lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(NC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)c1ccccc1
InChIKey: IVWSKJSGLUWAKD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 443.49, ALogP 5.23, HBA 4, HBD 1, PSA 54.88, QED 0.43
Compound (SMILES): Cn1ccnc1C(=O)c1cc(=O)c2ccccc2o1
InChIKey: QUKBAQGESHQUMF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 254.25, ALogP 1.76, HBA 5, HBD 0, PSA 65.1, QED 0.65
Compound (SMILES): CC(C)c1ccc(NCCC(=O)c2cccs2)cc1
InChIKey: OBARIISCDAUKKL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 273.4, ALogP 4.56, HBA 3, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1ccc(Cl)cn1
InChIKey: KGLZEUKAYSFECV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.73, ALogP 2.5, HBA 7, HBD 1, PSA 111.43, QED 0.51
Compound (SMILES): CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1
InChIKey: OVTYVAITORPHKQ-XSDIEEQYSA-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 = 8891.4 nM (pChEMBL 5.050000190734863)
Descriptors: MW 429.43, ALogP 2.21, HBA 7, HBD 0, PSA 96.35, QED 0.32
Compound (SMILES): CCCCSCCCNC(=O)Nc1cccc(OC)c1
InChIKey: VZPJFWLUGBLHEH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.44, ALogP 3.74, HBA 3, HBD 2, PSA 50.36, QED 0.68
Compound (SMILES): SC1=NC[C@H](CC2CCCCC2)N1CC1CCCCC1
InChIKey: MKPLPAVHCPIJHN-INIZCTEOSA-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 = 7687 nM (pChEMBL 5.110000133514404)
Descriptors: MW 294.51, ALogP 4.51, HBA 2, HBD 1, PSA 15.6, QED 0.75
Compound (SMILES): Cc1cccc(-c2nc(C[S+]([O-])CC(=O)NCC3CCCO3)c(C)o2)c1
InChIKey: HYHJNUHKIVRWHY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 376.48, ALogP 2.5, HBA 5, HBD 1, PSA 87.42, QED 0.75
Compound (SMILES): O=C1CC(N(O)c2ccccc2)C(=O)N1c1cc(Cl)cc(Cl)c1
InChIKey: CXUMIBXWRDNFEW-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 351.19, ALogP 3.52, HBA 4, HBD 1, PSA 60.85, QED 0.68
Compound (SMILES): O=C(CN1C(=O)NC2(CCCC2)C1=O)OCc1cc(=O)n2cc(Br)ccc2n1
InChIKey: CBQGPXLCRKCKJO-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 6809 nM (pChEMBL 5.170000076293945)
Descriptors: MW 449.26, ALogP 1.36, HBA 7, HBD 1, PSA 110.08, QED 0.56
Compound (SMILES): Nc1nnc(-c2ccc(Cl)cc2)s1
InChIKey: OAVULPOOAHQYDZ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 8290 nM (pChEMBL 5.079999923706055)
Descriptors: MW 211.68, ALogP 2.44, HBA 4, HBD 1, PSA 51.8, QED 0.79
Compound (SMILES): Br.CC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(C(C)=O)c3)n2)s1
InChIKey: VXGDOHNGBOYCDR-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 = 8380 nM (pChEMBL 5.079999923706055)
Descriptors: MW 372.48, ALogP 4.48, HBA 7, HBD 2, PSA 83.98, QED 0.65
Compound (SMILES): Cc1cc(NC(=O)CSCc2ccccc2)no1
InChIKey: VUZNKRFSMDYGKA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 262.33, ALogP 2.85, HBA 4, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): Cc1nc2sc(C#N)c(N)c2c2c1CCCC2
InChIKey: YIQFKXXUIGWLPB-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 243.33, ALogP 2.94, HBA 4, HBD 1, PSA 62.7, QED 0.77
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCN(c4ccccn4)CC3)c3ccccc3n2)cc1
InChIKey: PPARLLQGRDACAM-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 424.5, ALogP 4.27, HBA 5, HBD 0, PSA 58.56, QED 0.49
Compound (SMILES): Cc1nc(-c2ccc(NC(=O)c3ccco3)cc2)cs1
InChIKey: RAHITDISHTVNAA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 284.34, ALogP 3.96, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): COc1ccc(-c2csc(N3C(=N)SCC3=O)n2)cc1
InChIKey: VRESTROMRYKCCC-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 305.38, ALogP 2.83, HBA 6, HBD 1, PSA 66.28, QED 0.95
Compound (SMILES): CCOC(=O)c1ccc2nc(NC(C)=O)sc2c1
InChIKey: QAJGZBLGLSUJGX-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 264.31, ALogP 2.43, HBA 5, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): O=C(c1ccco1)N1CCN(c2nc3ccsc3c(=O)s2)CC1
InChIKey: SCFMQKOEAPCEON-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 347.42, ALogP 2.27, HBA 7, HBD 0, PSA 66.65, QED 0.71
Compound (SMILES): O=C(CC(=O)c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: YTCWZYBBDZOIDX-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 341.72, ALogP 4.57, HBA 2, HBD 1, PSA 46.17, QED 0.65
Compound (SMILES): Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)sc2c1
InChIKey: KQIUYIMGPZMKKZ-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 421.57, ALogP 3.71, HBA 6, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): COC(=O)CSc1ncnc2c1cnn2Cc1ccccc1
InChIKey: RZMXDEOGIGKOAL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.37, ALogP 2.14, HBA 7, HBD 0, PSA 69.9, QED 0.41
Compound (SMILES): CC(=O)O.O=C(O)c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: UQWADKVHAAQCPU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.38, ALogP 5.11, HBA 2, HBD 2, PSA 65.98, QED 0.54
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1
InChIKey: NNZRPUIUCOENJW-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 466.01, ALogP 2.43, HBA 5, HBD 1, PSA 89.61, QED 0.75
Compound (SMILES): CN(C(=O)CNC(=O)OCc1ccccc1)c1ccc(Br)cc1C(=O)c1ccccc1Cl
InChIKey: RJCDXBLOGZFYST-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 515.79, ALogP 5.22, HBA 4, HBD 1, PSA 75.71, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)N2CCc3ccccc32)o1
InChIKey: BCAWTJYFMQTQTN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 227.26, ALogP 2.79, HBA 2, HBD 0, PSA 33.45, QED 0.75
Compound (SMILES): CCc1c(C)sc(N=C(S)NC(C)C2CCCO2)c1C(=O)OC
InChIKey: JEIGLUDPIDMVLU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 356.51, ALogP 3.48, HBA 5, HBD 2, PSA 59.92, QED 0.37
Compound (SMILES): O=C1C=C(c2ccccc2)C[C@H](c2cccs2)[C@H]1n1cnc([N+](=O)[O-])c1
InChIKey: YVFUOIYANNQWPH-DNVCBOLYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.41, ALogP 4.23, HBA 6, HBD 0, PSA 78.03, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)NC2CCCCC2)s1
InChIKey: OVBVWBDMGITJNN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 281.38, ALogP 2.66, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): O=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: GHLQMGPPIZIKKF-JXAWBTAJSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 523.63, ALogP 3.14, HBA 7, HBD 1, PSA 103.86, QED 0.56
Compound (SMILES): Cc1ccc(N=C(NOC(=O)c2ccccc2)c2nonc2N)c(C)c1
InChIKey: JQNFBLGURADXRH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 351.37, ALogP 2.71, HBA 7, HBD 2, PSA 115.63, QED 0.42
Compound (SMILES): O=c1c2ccccc2nnn1CSc1nc2ccccc2c(=O)n1Cc1ccco1
InChIKey: AVLMHQYKRBLIBS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 417.45, ALogP 2.89, HBA 9, HBD 0, PSA 95.81, QED 0.32
Compound (SMILES): Cc1ccc(C)c(NN=C(N)S)c1
InChIKey: IXOJKRFUDRHUCH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 195.29, ALogP 1.87, HBA 2, HBD 3, PSA 50.41, QED 0.29
Compound (SMILES): S=C(Nc1nc2c(s1)CCCC2)NC1CC1
InChIKey: FNBPVBVRQZCYQV-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 253.4, ALogP 2.47, HBA 3, HBD 2, PSA 36.95, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2c(F)cccc2Cl)o1
InChIKey: LTTQXWUYJOIKRW-AWEZNQCLSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 413.9, ALogP 5.23, HBA 6, HBD 0, PSA 68.46, QED 0.64
Compound (SMILES): Nc1cc(OC(=O)c2ccccc2Br)nn1S(=O)(=O)c1ccccc1
InChIKey: OSJCPZAKZHSNDS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 422.26, ALogP 2.68, HBA 7, HBD 1, PSA 104.28, QED 0.65
Compound (SMILES): O=C(COc1ccc2ccccc2c1Br)N1CCN(c2ccccn2)CC1
InChIKey: VLDNJGOSXGJURU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 426.31, ALogP 3.72, HBA 4, HBD 0, PSA 45.67, QED 0.64
Compound (SMILES): Cn1c(-c2cccs2)nc2ccccc21
InChIKey: GOYUQGHNWFXXBK-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 214.29, ALogP 3.3, HBA 3, HBD 0, PSA 17.82, QED 0.61
Compound (SMILES): Nc1c(-c2ccccc2)cnc2cc(-c3ccccc3)nn12
InChIKey: LZGYTCYRPUXDRI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 286.34, ALogP 3.65, HBA 4, HBD 1, PSA 56.21, QED 0.61
Compound (SMILES): COc1ccccc1-c1c(C)nn2c(N3CCN(Cc4ccccc4)CC3)cc(C)nc12
InChIKey: FBTWJBDSPSQIHU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 427.55, ALogP 4.34, HBA 6, HBD 0, PSA 45.9, QED 0.47
Compound (SMILES): CC1CCN(C(=O)c2ccc(CSc3nc4ccncc4n3Cc3ccc(F)cc3)cc2)CC1
InChIKey: CFOKKMUMWXXDKK-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 474.61, ALogP 5.78, HBA 5, HBD 0, PSA 51.02, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)c2C#N)cc1
InChIKey: GLNJUZAIPKMZOH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 457.48, ALogP 5.69, HBA 5, HBD 1, PSA 75.01, QED 0.48
Compound (SMILES): COC1=C(Nc2ccc(C)cc2)C(=O)c2ccccc2C1=O
InChIKey: SHBMMHXXUIDWTC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 293.32, ALogP 3.34, HBA 4, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): Cc1ccc(COC(=O)c2nn(-c3ccccc3)nc2N)cc1
InChIKey: XNMNQDOKBYKDCH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y1 (NPY-Y1). (Class of assay: confirmatory) [Related pubchem assays: 1040, 1255, 1254 ]
Measurement: IC50 = 12050 nM (pChEMBL 4.920000076293945)
Descriptors: MW 308.34, ALogP 2.51, HBA 6, HBD 1, PSA 83.03, QED 0.75
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C\c3cccs3)SC2=S)cc1
InChIKey: OUXGHOJJHJKXHJ-HEHNFIMWSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 531.73, ALogP 4.87, HBA 8, HBD 1, PSA 78.95, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)CN2C(=O)c3cccc4cccc2c34)cc1OC
InChIKey: GOZHKOAZMPJUGX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 362.39, ALogP 3.46, HBA 4, HBD 1, PSA 67.87, QED 0.75
Compound (SMILES): CN(C)c1ccc(C(CNS(=O)(=O)c2ccc(F)cc2)c2c[nH]c3ccccc23)cc1
InChIKey: IJEAMDHJBDGPQH-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 437.54, ALogP 4.48, HBA 3, HBD 2, PSA 65.2, QED 0.45
Compound (SMILES): CN1CCc2nc(SCc3ccc(C(C)(C)C)cc3)c(C#N)cc2C1
InChIKey: QUSBGZALSYYJMB-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 351.52, ALogP 4.53, HBA 4, HBD 0, PSA 39.92, QED 0.76
Compound (SMILES): COc1ccc(C2c3ccc(O)cc3Oc3ncn4nc(-c5cccnc5)nc4c32)cc1OC
InChIKey: ZSLUIFMYXYNWGV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 453.46, ALogP 4.2, HBA 9, HBD 1, PSA 103.89, QED 0.42
Compound (SMILES): CCOC(=O)C1CCN(C(=O)COc2cc(C)c(Br)cc2C)CC1
InChIKey: OMCZHJSBMBTQCI-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 398.3, ALogP 3.25, HBA 4, HBD 0, PSA 55.84, QED 0.72
Compound (SMILES): Fc1cccc(NC(S)=NNc2ccccc2)c1
InChIKey: HPVOAIARCOWASA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 261.33, ALogP 3.55, HBA 2, HBD 3, PSA 36.42, QED 0.34
Compound (SMILES): CC(C)(C)c1cc[n+](C2=C([N-]S(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)cc1
InChIKey: ZBTKOIIDPFROGY-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 = 140.9 nM (pChEMBL 6.849999904632568)
Descriptors: MW 452.56, ALogP 4.34, HBA 5, HBD 0, PSA 86.26, QED 0.55
Compound (SMILES): Fc1ccc(-c2nn(-c3ccccc3)cc2CNCc2ccccc2)cc1
InChIKey: RRZJGAZTGINHFZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.43, ALogP 4.97, HBA 3, HBD 1, PSA 29.85, QED 0.53
Compound (SMILES): CC(=O)c1sc(NC(=O)c2cccc3ccccc23)nc1C
InChIKey: MSWVUCWVRXJTKT-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 310.38, ALogP 4.06, HBA 4, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): CCCCOC(=O)Oc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)coc2c1
InChIKey: QFYSVGQWQUKJQB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.41, ALogP 5.52, HBA 6, HBD 0, PSA 74.97, QED 0.32
Compound (SMILES): CCCc1cc(=O)oc2c(C)c3occ(C)c3cc12
InChIKey: XDCKPFUXVWLBLN-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 256.3, ALogP 4.11, HBA 3, HBD 0, PSA 43.35, QED 0.65
Compound (SMILES): N#C/C(=C\C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1)C(=O)Nc1ccccc1F
InChIKey: CZELQGNDBKMVQU-UUHKXZRCSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 429.5, ALogP 4.68, HBA 4, HBD 1, PSA 65.36, QED 0.55
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(NC(=O)CN3CCN(c4ccccc4)CC3)cc2)CC1
InChIKey: GKIRAFNRHNNQRH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 456.61, ALogP 2.87, HBA 5, HBD 1, PSA 72.96, QED 0.72
Compound (SMILES): Fc1cc(Br)ccc1COc1ccc(-c2nnco2)cc1
InChIKey: FATRMDGRHKMMOY-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 349.16, ALogP 4.22, HBA 4, HBD 0, PSA 48.15, QED 0.71
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccc(C)cc1)N(Cc1ccco1)Cc1cccs1
InChIKey: KFNUXOPRMHDDEF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 435.6, ALogP 5.57, HBA 7, HBD 0, PSA 59.98, QED 0.34
Compound (SMILES): CCOc1ccc(-n2cc(C(=O)NCc3ccco3)c3cc(OC)c(OC)cc3c2=O)cc1
InChIKey: BYJDVGMWGMHFBB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.48, ALogP 3.93, HBA 7, HBD 1, PSA 91.93, QED 0.44
Compound (SMILES): O=C(CCl)N1CCCC1c1ccc2c(c1)OCCO2
InChIKey: RIZYPZARPUANTD-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 81006 nM (pChEMBL 4.090000152587891)
Descriptors: MW 281.74, ALogP 2.36, HBA 3, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): COc1ccc(-c2nc(C#N)c(N3CCCCCC3)o2)cc1
InChIKey: DAAIJRXRTWDBNW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.36, ALogP 3.6, HBA 5, HBD 0, PSA 62.29, QED 0.87
Compound (SMILES): CC1Cc2ccccc2N1CC(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIKey: YQNWNKDUVZNWJQ-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 346.33, ALogP 3.4, HBA 4, HBD 1, PSA 50.8, QED 0.93
Compound (SMILES): O=C(NN1C(=O)c2ccccc2NC1c1c2ccccc2cc2ccccc12)c1ccc2c(c1)OCO2
InChIKey: FBTUROOZKKRBIG-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 487.52, ALogP 5.63, HBA 5, HBD 2, PSA 79.9, QED 0.32
Compound (SMILES): Nc1cnccc1C(=O)O
InChIKey: FYEQKMAVRYRMBL-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 138.13, ALogP 0.36, HBA 3, HBD 2, PSA 76.21, QED 0.59
Compound (SMILES): O=C1CN(C(=O)COC(=O)CCSc2ccccc2Cl)c2ccccc2N1
InChIKey: GCAJMLMIHRWXGA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 404.88, ALogP 3.35, HBA 5, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(=S)[nH]c3ccc(F)cc3c2=O)cc1
InChIKey: MROMBAWHKDHYRM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 379.44, ALogP 2.09, HBA 5, HBD 2, PSA 97.95, QED 0.68
Compound (SMILES): S=C(c1ccc(-c2cc(Cl)ccc2Cl)o1)N1CCCCC1
InChIKey: MWMZGOSRVSQKAC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.28, ALogP 5.41, HBA 2, HBD 0, PSA 16.38, QED 0.68
Compound (SMILES): Cc1cc(=O)c2ccccc2n1CC(=O)NCc1ccccc1
InChIKey: COSNTQHLZOXHMJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.37, ALogP 2.63, HBA 3, HBD 1, PSA 51.1, QED 0.81
Compound (SMILES): COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: GQKARFNRWGAMTR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 470.96, ALogP 3.77, HBA 6, HBD 2, PSA 86.9, QED 0.51
Compound (SMILES): Cl.O=C(NCC(c1ccc(F)cc1)N1CCOCC1)c1ccc(Br)o1
InChIKey: YSFCHIAXCGEKEF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.24, ALogP 2.98, HBA 4, HBD 1, PSA 54.71, QED 0.84
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc(F)cc2)CC1.Cl
InChIKey: KJVSMSZEPBUUQG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.46, ALogP 3.82, HBA 4, HBD 0, PSA 24.94, QED 0.67
Compound (SMILES): O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1C[C@H]2C[C@H]3C[C@@H](C2)C[C@H]1C3
InChIKey: CDVWIDRJWYHNOE-NAMSHAPFSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67539 nM (pChEMBL 4.170000076293945)
Descriptors: MW 404.87, ALogP 4.7, HBA 4, HBD 0, PSA 55.57, QED 0.74
Compound (SMILES): C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccccc1
InChIKey: OZJNKDSTJLXAQD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 367.41, ALogP 3.53, HBA 6, HBD 0, PSA 65.6, QED 0.46
Compound (SMILES): COCCn1c(=O)[nH]c(=O)c2cc(C(=O)c3cc(Cl)ccc3O)cnc21
InChIKey: CXPJMSNEIJNISY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.77, ALogP 1.32, HBA 7, HBD 2, PSA 114.28, QED 0.65
Compound (SMILES): Nc1nn(S(=O)(=O)c2cccc3nsnc23)cc1-c1ccc(Br)cc1
InChIKey: PXAYXBXKTRFUTI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 436.32, ALogP 3.14, HBA 8, HBD 1, PSA 103.76, QED 0.53
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)Nc2ccc3c(c2)OCO3)c(C)n1C
InChIKey: RYEIRBYZHNXPLA-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 344.37, ALogP 2.8, HBA 6, HBD 1, PSA 78.79, QED 0.86
Compound (SMILES): COc1ccc(NC(=NC(C)=O)Nc2nc(C)cc(C)n2)cc1OC
InChIKey: XYJUFVCERONGDQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 343.39, ALogP 2.54, HBA 5, HBD 2, PSA 97.73, QED 0.65
Compound (SMILES): CSC(=Nc1ccc(Br)cc1F)NS(=O)(=O)c1cccs1
InChIKey: JJTHFOQZYMDMGA-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors of Hsp90. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434938]
Measurement: EC50 = 18606 nM (pChEMBL 4.730000019073486)
Descriptors: MW 409.33, ALogP 3.98, HBA 5, HBD 1, PSA 58.53, QED 0.62
Compound (SMILES): CCNS(=O)(=O)c1c(C)cc(N2CCCC2=O)cc1C
InChIKey: PDRRTMPRWCTWAL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.39, ALogP 1.73, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OC(C(=O)Nc3cc(C)cc(C)c3)c3ccccc3)c2)cc1
InChIKey: FLJQLYIKJDKYRI-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 558.66, ALogP 5.67, HBA 6, HBD 1, PSA 102.01, QED 0.27
Compound (SMILES): Cc1ccc(SCc2cc(O)nc(Nc3nc(C)c4cccc(C)c4n3)n2)cc1
InChIKey: UQPCRSYSSHTFIA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 403.51, ALogP 5.09, HBA 7, HBD 2, PSA 83.82, QED 0.45
Compound (SMILES): O=S(=O)(c1ccc(Cl)s1)N1CCN(Cc2ccccc2)CC1
InChIKey: JYAJYOQYMZSBBM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.9, ALogP 2.91, HBA 4, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): CCOc1ccc(CCNC(=O)CN2CCN(Cc3ccc(F)cc3)C2=O)cc1OCC
InChIKey: YDNFKPMSUODLQZ-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 443.52, ALogP 3.22, HBA 4, HBD 1, PSA 71.11, QED 0.58
Compound (SMILES): C=CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIKey: TVXCYCZQNDUUJC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.8, ALogP 1.7, HBA 7, HBD 0, PSA 71.05, QED 0.65
Compound (SMILES): O=C(c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCC2(CC1)OCCO2
InChIKey: JXQKGXOGDLTSGE-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 431.45, ALogP 4.13, HBA 7, HBD 0, PSA 90.83, QED 0.48
Compound (SMILES): O=C(COC(=O)c1ccccc1NC(=O)C1CC1)c1ccc2c(c1)OCCO2
InChIKey: TZPUCPXZGWXHQC-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 381.38, ALogP 2.85, HBA 6, HBD 1, PSA 90.93, QED 0.61