lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc2cc(-c3ccccc3)c(-c3ccccc3)c[n+]12.[Br-]
InChIKey: SUQLOBMRNSWQEN-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 296.39, ALogP 5.07, HBA 0, HBD 0, PSA 4.1, QED 0.45
Compound (SMILES): COc1ccc(C2=CC(c3ccc(OC)c(OC)c3)n3nnnc3N2)c(OC)c1
InChIKey: AADORYZVGJDNSZ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.42, ALogP 2.76, HBA 9, HBD 1, PSA 92.55, QED 0.68
Compound (SMILES): CC1CCN(c2nnc(N)s2)CC1
InChIKey: PFDMUJUXOAJIRU-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 198.29, ALogP 1.36, HBA 5, HBD 1, PSA 55.04, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(-c3c(O)c(OC)c4occc4c3OC)[nH]n2)cc1
InChIKey: OGLCCVPBDJRLHY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.37, ALogP 4.22, HBA 6, HBD 2, PSA 89.74, QED 0.55
Compound (SMILES): CCOc1ccc(NC2=C(OC)C(=O)c3ccccc3C2=O)cc1
InChIKey: BJZPKXKVHMJZFK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 323.35, ALogP 3.43, HBA 5, HBD 1, PSA 64.63, QED 0.91
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccncc2)cc1
InChIKey: ZJPJQFBYPUWCEK-RMKNXTFCSA-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 280.37, ALogP 4.03, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): CC(C)c1cccc2nc3c(c([Si](C)(C)C)c12)Cn1c-3cccc1=O
InChIKey: NGSSXOWPPRNPPF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.52
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)c1ccco1
InChIKey: NVYKPHJLAKEQBY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 238.25, ALogP 3.08, HBA 3, HBD 1, PSA 55.13, QED 0.75
Compound (SMILES): N=c1c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3ccccc3nc2n1CC1CCCO1
InChIKey: MJJTTXVZXGEYOV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.47, ALogP 2.38, HBA 7, HBD 2, PSA 101.48, QED 0.46
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3nc(N4CCN(c5ncccn5)CC4)cc(C)c3c2)c1OC
InChIKey: MHGBVIYYXYOQEX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 484.56, ALogP 3.93, HBA 8, HBD 1, PSA 92.71, QED 0.44
Compound (SMILES): Cc1noc(C)c1-c1cc(NC2CC2)ncn1
InChIKey: HMSMIGKXNZHARS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 230.27, ALogP 2.32, HBA 5, HBD 1, PSA 63.84, QED 0.88
Compound (SMILES): CCCCCCn1c(N2CCN(c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: UPQYIVGYYNJKIC-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that allosterically potentiate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2227, AID2246]
Measurement: EC50  6680 nM (pChEMBL 5.175000190734863)
Descriptors: MW 424.55, ALogP 2.34, HBA 8, HBD 0, PSA 68.3, QED 0.54
Compound (SMILES): COC(=O)C1=CN(C(C)C)C=C(C(=O)OC)C1c1cccc(OC)c1
InChIKey: FECNOLYUMVDWRB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.4, ALogP 2.62, HBA 6, HBD 0, PSA 65.07, QED 0.76
Compound (SMILES): C=CCn1c(=N)c(C(=O)NCCCOC)cc2c(=O)n3ccccc3nc21
InChIKey: TZOZSCHNNHWXMY-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 367.41, ALogP 1.08, HBA 7, HBD 2, PSA 101.48, QED 0.37
Compound (SMILES): CCCc1nc2ccccc2c(C(=O)OCc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)c1CC
InChIKey: NFSWFJWZQPMPIW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 491.54, ALogP 5.18, HBA 9, HBD 0, PSA 105.8, QED 0.28
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(-c3ccco3)cc(C(=O)O)c12
InChIKey: ZOUZSYLRQPADOJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Fluorescence Polarization-Based Binding Assay: Sensitive and quantitative FP-based binding assays were developed and optimized to determine the binding affinities of small-molecule inhibitors to the recombinant Mcl-1, A1/Bfl-1, Bcl-w, Bcl-2, and Bcl-xL proteins. The concentrations of the proteins used in the competitive binding experiments were 10 nM for Mcl-1, 80 nM for Bcl-xL, and 60 nM for Bcl-2. The fluorescent probes, Flu-BID or FAM-BID were fixed at 2 nM for all assays, which binds with Kd values of 2.3 nM, 14.2 nM and 24.1 nM against Mcl-1, Bcl-2 and Bcl-xL respectively. 5 μL of the tested compound in DMSO and 120 μL of protein/probe complex in the assay buffer (20 mM phosphate pH 7.4, 50 mM NaCl, 1 mM EDTA. 0.05% Pluronic F68)s) were added to 96 well black assay plates, incubated at room temperature for 3 h and the polarization values (mP) were measured at an excitation wavelength at 485 nm and an emission wavelength at 530 nm using the plate reader Synergy H1 Hybrid, BioTek.
Measurement: Ki = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 319.32, ALogP 3.69, HBA 5, HBD 1, PSA 81.15, QED 0.62
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CCCC3
InChIKey: GDPDARVUXXOYAJ-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 382.49, ALogP 3.43, HBA 6, HBD 0, PSA 62.47, QED 0.68
Compound (SMILES): CC(C)C(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1cccs1
InChIKey: XZAOEHJVQVQUDF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.47, ALogP 3.29, HBA 7, HBD 0, PSA 84.66, QED 0.69
Compound (SMILES): CC(=O)c1ccc(N2C(=O)C3C(C2=O)C(C(=O)c2ccc(Cl)cc2)N2CCCC32)cc1
InChIKey: SBHPYWUIZUXOQZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.9, ALogP 3.38, HBA 5, HBD 0, PSA 74.76, QED 0.54
Compound (SMILES): CCOc1c(Br)cc(/C=C2\C(=O)N(CCC#N)N=C2C)cc1OC
InChIKey: JUOJBNSPGXXVAB-JYRVWZFOSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.25, ALogP 3.37, HBA 5, HBD 0, PSA 74.92, QED 0.7
Compound (SMILES): O=C1NC(c2cccs2)Nc2sc3c(c21)CCCC3
InChIKey: NMFGNYAOXZIRFE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 290.41, ALogP 3.54, HBA 4, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CN1C[C@@H](C(=O)N[C@@]2(C)O[C@]3(O)[C@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@@H]21
InChIKey: XCGSFFUVFURLIX-KDCVLLGJSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 581.67, ALogP 1.99, HBA 6, HBD 3, PSA 118.21, QED 0.43
Compound (SMILES): Oc1nnc(Cc2ccc(-c3ccc(Cl)cc3)o2)c2ccccc12
InChIKey: QJDSYRXWISKBJN-UHFFFAOYSA-N
Target: DNA topoisomerase (SINGLE PROTEIN), Yersinia pestis
UniProt: A0A2S9PM60
Assay: PUBCHEM_BIOASSAY: Inhibitors of Y. pestis Topo-I using cleavage product accumulation Measured in Biochemical System Using Plate Reader - 2123-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540310]
Measurement: AC50 = 9080 nM (pChEMBL 5.039999961853027)
Descriptors: MW 336.78, ALogP 4.84, HBA 4, HBD 1, PSA 59.15, QED 0.58
Compound (SMILES): Cc1cc(C(=O)CSc2ccc(F)cc2)cc(C)c1OC(=S)N(C)C
InChIKey: DNNPCNNECGAKDP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.51, ALogP 4.64, HBA 4, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): Cc1cc(C(=O)OCC(=O)NCCC(C)C)c2ccccc2n1
InChIKey: UQNFZSNGQDLSNY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 314.39, ALogP 2.86, HBA 4, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1
InChIKey: XMPVELWXKYOMCN-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 255.28, ALogP 1.87, HBA 4, HBD 1, PSA 77.57, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: SJDYNFJWCWSUQN-BQYQJAHWSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 389.89, ALogP 4.58, HBA 5, HBD 2, PSA 67.16, QED 0.5
Compound (SMILES): CCc1cc(=O)oc2c(C)c(O)c(CN3CCCCC3)cc12
InChIKey: JFOXFEBHWQQLAQ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 301.39, ALogP 3.36, HBA 4, HBD 1, PSA 53.68, QED 0.88
Compound (SMILES): COc1c2c(cc3occ(-c4ccc5c(c4)OCO5)c(=O)c13)OC(C)(C)C=C2
InChIKey: OKBNMQXBQLZQEM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.38, ALogP 4.38, HBA 6, HBD 0, PSA 67.13, QED 0.66
Compound (SMILES): O=c1c2sc(-c3ccccc3)cc2nc2n1CCC2
InChIKey: ZDLCYTDOPMUUEJ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 268.34, ALogP 3.07, HBA 4, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): COC(=O)c1sc(NC(=O)c2ccc(C)o2)nc1C
InChIKey: OXGLMYQYCBGNSL-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 5596 nM (pChEMBL 5.25)
Descriptors: MW 280.31, ALogP 2.39, HBA 6, HBD 1, PSA 81.43, QED 0.87
Compound (SMILES): N#CC(C#N)=C1C=CC=CN1/C(=C\c1ccccc1)C(=O)c1cccs1
InChIKey: ACPFNRHMOAPTCY-UYRXBGFRSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 355.42, ALogP 4.66, HBA 5, HBD 0, PSA 67.89, QED 0.45
Compound (SMILES): COCc1cc(O)nc(Nc2nc3ccccc3o2)n1
InChIKey: LMCQRYZQZNPWBX-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 272.26, ALogP 2.21, HBA 7, HBD 2, PSA 93.3, QED 0.75
Compound (SMILES): COc1ccc(CNc2ccnc(-c3ccccc3OC)n2)c(OC)c1
InChIKey: CNLCEEFHXLHMIL-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 351.41, ALogP 3.78, HBA 6, HBD 1, PSA 65.5, QED 0.7
Compound (SMILES): COc1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2cccnc2)cc1
InChIKey: NIVDDIMEGJOZQH-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 5869 nM (pChEMBL 5.230000019073486)
Descriptors: MW 415.92, ALogP 3.85, HBA 4, HBD 1, PSA 71.53, QED 0.7
Compound (SMILES): CC(C)=CCC1=C(OCC(=O)O)C(=O)c2ccccc2C1=O
InChIKey: CWCKYSOKAILEQL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 1255.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 300.31, ALogP 2.78, HBA 4, HBD 1, PSA 80.67, QED 0.85
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)NCC3COc4ccccc4O3)c(C)c2c1
InChIKey: QBLMOMSPAGSDFK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 458.54, ALogP 3.34, HBA 6, HBD 1, PSA 98.08, QED 0.58
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1ccccc1
InChIKey: VPZOMUQTPOXKRE-QINSGFPZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.47, ALogP 3.9, HBA 5, HBD 1, PSA 62.55, QED 0.62
Compound (SMILES): CCC(=O)OC1(C)C(=O)C2=COC(c3ccc(OC)cc3)=CC2=C(Br)C1=O
InChIKey: TVICCQHQPDNKDM-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.25, ALogP 3.46, HBA 6, HBD 0, PSA 78.9, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(OCCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1
InChIKey: PUVUWENJZVADGI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 444.6, ALogP 4.57, HBA 4, HBD 1, PSA 75.71, QED 0.68
Compound (SMILES): CC1CC2(CCCCC2)N2C(=O)C(=O)c3cccc1c32
InChIKey: MFSLIBUEKHTVDK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 269.34, ALogP 3.43, HBA 2, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): c1ccc2nc(-c3ccc(N4CCOCC4)cc3)ccc2c1
InChIKey: KDWCKAVDJBJVGF-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 290.37, ALogP 3.74, HBA 3, HBD 0, PSA 25.36, QED 0.72
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: YDOTUXAWKBPQJW-NSLWYYNWSA-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 575.71, ALogP 2.43, HBA 6, HBD 3, PSA 118.21, QED 0.5
Compound (SMILES): Cc1oc(=O)c(NC(=O)c2ccccc2)cc1C(=O)c1ccccc1
InChIKey: OECHXMGVPRCCIN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.34, ALogP 3.43, HBA 4, HBD 1, PSA 76.38, QED 0.74
Compound (SMILES): CCOC(=O)C1(N(CC)CC)Sc2cc(C)ccc2NC1=O
InChIKey: DGOYFIDOIXRNRT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 322.43, ALogP 2.64, HBA 5, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): O=C(NCc1ccccc1)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl
InChIKey: WWUORVUWOSGFQC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 401.88, ALogP 3.03, HBA 5, HBD 1, PSA 89.02, QED 0.64
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCc2ccccc21
InChIKey: SOBFZOBFFWHUPL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.38, ALogP 1.42, HBA 4, HBD 0, PSA 74.76, QED 0.83
Compound (SMILES): Cn1ccnc1Sc1cc(NCCCO)c([N+](=O)[O-])c2nonc12
InChIKey: MOEPPVLXSWWAAN-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 350.36, ALogP 1.81, HBA 10, HBD 2, PSA 132.14, QED 0.37
Compound (SMILES): CN(Cc1ccco1)c1ncnc2ccc(-c3cccc(NS(C)(=O)=O)c3)cc12
InChIKey: WIDSZGSCOFPKSO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.48, ALogP 3.9, HBA 6, HBD 1, PSA 88.33, QED 0.52
Compound (SMILES): Cc1ccc(NC(S)=Nc2cccc3cnccc23)cc1
InChIKey: QITOKDYRODSJJA-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 293.4, ALogP 4.57, HBA 2, HBD 2, PSA 37.28, QED 0.41
Compound (SMILES): O=C(CN1c2ccccc2Sc2ccccc21)NNC(=S)Nc1ccc(Cl)cc1Cl
InChIKey: VQDFHPREYWTVSZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 475.43, ALogP 5.61, HBA 4, HBD 3, PSA 56.4, QED 0.34
Compound (SMILES): CC(C)c1ccc2c(c1)C1Cc3ccccc3C1N2.O=C(O)C(F)(F)F
InChIKey: LIQSVSQIHJDVDB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 249.36, ALogP 4.62, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CCOc1ccc(-c2[nH]ncc2Oc2ccccc2OC)c(O)c1
InChIKey: AKAMRQYSHRYEKH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.35, ALogP 3.98, HBA 5, HBD 2, PSA 76.6, QED 0.72
Compound (SMILES): Cc1ccc(OCc2n[nH]c(-c3ccccn3)n2)cc1
InChIKey: VAICLTKCKCUDBE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 266.3, ALogP 2.75, HBA 4, HBD 1, PSA 63.69, QED 0.79
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CCNc2nc(-c3ccccn3)cs2)cc1
InChIKey: RQFZNQXSGUSLJJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.38, ALogP 3.86, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccc2[nH]c(-c3ccc(Br)o3)nc2c1
InChIKey: DHAQBBFOHPFXDP-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 408.21, ALogP 4.39, HBA 4, HBD 1, PSA 79.2, QED 0.5
Compound (SMILES): O=c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cn1Cc1ccc(Cl)c(Cl)c1
InChIKey: MNPLIUSEUITYQS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 443.74, ALogP 4.66, HBA 4, HBD 1, PSA 68.17, QED 0.62
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)NCc1ccc(N2CCCC2=O)cc1
InChIKey: YZLNFCWOZRTQAB-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 1125 nM (pChEMBL 5.949999809265137)
Descriptors: MW 354.45, ALogP 2.77, HBA 4, HBD 1, PSA 67.23, QED 0.92
Compound (SMILES): O=c1c(-c2cccs2)nc2cnc(N3CCNCC3)nc2n1Cc1cccs1
InChIKey: PTIWGZCSIQCEMG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 410.53, ALogP 2.43, HBA 9, HBD 1, PSA 75.94, QED 0.56
Compound (SMILES): O=C1CC(=O)N(Cc2ccco2)C(=O)N1
InChIKey: WNSAVOLNDMMVNP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 59100 nM (pChEMBL 4.230000019073486)
Descriptors: MW 208.17, ALogP 0.25, HBA 4, HBD 1, PSA 79.62, QED 0.71
Compound (SMILES): Cc1cnc(CNc2ncncc2-c2ccc3c(c2)OCO3)cn1
InChIKey: PHOXKAQJJHNVSM-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.34, ALogP 2.58, HBA 7, HBD 1, PSA 82.05, QED 0.79
Compound (SMILES): CCOC(=O)C(C)Sc1nc(-c2ccco2)cc(C(F)(F)F)c1C#N
InChIKey: UXXNENDSEHTONJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.35, ALogP 4.28, HBA 6, HBD 0, PSA 76.12, QED 0.58
Compound (SMILES): CCN1CCN(Cc2c(O)ccc3c2O/C(=C\c2ccccc2)C3=O)CC1
InChIKey: UBWFHGRNAGCKKO-ZHZULCJRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.45, ALogP 3.15, HBA 5, HBD 1, PSA 53.01, QED 0.84
Compound (SMILES): Cc1cnc(CNc2cc(-c3ccc(N(C)C)cc3)ncn2)cn1
InChIKey: DAKKMYZKBHRHRE-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 320.4, ALogP 2.92, HBA 6, HBD 1, PSA 66.83, QED 0.78
Compound (SMILES): COCCn1c(N)c(C(=O)NCC2CCCO2)c2nc3ccccc3nc21
InChIKey: FSCVETXEQLGNFK-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.43, ALogP 1.72, HBA 7, HBD 2, PSA 104.29, QED 0.69
Compound (SMILES): Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1CCN1CCCCC1
InChIKey: XSKKWZTWZQFYNU-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 418.5, ALogP 3.18, HBA 7, HBD 2, PSA 102.21, QED 0.5
Compound (SMILES): Cc1ccc(N2CCN(C(=S)c3ccc(N(C)C)cc3)CC2)cc1
InChIKey: UUPMFAPFTHYIKR-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 339.51, ALogP 3.56, HBA 3, HBD 0, PSA 9.72, QED 0.79
Compound (SMILES): N#Cc1cc2c(nc1SCc1cccnc1)CCCC2
InChIKey: WPZUEFBSMNFDLV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 281.38, ALogP 3.52, HBA 4, HBD 0, PSA 49.57, QED 0.81
Compound (SMILES): CC1=C(C(=O)OCC2CCCO2)C(c2ccncc2)C2=C(O)CC(C)(C)CC2=N1
InChIKey: HKVLIEDYXBFTCT-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.49, ALogP 4.25, HBA 6, HBD 1, PSA 81.01, QED 0.77
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CC1)CN(C(c1ccccc1)c1ccccc1)C2
InChIKey: DSHBALNIPCXQFC-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 412.53, ALogP 5.37, HBA 3, HBD 0, PSA 32.78, QED 0.58
Compound (SMILES): CC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(O)c(O)c1
InChIKey: AOCGQJYXYBCNEP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 324.34, ALogP 2.45, HBA 4, HBD 4, PSA 98.66, QED 0.65
Compound (SMILES): Oc1nc(Nc2ccc(Cl)cc2Cl)sc1/C=C1\C=Nc2ccccc21
InChIKey: CIPNODLBEYNKGK-JXMROGBWSA-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 = 1757 nM (pChEMBL 5.75)
Descriptors: MW 388.28, ALogP 6.16, HBA 5, HBD 2, PSA 57.51, QED 0.57
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)Nc2nccs2)n1CCc1ccccc1
InChIKey: NMPTZNITOHQWRJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 438.58, ALogP 3.64, HBA 8, HBD 1, PSA 77.63, QED 0.4
Compound (SMILES): N#Cc1nc(Cc2cccc3ccccc23)oc1NCc1ccco1
InChIKey: SPAPQDYXLRYQOD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.36, ALogP 4.5, HBA 5, HBD 1, PSA 74.99, QED 0.58
Compound (SMILES): CCOc1ccc2nc(N3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)sc2c1
InChIKey: JDDOOXUJRIZODY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 451.6, ALogP 3.66, HBA 7, HBD 0, PSA 61.8, QED 0.59
Compound (SMILES): O=C(/C=C\c1ccc2c(c1)OCO2)c1ccc(F)cc1
InChIKey: HDSDUHZGXYSYKW-XFSBKJJWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 270.26, ALogP 3.45, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)OCc1ccccc1
InChIKey: DHUWBXJDZIMWFQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 271.27, ALogP 3.16, HBA 4, HBD 1, PSA 56.79, QED 0.93
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)c2ccc(Br)o2)cc1
InChIKey: XMEVUUZKLFVKQD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 481.37, ALogP 4.66, HBA 7, HBD 0, PSA 91.4, QED 0.5
Compound (SMILES): COc1ccc(N2CCC(CN=C(S)Nc3cccc(C)c3)C2)cc1
InChIKey: DNQFWOCYAWKPRQ-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 355.51, ALogP 4.23, HBA 3, HBD 2, PSA 36.86, QED 0.48
Compound (SMILES): COc1cccc(Cn2c(=O)cnc3cnc(N4CCOCC4)nc32)c1
InChIKey: FKZMILDLRLTJJU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 353.38, ALogP 1.08, HBA 8, HBD 0, PSA 82.37, QED 0.69
Compound (SMILES): O=C(O)c1ccc(N=Nc2c(O)[nH]c3ccccc23)cc1
InChIKey: OWTAUHUKDHBIIV-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 281.27, ALogP 3.99, HBA 4, HBD 3, PSA 98.04, QED 0.63
Compound (SMILES): CCOCC(=O)Nc1nc2ccc(C)cc2s1
InChIKey: KLYBZSFNZCMXPR-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 250.32, ALogP 2.58, HBA 4, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): Oc1ccc(-c2nnc(-c3ccc(O)cc3)nn2)cc1
InChIKey: CPOMHYIJGJUENL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 266.26, ALogP 2.01, HBA 6, HBD 2, PSA 92.02, QED 0.74
Compound (SMILES): O=C(NN1C(=O)/C(=C/C=C/c2ccco2)SC1=S)c1ccncc1
InChIKey: LVHBCOYAXHVCRP-LFXCGDNUSA-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: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 357.42, ALogP 2.78, HBA 6, HBD 1, PSA 75.44, QED 0.67
Compound (SMILES): Brc1cc2[nH]cnc2c2ccccc12
InChIKey: NOQABCGGRDYROW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 247.1, ALogP 3.48, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): C=CCN(C(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCN(CC)CC)c1ccccc1
InChIKey: DMCSIGZFIGEEOE-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 506.7, ALogP 5.26, HBA 7, HBD 0, PSA 58.44, QED 0.16
Compound (SMILES): O=C1CC(c2ccco2)CC(=O)C1=CNc1cc(Cl)ccc1Cl
InChIKey: KTZRKQLDCOKQSJ-XFXZXTDPSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  7328 nM (pChEMBL 5.135000228881836)
Descriptors: MW 350.2, ALogP 4.6, HBA 4, HBD 1, PSA 59.31, QED 0.65
Compound (SMILES): FC(F)(F)c1cc(-c2ccccc2)nc(NCc2cccs2)n1
InChIKey: MAGRYKCIBXUZJH-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at human TLR8 expressed in HEK-Blue cells assessed as inhibition of CL075-induced NF-kappaB activation incubated for 1 hr followed by CL075-stimulation and measured after 24 hrs by quanti-blue SEAP assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.35, ALogP 4.84, HBA 4, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): COc1ccc2nc3cccc(OC)c3nc2c1
InChIKey: CXHKQNZBSNIFHR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 240.26, ALogP 2.8, HBA 4, HBD 0, PSA 44.24, QED 0.65
Compound (SMILES): CC(=O)c1ccc2c3c(ccc(O)c13)CC2
InChIKey: WKQXQXDJRLCOTQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 212.25, ALogP 2.85, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): COc1cccc(-c2ccc3ncnc(N(C)C)c3c2)c1
InChIKey: CWAHEBLFACFUBY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 279.34, ALogP 3.37, HBA 4, HBD 0, PSA 38.25, QED 0.74
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)Nc1ccccc1S2
InChIKey: TZCBPVYEETWLEX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 286.36, ALogP 4.46, HBA 4, HBD 2, PSA 50.36, QED 0.73