lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(Nc1nc(-c2ccccc2O)nc2ccccc12)c1ccccc1
InChIKey: BHYGZDWYCCTSHC-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 8549 nM (pChEMBL 5.070000171661377)
Descriptors: MW 341.41, ALogP 5.18, HBA 4, HBD 2, PSA 58.04, QED 0.54
Compound (SMILES): COc1ccc(CNCCc2c[nH]c3ccccc23)c(OC)c1C.O=C(O)C(=O)O
InChIKey: FLIIARILWXPYLW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92467 nM (pChEMBL 4.033999919891357)
Descriptors: MW 324.42, ALogP 3.83, HBA 3, HBD 2, PSA 46.28, QED 0.65
Compound (SMILES): O=C(O)CN(CC(=O)O)Cc1cc2c(-c3ccccc3C(=O)O)c3cc(CN(CC(=O)O)CC(=O)O)c(=O)cc-3oc2cc1O
InChIKey: XIAYFENBYCWHGY-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 622.54, ALogP 1.91, HBA 10, HBD 6, PSA 243.42, QED 0.11
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCN(C(=S)Nc2ccc(F)c(Cl)c2)CC1
InChIKey: FJLGWSLQOLJLJA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 448.37, ALogP 3.84, HBA 3, HBD 1, PSA 52.65, QED 0.72
Compound (SMILES): CCN(CCCNC(=O)CSc1cc(=O)n(CC)c2ccccc12)c1cccc(C)c1
InChIKey: SDVMFJFZZIPSIN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.61, ALogP 4.45, HBA 5, HBD 1, PSA 54.34, QED 0.38
Compound (SMILES): O=S(=O)(Nc1cccc2c1ccc1cccn12)c1cccs1
InChIKey: BPTPNBWSOKFDTN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 328.42, ALogP 3.95, HBA 4, HBD 1, PSA 50.58, QED 0.62
Compound (SMILES): CSc1nsc(SCC(=O)Nc2cccc(C(C)=O)c2)n1
InChIKey: ULNMFJXIRILPAO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.47, ALogP 3.19, HBA 7, HBD 1, PSA 71.95, QED 0.64
Compound (SMILES): COc1ccc(N2CCN(c3nc(NCCc4ccc(OC)c(OC)c4)nc(OC)n3)CC2)cc1
InChIKey: CHWCRJKZMXSFAV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 480.57, ALogP 2.89, HBA 10, HBD 1, PSA 94.1, QED 0.47
Compound (SMILES): CCOc1cc2c(cc1/C=C/c1noc(C)c1[N+](=O)[O-])OC(C)C2
InChIKey: SHFPTXBEYRTWIM-AATRIKPKSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput screening assay to identify inhibitors of IMP-1metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 330.34, ALogP 3.78, HBA 6, HBD 0, PSA 87.63, QED 0.61
Compound (SMILES): Cn1c(=O)c2c(nc(NCCOc3ccc(C(C)(C)C)cc3)n2C)n(C)c1=O
InChIKey: SUOUIEPQRFXQHR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 385.47, ALogP 1.76, HBA 8, HBD 1, PSA 83.08, QED 0.68
Compound (SMILES): COc1ccccc1C(=O)Nc1ccccc1N1CCN(S(C)(=O)=O)CC1
InChIKey: PNOJFXYVOPJIFV-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 389.48, ALogP 2.03, HBA 5, HBD 1, PSA 78.95, QED 0.85
Compound (SMILES): CCN(CCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)c1ccccc1
InChIKey: HQFFIHYZFBFQAF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 473.62, ALogP 2.73, HBA 7, HBD 1, PSA 95.5, QED 0.54
Compound (SMILES): COCCn1c(SCC(=O)Nc2sc(C)c(C)c2C#N)nnc1-c1ccc(OC)cc1
InChIKey: NAGHJNVHHXCYSG-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 457.58, ALogP 3.88, HBA 9, HBD 1, PSA 102.06, QED 0.49
Compound (SMILES): Cc1cccc(-n2ncc3c(N4CC(C)CC(C)C4)ncnc32)c1
InChIKey: DLJHKUKZXUWCQO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 321.43, ALogP 3.61, HBA 5, HBD 0, PSA 46.84, QED 0.72
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIKey: SFASLKXBKBHWHL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.59, ALogP 5.13, HBA 3, HBD 0, PSA 28.48, QED 0.58
Compound (SMILES): Cc1cc(=O)oc(C)c1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: DXUNSUGICKLXQO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 402.49, ALogP 3.8, HBA 4, HBD 0, PSA 53.76, QED 0.67
Compound (SMILES): CC(c1ccccc1)C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2
InChIKey: IVLHCENRXRAXEK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.41, ALogP 3.77, HBA 4, HBD 1, PSA 76.11, QED 0.9
Compound (SMILES): N#CC(C#N)=Cc1ccc(OCC(=O)N2CCOCC2)cc1
InChIKey: KQEYEMINFFGLIB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.31, ALogP 1.35, HBA 5, HBD 0, PSA 86.35, QED 0.78
Compound (SMILES): COc1ccc(-c2ccc(-c3noc(-c4cccs4)n3)c(OC)n2)cc1
InChIKey: GQHGWPONPVBJDF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 365.41, ALogP 4.54, HBA 7, HBD 0, PSA 70.27, QED 0.52
Compound (SMILES): O=S(=O)(NCCC1=CCCCC1)c1cccc2nsnc12
InChIKey: CHTVFNPKBXYOSV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.44, ALogP 2.86, HBA 5, HBD 1, PSA 71.95, QED 0.86
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CCNC(=O)Cn3ccc4ccccc4c3=O)CC2)c1
InChIKey: NPIXYXSYZFQUBA-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 446.55, ALogP 2.47, HBA 5, HBD 1, PSA 74.65, QED 0.63
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccccc1)N1CCN(CC2CC=CCC2)CC1
InChIKey: CCCWFDQRKZCHTC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.4, ALogP 2.8, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): Cn1c(C(=O)NCCN2CCc3ccccc3C2)cc2c(O)nc3ccccc3c21
InChIKey: XAOZEOPPEUJQEV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.48, ALogP 3.22, HBA 5, HBD 2, PSA 70.39, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1sc2c(c1C(=O)O)CCC2
InChIKey: NTDQBZBUYUVNCW-VOTSOKGWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 303.34, ALogP 3.18, HBA 4, HBD 2, PSA 79.54, QED 0.85
Compound (SMILES): CNc1oc(-c2ccc(Cl)cc2)nc1P(=O)(c1ccccc1)c1ccccc1
InChIKey: CCQIQGXVQVCHEG-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 408.83, ALogP 4.68, HBA 4, HBD 1, PSA 55.13, QED 0.49
Compound (SMILES): CCCn1cc(S(=O)(=O)CC(=O)Nc2ccc(OCC)cc2)c2ccccc21
InChIKey: JQCWFKDRWBXAEI-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 400.5, ALogP 3.86, HBA 5, HBD 1, PSA 77.4, QED 0.62
Compound (SMILES): CCOc1ccc(-c2cc(CCCC(=O)NCCCOC)no2)cc1
InChIKey: VZWSAXKPPPSKJI-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 346.43, ALogP 3.22, HBA 5, HBD 1, PSA 73.59, QED 0.63
Compound (SMILES): CC(C)(C)C(=O)/N=C(\N)Nc1nc2ccccc2o1
InChIKey: LPAAZIHHTVRDFE-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 260.3, ALogP 2.13, HBA 3, HBD 2, PSA 93.51, QED 0.6
Compound (SMILES): O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C/NNC(=O)c1ccccc1O
InChIKey: CDXKVUBRMBUXQT-NTEUORMPSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 9325 nM (pChEMBL 5.03000020980835)
Descriptors: MW 398.35, ALogP 0.93, HBA 6, HBD 4, PSA 127.84, QED 0.34
Compound (SMILES): C=CCSc1nc2c(cc1C#N)CCC2
InChIKey: HHSRNDOKVLIYLS-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 216.31, ALogP 2.72, HBA 3, HBD 0, PSA 36.68, QED 0.58
Compound (SMILES): O=C(CC(c1ccccc1)c1cc(Br)ccc1O)NCCN1CCOCC1
InChIKey: VMWSSHLPOKCYIQ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 433.35, ALogP 3.13, HBA 4, HBD 2, PSA 61.8, QED 0.7
Compound (SMILES): COCc1cc(C)nc(N2CCc3ccccc32)c1C#N
InChIKey: JHJFQDABPVSXRY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.34, ALogP 3.1, HBA 4, HBD 0, PSA 49.15, QED 0.87
Compound (SMILES): CC(C)CCOc1ccc(C2(C)NC(=O)N(CN3CCOCC3)C2=O)cc1
InChIKey: UKFHORQCJSSFGU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.47, ALogP 2.17, HBA 5, HBD 1, PSA 71.11, QED 0.74
Compound (SMILES): Cc1ccc(Cn2ccc(=O)c(OCc3c(Cl)cccc3Cl)c2C)cc1
InChIKey: DXJCNEPTBOKQSE-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 5941 nM (pChEMBL 5.230000019073486)
Descriptors: MW 388.29, ALogP 5.4, HBA 3, HBD 0, PSA 31.23, QED 0.59
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(OC3CSC3)cc2)cc1OC
InChIKey: CUZNNESXJRFYRA-WEVVVXLNSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.44, ALogP 4.09, HBA 5, HBD 0, PSA 44.76, QED 0.55
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc(OC)c1OC
InChIKey: ZMKACOXQJRACQT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 394.41, ALogP 1.96, HBA 8, HBD 1, PSA 109, QED 0.68
Compound (SMILES): COc1ccccc1Nc1nc(N)nc(CN2CCC(Cc3ccccc3)CC2)n1
InChIKey: RNQJSCFOYDZTNE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 404.52, ALogP 3.66, HBA 7, HBD 2, PSA 89.19, QED 0.62
Compound (SMILES): CCOC(=O)c1c(N)sc(C(=O)Nc2ccccc2F)c1C
InChIKey: LHSBXVPXMHPJAV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 322.36, ALogP 3.21, HBA 5, HBD 2, PSA 81.42, QED 0.85
Compound (SMILES): Cc1cc(C)c2c3c(sc2n1)C1(CCSCC1)C(C#N)=C(N)O3
InChIKey: YMUACQGRPFSCTH-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 343.48, ALogP 3.76, HBA 6, HBD 1, PSA 71.93, QED 0.79
Compound (SMILES): COc1ccccc1CNC(=O)C[S+]([O-])Cc1nc(-c2ccc(OC)c(OC)c2)oc1C
InChIKey: RDMLPTAQMBJFHA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 458.54, ALogP 3.24, HBA 7, HBD 1, PSA 105.88, QED 0.46
Compound (SMILES): CCCCn1c(S)nnc1-c1sccc1C
InChIKey: PSVVSLLPQAWRLG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 253.4, ALogP 3.4, HBA 5, HBD 1, PSA 30.71, QED 0.85
Compound (SMILES): CSc1nc(-c2ccco2)nn1C(=O)c1ccco1
InChIKey: REZYNFOIWKOLBD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 275.29, ALogP 2.54, HBA 7, HBD 0, PSA 74.06, QED 0.68
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1nc(-c2ccccn2)cs1
InChIKey: JOHHXJIUOGAJPY-KRWDZBQOSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.92, ALogP 4.25, HBA 5, HBD 2, PSA 83.98, QED 0.63
Compound (SMILES): CCc1c2c(nc3cccc(SC)c13)COC2
InChIKey: LZYLLHKGWPVABF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 245.35, ALogP 3.55, HBA 3, HBD 0, PSA 22.12, QED 0.76
Compound (SMILES): COC(=O)c1nc(O)c2ccccc2c1OCc1ccccc1
InChIKey: BDQDAUFBMXOVSC-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 309.32, ALogP 3.31, HBA 5, HBD 1, PSA 68.65, QED 0.75
Compound (SMILES): CSc1nc(N(C)NC(=O)c2ccccc2)c2ccccc2n1
InChIKey: AGBKMFKURBPURW-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 324.41, ALogP 3.13, HBA 5, HBD 1, PSA 58.12, QED 0.45
Compound (SMILES): Cc1ccc2cc(C)c3nnc(SCC(=O)c4cccs4)n3c2c1C
InChIKey: GYMASLXOEXUMRE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 367.5, ALogP 4.84, HBA 6, HBD 0, PSA 47.26, QED 0.38
Compound (SMILES): O=C(CCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1ccc(C(=O)O)c(O)c1
InChIKey: XMCMXKHHENQFKE-NTEUORMPSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 418.45, ALogP 2.91, HBA 7, HBD 3, PSA 120.08, QED 0.48
Compound (SMILES): Cc1ccc(-c2noc(CN3CCN(c4ccccc4F)CC3)n2)cc1
InChIKey: XKYMAUVGKRZUGA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.41, ALogP 3.51, HBA 5, HBD 0, PSA 45.4, QED 0.72
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(O)c(OC)c3)C2=O)ccc1O
InChIKey: HBMGNBUJVFZDIY-PXNMLYILSA-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 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 432.48, ALogP 2.66, HBA 8, HBD 3, PSA 108.33, QED 0.49
Compound (SMILES): CCCCCNc1nc(N2CCCC2)c2c(c1C#N)CCN(C)C2
InChIKey: CUDAUFWNWXEKQT-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 327.48, ALogP 3.14, HBA 5, HBD 1, PSA 55.19, QED 0.81
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: DMEGQXGZEMGQJN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 406.46, ALogP 3, HBA 5, HBD 1, PSA 79.61, QED 0.57
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(OC)cc2)c1
InChIKey: COICAVVRBNKTHS-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli assessed as production of NADH in presence of 0.05% fatty acid free BSA incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 324.42, ALogP 4.79, HBA 2, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): NC(=O)CC(NSc1ccccc1[N+](=O)[O-])C(=O)O
InChIKey: SCYCMFQAMTUOEU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.28, ALogP 0.52, HBA 6, HBD 3, PSA 135.56, QED 0.38
Compound (SMILES): COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: YXGXQALOKIWQJN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 563.63, ALogP 2.69, HBA 7, HBD 1, PSA 122.32, QED 0.42
Compound (SMILES): CNC(=O)NC(=O)C(C)OC(=O)c1oc2ccccc2c1CSc1ccc(Cl)cc1
InChIKey: KOUNATJCCLCRBB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 446.91, ALogP 4.38, HBA 6, HBD 2, PSA 97.64, QED 0.43
Compound (SMILES): O=C1c2ccccc2NC2=NCCCCN12
InChIKey: VXLQEGSDBDDJQH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 215.26, ALogP 1.7, HBA 3, HBD 1, PSA 44.7, QED 0.72
Compound (SMILES): C/C(NNc1cccc2ccccc12)=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: OHPPWTKRWIMIQB-HMMYKYKNSA-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.44, ALogP 3.31, HBA 5, HBD 3, PSA 90.54, QED 0.35
Compound (SMILES): CN(C(=O)/C=C/c1ccc([N+](=O)[O-])s1)c1ccccc1
InChIKey: LSVNVLOIUFOODK-VQHVLOKHSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 288.33, ALogP 3.33, HBA 4, HBD 0, PSA 63.45, QED 0.49
Compound (SMILES): CCn1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: MEAHBJZHTOKGMH-OUKQBFOZSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 248.33, ALogP 4.23, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): O=C(CCN1CCCCC1)c1ccc2c(c1)OCO2
InChIKey: DJXZMJWCDITTEO-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 261.32, ALogP 2.47, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1cccs1
InChIKey: ZHAAIURCQLUGPE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50  16900 nM (pChEMBL 4.771999835968018)
Descriptors: MW 336.44, ALogP 5.28, HBA 4, HBD 1, PSA 41.99, QED 0.55
Compound (SMILES): Cc1ccc(-c2cc(N)n(Cc3ccc(Cl)cc3)n2)cc1
InChIKey: YRVDLDWFFFYRBI-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 297.79, ALogP 4.14, HBA 3, HBD 1, PSA 43.84, QED 0.79
Compound (SMILES): Cc1ccccc1-c1cc(C(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1
InChIKey: BSMIMDABUFQVKD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 399.52, ALogP 5.8, HBA 4, HBD 1, PSA 54.88, QED 0.47
Compound (SMILES): O=C(O)C(=O)O.O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3c[nH]c4ccccc34)CC2)cc1
InChIKey: IVLGTXPTFHMJHW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 400.46, ALogP 2.58, HBA 5, HBD 1, PSA 99.55, QED 0.52
Compound (SMILES): COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2Cc2ccco2)o1
InChIKey: DLGWQGSDXLFCCX-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 396.42, ALogP 3.71, HBA 8, HBD 0, PSA 87.47, QED 0.28
Compound (SMILES): Cc1ccc2[nH]c(SCc3nc(O)c4ccccc4n3)nc2c1
InChIKey: JVWGVKRJNUKBAT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 322.39, ALogP 3.81, HBA 5, HBD 2, PSA 74.69, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(Cn2cc(Br)cn2)cc1
InChIKey: QTBVGKIBHLMZHL-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 374.21, ALogP 4.09, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): O=C(COc1ccc([N+](=O)[O-])cc1)NNC(=S)NC(=O)c1ccc(Br)cc1
InChIKey: PKDHLNHJZCXQST-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 453.27, ALogP 2.07, HBA 6, HBD 3, PSA 122.6, QED 0.36
Compound (SMILES): Cc1cc2cc(CCNC(=O)c3cccs3)c(O)nc2cc1C
InChIKey: UGPXTGBCBIMAAQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.42, ALogP 3.59, HBA 4, HBD 2, PSA 62.22, QED 0.77
Compound (SMILES): N#Cc1ccccc1NC(=O)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2)CC1
InChIKey: MDGFYTZUQBTDIG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 454.53, ALogP 2.57, HBA 6, HBD 2, PSA 101.36, QED 0.56
Compound (SMILES): C/C(NC(=O)c1ccccc1)=C1/C(=O)CC2C1C2(C)C
InChIKey: AEGPEQPADQUZBA-GXDHUFHOSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 269.34, ALogP 2.94, HBA 2, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2Cl)CC1
InChIKey: AQKKNGZUKBPKQO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 426.7, ALogP 3.62, HBA 4, HBD 1, PSA 65.79, QED 0.81
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)N1CCCC(c2ccccc2)C1
InChIKey: VWNPOALPYPUBDG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.36, ALogP 3.44, HBA 3, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): Cc1cccc(-n2ncc3c(N4CCOCC4)ncnc32)c1
InChIKey: MSVZBRIGZKVLLO-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 295.35, ALogP 1.96, HBA 6, HBD 0, PSA 56.07, QED 0.72
Compound (SMILES): Cc1cccnc1N=C(S)NCc1ccco1
InChIKey: YMNXBZJVOSEXJN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 247.32, ALogP 2.69, HBA 3, HBD 2, PSA 50.42, QED 0.5
Compound (SMILES): CCn1c(SCC(=O)Nc2cc3oc4ccccc4c3cc2OC)nnc1-c1cccs1
InChIKey: GHGULWMGPZJWNQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.57, ALogP 5.67, HBA 8, HBD 1, PSA 82.18, QED 0.31
Compound (SMILES): NNc1nc(C(F)(F)F)nc2ccccc12
InChIKey: OBZZCRXGECYMPR-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 228.18, ALogP 1.93, HBA 4, HBD 2, PSA 63.83, QED 0.58
Compound (SMILES): CCOCc1nc(S)nc(O)c1Cc1ccc(OCC(C)C)cc1
InChIKey: NYFMKODFZHUVRW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.47, ALogP 3.63, HBA 6, HBD 2, PSA 64.47, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIKey: HSEWVYOURPNJRJ-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  8634 nM (pChEMBL 5.064000129699707)
Descriptors: MW 361.79, ALogP 3.27, HBA 4, HBD 1, PSA 92.55, QED 0.65
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CC1)CN(c1ncccn1)C2
InChIKey: BNMHJZWAUVVEJF-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 309.37, ALogP 1.61, HBA 5, HBD 0, PSA 62.22, QED 0.84
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)Cc3cn(C)c4ccccc34)CC2)c1
InChIKey: COPJTIMPDNPNAS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.49, ALogP 3.69, HBA 3, HBD 0, PSA 28.48, QED 0.71
Compound (SMILES): Clc1ccc(-c2cc(-c3nnc4n3CCCCC4)c3ccccc3n2)cc1
InChIKey: BIXSQXUNILNRJU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 374.88, ALogP 5.54, HBA 4, HBD 0, PSA 43.6, QED 0.46
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)O)c(C)c2c1
InChIKey: OTZHXCCMICWGTF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 311.36, ALogP 2.47, HBA 4, HBD 1, PSA 87.82, QED 0.92
Compound (SMILES): Cn1c(SCC(=O)c2ccccc2)nnc1-c1cnccn1
InChIKey: HXHPCYDLWDTLLG-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 311.37, ALogP 2.25, HBA 7, HBD 0, PSA 73.56, QED 0.53
Compound (SMILES): Cc1cc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)no1
InChIKey: AKHNAWIZUFRCGH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 335.39, ALogP 4.51, HBA 5, HBD 1, PSA 68.02, QED 0.6
Compound (SMILES): CCN(CCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N(C)C)cc2c1=O)c1cccc(C)c1
InChIKey: VTBOVWBPQGYRKD-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 498.65, ALogP 3.23, HBA 6, HBD 1, PSA 91.72, QED 0.43
Compound (SMILES): Br.COc1ccc(Nc2nc(-c3sc(NC(C)=O)nc3C)cs2)cc1
InChIKey: HXIGGYQRQSMQAT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.46, ALogP 4.29, HBA 7, HBD 2, PSA 76.14, QED 0.71
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2ccccc2Br)cc1S(=O)(=O)Nc1ccccc1OC
InChIKey: GHCQADBLCQGQIC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 532.46, ALogP 5.36, HBA 5, HBD 2, PSA 87.74, QED 0.39
Compound (SMILES): CCOC(=O)NN1C(=O)c2ccccc2NC1c1cccnc1
InChIKey: PYQSJIPWXGMYQJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 312.33, ALogP 2.31, HBA 5, HBD 2, PSA 83.56, QED 0.91