIKey: RHGZIEVNZCTKMH-JGZRYLGSSA-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 304.29, ALogP 2.35, HBA 6, HBD 1, PSA 112.8, QED 0.51
Compound (SMILES): O=C(OCn1ncc(Br)c(Br)c1=O)c1ccc(F)cc1
InChIKey: FJCYBRSOBUDNOK-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 = 65800 nM (pChEMBL 4.179999828338623)
Descriptors: MW 406.01, ALogP 2.72, HBA 5, HBD 0, PSA 61.19, QED 0.74
Compound (SMILES): CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.Cl.O.O
InChIKey: RZFNKJVCPDLQQA-FXAGWRDUSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): COC(=O)c1ccc2c(c1)C(C)(C)C(/C=C/c1ccc(OC)c(OC)c1OC)=[N+]2C.[I-]
InChIKey: PQZCJYDTGRBUCS-RSGUCCNWSA-M
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 410.49, ALogP 4.22, HBA 5, HBD 0, PSA 57, QED 0.53
Compound (SMILES): Oc1ccc(CNc2ccccc2F)c2cccnc12
InChIKey: IBWIAHQQJVGIDZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 268.29, ALogP 3.69, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CC1=CN2C(=N)/C(=C/c3ccc([N+](=O)[O-])o3)C(=O)N=C2S1
InChIKey: RHGZIEVNZCTKMH-JGZRYLGSSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.29, ALogP 2.35, HBA 6, HBD 1, PSA 112.8, QED 0.51
Compound (SMILES): O=C(OCn1ncc(Br)c(Br)c1=O)c1ccc(F)cc1
InChIKey: FJCYBRSOBUDNOK-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 406.01, ALogP 2.72, HBA 5, HBD 0, PSA 61.19, QED 0.74
Compound (SMILES): CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.Cl.O.O
InChIKey: RZFNKJVCPDLQQA-FXAGWRDUSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): COC(=O)c1ccc2c(c1)C(C)(C)C(/C=C/c1ccc(OC)c(OC)c1OC)=[N+]2C.[I-]
InChIKey: PQZCJYDTGRBUCS-RSGUCCNWSA-M
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 410.49, ALogP 4.22, HBA 5, HBD 0, PSA 57, QED 0.53
Compound (SMILES): Oc1ccc(CNc2ccccc2F)c2cccnc12
InChIKey: IBWIAHQQJVGIDZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase 3'-processing activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 268.29, ALogP 3.69, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CC1=CN2C(=N)/C(=C/c3ccc([N+](=O)[O-])o3)C(=O)N=C2S1
InChIKey: RHGZIEVNZCTKMH-JGZRYLGSSA-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 = 9084 nM (pChEMBL 5.039999961853027)
Descriptors: MW 304.29, ALogP 2.35, HBA 6, HBD 1, PSA 112.8, QED 0.51
Compound (SMILES): O=C(OCn1ncc(Br)c(Br)c1=O)c1ccc(F)cc1
InChIKey: FJCYBRSOBUDNOK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Antagonists of the DOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID2133]
Measurement: IC50 = 10299 nM (pChEMBL 4.989999771118164)
Descriptors: MW 406.01, ALogP 2.72, HBA 5, HBD 0, PSA 61.19, QED 0.74
Compound (SMILES): CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.Cl.O.O
InChIKey: RZFNKJVCPDLQQA-FXAGWRDUSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Identification of Small Molecule Agonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): CC1=CN2C(=N)/C(=C/c3ccc([N+](=O)[O-])o3)C(=O)N=C2S1
InChIKey: RHGZIEVNZCTKMH-JGZRYLGSSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.29, ALogP 2.35, HBA 6, HBD 1, PSA 112.8, QED 0.51
Compound (SMILES): O=C(OCn1ncc(Br)c(Br)c1=O)c1ccc(F)cc1
InChIKey: FJCYBRSOBUDNOK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2136, AID2285, AID2495, AID434981, AID463105, AID488826, AID488935]
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 406.01, ALogP 2.72, HBA 5, HBD 0, PSA 61.19, QED 0.74
Compound (SMILES): CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.Cl.O.O
InChIKey: RZFNKJVCPDLQQA-FXAGWRDUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): CC1=CN2C(=N)/C(=C/c3ccc([N+](=O)[O-])o3)C(=O)N=C2S1
InChIKey: RHGZIEVNZCTKMH-JGZRYLGSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 304.29, ALogP 2.35, HBA 6, HBD 1, PSA 112.8, QED 0.51
Compound (SMILES): O=C(OCn1ncc(Br)c(Br)c1=O)c1ccc(F)cc1
InChIKey: FJCYBRSOBUDNOK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 = 6827 nM (pChEMBL 5.170000076293945)
Descriptors: MW 406.01, ALogP 2.72, HBA 5, HBD 0, PSA 61.19, QED 0.74
Compound (SMILES): CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.Cl.O.O
InChIKey: RZFNKJVCPDLQQA-FXAGWRDUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): CC1=CN2C(=N)/C(=C/c3ccc([N+](=O)[O-])o3)C(=O)N=C2S1
InChIKey: RHGZIEVNZCTKMH-JGZRYLGSSA-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 304.29, ALogP 2.35, HBA 6, HBD 1, PSA 112.8, QED 0.51
Compound (SMILES): O=C(OCn1ncc(Br)c(Br)c1=O)c1ccc(F)cc1
InChIKey: FJCYBRSOBUDNOK-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent tim23-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 406.01, ALogP 2.72, HBA 5, HBD 0, PSA 61.19, QED 0.74
Compound (SMILES): CC1=CN2C(=N)/C(=C/c3ccc([N+](=O)[O-])o3)C(=O)N=C2S1
InChIKey: RHGZIEVNZCTKMH-JGZRYLGSSA-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 = 2572 nM (pChEMBL 5.590000152587891)
Descriptors: MW 304.29, ALogP 2.35, HBA 6, HBD 1, PSA 112.8, QED 0.51
Compound (SMILES): O=C(OCn1ncc(Br)c(Br)c1=O)c1ccc(F)cc1
InChIKey: FJCYBRSOBUDNOK-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 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 406.01, ALogP 2.72, HBA 5, HBD 0, PSA 61.19, QED 0.74
Compound (SMILES): CC1=CN2C(=N)/C(=C/c3ccc([N+](=O)[O-])o3)C(=O)N=C2S1
InChIKey: RHGZIEVNZCTKMH-JGZRYLGSSA-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 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 304.29, ALogP 2.35, HBA 6, HBD 1, PSA 112.8, QED 0.51
Compound (SMILES): CC1=CN2C(=N)/C(=C/c3ccc([N+](=O)[O-])o3)C(=O)N=C2S1
InChIKey: RHGZIEVNZCTKMH-JGZRYLGSSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 304.29, ALogP 2.35, HBA 6, HBD 1, PSA 112.8, QED 0.51
Compound (SMILES): O=C(Sc1cccc2cccnc12)c1ccccc1Br
InChIKey: SVAGCAFOMRRHDH-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 8954.3 nM (pChEMBL 5.050000190734863)
Descriptors: MW 344.23, ALogP 4.93, HBA 3, HBD 0, PSA 29.96, QED 0.62
Compound (SMILES): CC(=O)Oc1cc2cccc(OC(C)=O)c(=O)c2c(OC(C)=O)c1OC(C)=O
InChIKey: WOUHRAQHKSJPHH-UHFFFAOYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Antagonist activity at TLR1/2 in mouse RAW264.7 cells assessed as inhibition of Pam3CSK4-induced receptor activation by measuring NO production after 24 hrs
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 388.33, ALogP 1.9, HBA 9, HBD 0, PSA 122.27, QED 0.57
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(SCc3ccccc3)o2)SC1=S
InChIKey: LSOPXFMCYXTKBT-JYRVWZFOSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 391.5, ALogP 3.86, HBA 6, HBD 1, PSA 70.75, QED 0.46
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cc3oc4ccccc4c3cc2O)c1
InChIKey: IWWAOEHIGYWDRA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.37, ALogP 4.56, HBA 5, HBD 2, PSA 80.93, QED 0.56
Compound (SMILES): Nc1ccc(C(=O)OCc2nc3c(ccc4ccccc43)[nH]2)cc1
InChIKey: NSAYEUKNGVRKSB-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 317.35, ALogP 3.66, HBA 4, HBD 2, PSA 81, QED 0.45
Compound (SMILES): O=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccco1
InChIKey: SVURTZNGMAAWNP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 338.75, ALogP 3.92, HBA 5, HBD 1, PSA 72.95, QED 0.61
Compound (SMILES): NC(=O)/C=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIKey: QGHLVYKZHXHMCA-CLFYSBASSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.37, ALogP 2.81, HBA 5, HBD 1, PSA 79.37, QED 0.74
Compound (SMILES): COc1ccc(C(=O)Nn2cc3c(c2-c2ccccc2)c(=O)n(C)c(=O)n3C)cc1
InChIKey: YDIIJLPDXGZSMP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 404.43, ALogP 2.1, HBA 7, HBD 1, PSA 87.26, QED 0.56
Compound (SMILES): CCN(CC)c1ccc(-c2nnc(SCC(=O)Nc3ccccc3C#N)n2-c2ccccc2)cc1
InChIKey: HIIBGIFMTGTVPU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 482.61, ALogP 5.38, HBA 7, HBD 1, PSA 86.84, QED 0.32
Compound (SMILES): Cc1ccc2nc(NC(=O)CSCC(=O)OCC(=O)c3ccccc3)sc2c1
InChIKey: OBXJBYRBSPQDSP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 414.51, ALogP 3.7, HBA 7, HBD 1, PSA 85.36, QED 0.45
Compound (SMILES): Cc1ccc(-c2noc(CSc3nnnn3-c3ccccc3)n2)cc1
InChIKey: VMRMNYUJESQTOO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.41, ALogP 3.31, HBA 8, HBD 0, PSA 82.52, QED 0.51
Compound (SMILES): COc1ccc(OCc2nnc(SCC(=O)N3CCCc4ccccc43)n2-c2ccc(C)cc2)cc1
InChIKey: YQEBAKTZLXMUSX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 500.62, ALogP 5.23, HBA 7, HBD 0, PSA 69.48, QED 0.31
Compound (SMILES): Cc1cccc2sc(NC(=O)C3c4ccccc4Oc4ccccc43)nc12
InChIKey: HVELMGFBVFHJIR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.45, ALogP 5.48, HBA 4, HBD 1, PSA 51.22, QED 0.51
Compound (SMILES): Cc1ccccc1Cc1c(C)nc2c(C(=O)NCc3ccco3)cnn2c1C
InChIKey: GAHQFNDOSBCDJM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.44, ALogP 3.77, HBA 5, HBD 1, PSA 72.43, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1)c1nc2ccccc2s1
InChIKey: YBBITEUFVRDJFO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 254.31, ALogP 3.55, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)cc1
InChIKey: SVJZWGPKOPDSOL-SFQUDFHCSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 486.55, ALogP 4.02, HBA 6, HBD 2, PSA 110.16, QED 0.38
Compound (SMILES): CC(=O)Nc1cccc(-c2csc(Nc3ccccn3)n2)c1
InChIKey: CIPZTVWSXBUVQO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 310.38, ALogP 3.91, HBA 5, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)c3ccc(-c4ccccc4)cc3)n2)o1
InChIKey: UVTLQYLBIYMCDX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 360.44, ALogP 5.63, HBA 4, HBD 1, PSA 55.13, QED 0.51
Compound (SMILES): Cn1ncc(Cl)c1C(=O)Nc1ccc(Cl)cn1
InChIKey: JXMJBVYFPATXES-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 271.11, ALogP 2.37, HBA 4, HBD 1, PSA 59.81, QED 0.91
Compound (SMILES): O=C(CCn1ccc2ccccc21)Nc1ccc(N2CCOCC2)cc1
InChIKey: OQBUJZIRZXUAAQ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 349.43, ALogP 3.51, HBA 4, HBD 1, PSA 46.5, QED 0.77
Compound (SMILES): Cc1ccc(C)c(OCCCC(=O)Nc2ccc(N3CCOCC3)cc2)c1
InChIKey: BGHBELBDICDOAD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.48, ALogP 3.94, HBA 4, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): COc1cc(NC(=O)c2cc3ccccc3o2)c(OC)cc1Cl
InChIKey: RITDXXBMPCGLFR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.76, ALogP 4.36, HBA 4, HBD 1, PSA 60.7, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1[C@@H](O)[C@]2(O)c3ccccc3O[C@]2(c2ccccc2)[C@H]1c1ccccc1
InChIKey: QSUBRYUSQMVPMZ-YLWPMPOJSA-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 402.45, ALogP 3.11, HBA 5, HBD 2, PSA 75.99, QED 0.66
Compound (SMILES): CN1C(=O)C(O)(CC(=O)c2cccc(-n3cccc3)c2)c2ccccc21
InChIKey: MFHVDJWVQFUXAH-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 346.39, ALogP 2.91, HBA 4, HBD 1, PSA 62.54, QED 0.74
Compound (SMILES): Br.C=CCN1C(c2ccc(Br)cc2)=CS/C1=C(/C#N)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIKey: STAVKLXYPVXGRT-SIZUISDESA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 547.48, ALogP 5.29, HBA 8, HBD 0, PSA 70.21, QED 0.31
Compound (SMILES): CCCn1cnc2c(sc3nc4c(cc32)CSC(C)(C)C4)c1=O
InChIKey: CWYYNIAJZUWKJP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 345.49, ALogP 3.98, HBA 6, HBD 0, PSA 47.78, QED 0.7
Compound (SMILES): ONc1cccnc1-n1nc(C(F)(F)F)cc1C(F)(F)F
InChIKey: VWCLOAHMUSKHSW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.17, ALogP 3.11, HBA 5, HBD 2, PSA 62.97, QED 0.66
Compound (SMILES): CCn1cc(C2=NOC(C(=O)Nc3ccc4c(c3)OCO4)C2)c(C)n1
InChIKey: UFQMGONFTNSGEV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.36, ALogP 2.07, HBA 7, HBD 1, PSA 86.97, QED 0.92
Compound (SMILES): CCN1/C(=C\C=C(C(C)=O)C(C)=O)Sc2ccccc21
InChIKey: TWMFLRXNNMQWSM-MHWRWJLKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 287.38, ALogP 3.56, HBA 4, HBD 0, PSA 37.38, QED 0.48
Compound (SMILES): COc1ccc(-c2noc(COc3ccc4c(c3)OCO4)n2)cc1OC
InChIKey: BOPGRQBIYMSRPT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.33, ALogP 3.06, HBA 8, HBD 0, PSA 85.07, QED 0.67
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(C)s2)cc1
InChIKey: CDXJELGQIMSWOQ-RMKNXTFCSA-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 258.34, ALogP 3.96, HBA 3, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): O=C(NCc1ccccn1)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12
InChIKey: QOZKTDNSGKLGOC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 415.5, ALogP 5.89, HBA 3, HBD 1, PSA 54.88, QED 0.39
Compound (SMILES): CCn1c2c(c3cc(OCC(C)C)ccc31)CCCC2=O
InChIKey: FZLYKFUMUJEPAX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 285.39, ALogP 4.22, HBA 3, HBD 0, PSA 31.23, QED 0.84
Compound (SMILES): CSCCC(NC(=O)c1ccco1)C(=O)OCC(=O)Nc1sccc1C#N
InChIKey: GUMZBQAQADQNLX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 407.47, ALogP 2.25, HBA 8, HBD 2, PSA 121.43, QED 0.61
Compound (SMILES): COc1ccc(C(C[N+](=O)[O-])c2c(-c3ccccc3)cc3ccccn23)cc1OC
InChIKey: UXANYJQFQFBTRR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 402.45, ALogP 5.03, HBA 5, HBD 0, PSA 66.01, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cc(N(CCO)CCO)ccc1NCCO
InChIKey: MIWUTEVJIISHCP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.3, ALogP -0.21, HBA 7, HBD 4, PSA 119.1, QED 0.37
Compound (SMILES): NC(=O)c1ccc(N/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1
InChIKey: SWGSNYQISNHHMF-JYRVWZFOSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.32, ALogP 0.95, HBA 6, HBD 3, PSA 134.74, QED 0.54
Compound (SMILES): CN(C)c1ccc(-c2cc([C@H]3[C@@H]4C=CCC[C@@]4(C)C(=O)N3Cc3ccccc3)ccc2F)cc1
InChIKey: BRJJFXGRPIFTKK-BTIIJPOSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 454.59, ALogP 6.61, HBA 2, HBD 0, PSA 23.55, QED 0.4
Compound (SMILES): N#Cc1nc(-c2ccccc2F)oc1N1CCCC1
InChIKey: YDCFUQGYWYZIJT-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 257.27, ALogP 2.95, HBA 4, HBD 0, PSA 53.06, QED 0.83
Compound (SMILES): CC(=O)c1sc(NC(=O)c2cccs2)nc1C
InChIKey: QSOXBOWSSRQVSF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 266.35, ALogP 2.97, HBA 5, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Cc2ccc(NS(=O)(=O)CC)cc2)cc1
InChIKey: MVLYSBYAJPLNHC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.51, ALogP 2.8, HBA 4, HBD 2, PSA 92.34, QED 0.73
Compound (SMILES): CN1CCN(c2ncnc3ccc(-c4cccc(NS(C)(=O)=O)c4)cc23)CC1
InChIKey: JEYAABFEDXPSPW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 397.5, ALogP 2.42, HBA 6, HBD 1, PSA 78.43, QED 0.73
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1N=C1CSC(=O)N1
InChIKey: ZXFPGFBEAAFTOL-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 264.35, ALogP 3.31, HBA 4, HBD 2, PSA 61.69, QED 0.86
Compound (SMILES): CCCCCCSc1nnc(-c2cnn(-c3ccccc3)c2-n2cccc2)n1C
InChIKey: TWNCXDMCQKESMR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.56, ALogP 5.13, HBA 7, HBD 0, PSA 53.46, QED 0.29
Compound (SMILES): COc1cccc(COC(=O)c2nn(-c3ccccc3)nc2N)c1
InChIKey: PVXSYGKEPLNOTR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.34, ALogP 2.22, HBA 7, HBD 1, PSA 92.26, QED 0.72
Compound (SMILES): COc1ccc(-c2nc(Cn3c(SCc4ccc(C)cc4)nc4cccnc43)c(C)o2)cc1OC
InChIKey: AQJJJYFATZTGHV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 486.6, ALogP 6.06, HBA 8, HBD 0, PSA 75.2, QED 0.25