lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)c1ccc(CNc2nc3ccccc3n2CCN2CCOCC2)cc1
InChIKey: BFGFNKJQXUMVDP-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_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 59656 nM (pChEMBL 4.21999979019165)
Descriptors: MW 407.56, ALogP 3.83, HBA 6, HBD 1, PSA 45.56, QED 0.58
Compound (SMILES): Cc1ccc(-n2c(C)cc(-c3csc(N)n3)c2C)cc1.Cl
InChIKey: NTGZYSLHDRIZGS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 283.4, ALogP 4.11, HBA 4, HBD 1, PSA 43.84, QED 0.77
Compound (SMILES): Cc1cc(C(=O)CSc2ccccc2)cc(C)c1O
InChIKey: KBJLPKYOMLJEHI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 272.37, ALogP 3.98, HBA 3, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): COCc1cc(C)nc(SCC[N+](C)(C)CC(=O)Nc2ccccc2)c1C#N.[Cl-]
InChIKey: DLJRBWFEFFVMTK-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  12400 nM (pChEMBL 4.9070000648498535)
Descriptors: MW 399.54, ALogP 3.22, HBA 5, HBD 1, PSA 75.01, QED 0.52
Compound (SMILES): O=C(C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: YBIDQHLOERETCP-MNNSJKJDSA-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 550.68, ALogP 4.48, HBA 8, HBD 1, PSA 80.7, QED 0.39
Compound (SMILES): O=C(NC1=NCCS1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: QZWXNEFXTOSHFR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.91, ALogP 2.35, HBA 5, HBD 1, PSA 78.84, QED 0.86
Compound (SMILES): CN(C(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C1CCS(=O)(=O)C1
InChIKey: GDPODPKDWOVPHW-UHFFFAOYSA-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 454.58, ALogP 2.94, HBA 7, HBD 0, PSA 93.12, QED 0.53
Compound (SMILES): O=C(CN1C(=O)CC(c2ccco2)Sc2ccccc21)Nc1ccccc1F
InChIKey: GOLIVJCASUVNAR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.44, ALogP 4.63, HBA 4, HBD 1, PSA 62.55, QED 0.7
Compound (SMILES): Cc1ccccc1OCC(=O)N(Cc1nc(-c2ccccc2)no1)C(C)C
InChIKey: GQGVQEKOXWVUDI-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  5630 nM (pChEMBL 5.249000072479248)
Descriptors: MW 365.43, ALogP 3.86, HBA 5, HBD 0, PSA 68.46, QED 0.64
Compound (SMILES): Cc1ccc2c(c1)C(C)(C)[C@]1(C)NC(=O)CCN21
InChIKey: JELKXMQISFGPPJ-OAHLLOKOSA-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 244.34, ALogP 2.33, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): COc1ccc2occ(C(=O)c3ccc(N)cc3)c2c1
InChIKey: KQPULNJLZBFNAQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 267.28, ALogP 3.25, HBA 4, HBD 1, PSA 65.46, QED 0.58
Compound (SMILES): Nc1c2cnnc-2ncn1Nc1ccc(Cl)cc1Cl
InChIKey: VKIQLRLSSYMLJD-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 295.13, ALogP 2.54, HBA 6, HBD 2, PSA 81.65, QED 0.76
Compound (SMILES): Nc1c(C(=O)Nc2ccccc2)sc2nc3c(c(-c4ccco4)c12)CCC3
InChIKey: NPSHXDKPAMHITL-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 375.45, ALogP 4.88, HBA 5, HBD 2, PSA 81.15, QED 0.53
Compound (SMILES): CSCCCNC(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1
InChIKey: FRTPLUNTPKUTSJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92463 nM (pChEMBL 4.033999919891357)
Descriptors: MW 412.6, ALogP 4.26, HBA 4, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): Cc1cccc(OCc2n[nH]c(-c3ccccn3)n2)c1
InChIKey: ZCCSGTWGSOGXKQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 2.75, HBA 4, HBD 1, PSA 63.69, QED 0.79
Compound (SMILES): COC(=O)c1cnc(SCC(=O)c2ccccc2)n1C
InChIKey: WQRTYYKGIHLHCR-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 290.34, ALogP 2.18, HBA 6, HBD 0, PSA 61.19, QED 0.48
Compound (SMILES): Cc1c(O)cc2n(c1=O)-c1ccc(Cl)cc1C2(C)C
InChIKey: IYGPTHODBQXSGP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 275.74, ALogP 3.14, HBA 3, HBD 1, PSA 42.23, QED 0.8
Compound (SMILES): CCN(C(=O)c1coc(=O)c2ccccc12)c1cc(OC)ccc1OC
InChIKey: CCSNLENCXFCDNV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 353.37, ALogP 3.48, HBA 5, HBD 0, PSA 68.98, QED 0.7
Compound (SMILES): CCc1nc2cc3sc(CC)nc3cc2s1
InChIKey: QCLWSMWNICTVEL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 248.38, ALogP 4.03, HBA 4, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): CN=C(S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIKey: GVEBXRKSNRADFP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 313.45, ALogP 4.6, HBA 3, HBD 2, PSA 37.28, QED 0.41
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIKey: ZTYLSXLXWOFNCZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 459.46, ALogP 5.67, HBA 7, HBD 2, PSA 135.61, QED 0.38
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3nc4cc(C)ccc4o3)c(O)c2)cc(OC)c1OC
InChIKey: JIECBCGSINDONV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 434.45, ALogP 4.79, HBA 7, HBD 2, PSA 103.05, QED 0.45
Compound (SMILES): Cn1cc(S(=O)(=O)CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc21
InChIKey: ZVBJYXPTPHMLDX-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 372.4, ALogP 2.32, HBA 6, HBD 1, PSA 86.63, QED 0.76
Compound (SMILES): O=C(COC(=O)Cc1ccc(F)cc1)NCc1ccco1
InChIKey: IDZMWQSHZHVQSX-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 291.28, ALogP 1.82, HBA 4, HBD 1, PSA 68.54, QED 0.82
Compound (SMILES): COc1ccc(CN2C(=O)NC(=O)/C(=C/c3ccc[nH]3)C2=O)cc1
InChIKey: RRLHRKUMLPTXEJ-ZROIWOOFSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 325.32, ALogP 1.69, HBA 4, HBD 2, PSA 91.5, QED 0.66
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)c1
InChIKey: BAZRAAMGZKIEJC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.44, ALogP 3.64, HBA 5, HBD 1, PSA 63.69, QED 0.75
Compound (SMILES): CN(C)c1ccc(C(=O)n2nnc3ccccc32)cc1
InChIKey: KDBJYASZCNEBLA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 2.19, HBA 5, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): Cc1cccc(C(=O)N(Cc2nc(O)c3ccccc3n2)C2CCCCC2)c1
InChIKey: PRKQBVQZSNFNAS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 375.47, ALogP 4.62, HBA 4, HBD 1, PSA 66.32, QED 0.72
Compound (SMILES): COc1ccc(CNc2cccc3[nH]c(C(F)(F)F)nc23)cc1OC.Cl
InChIKey: RJSHKXQNKRCFHJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.33, ALogP 4.21, HBA 4, HBD 2, PSA 59.17, QED 0.72
Compound (SMILES): CCOc1ccc(-c2nnc(-c3cccnc3)o2)cc1OCC
InChIKey: BGTTXWSJWWRXRY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.34, ALogP 3.6, HBA 6, HBD 0, PSA 70.27, QED 0.69
Compound (SMILES): O=C(Nc1cc(N2CCOCC2)ncn1)c1ccc(F)cc1
InChIKey: TXVGFVZTROUDRA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P21860
Assay: Inhibition of recombinant human GST-tagged EGFR L858R mutant cytoplasmic domain expressed in baculovirus expression system using FAM-labeled peptide as substrate after 10 mins by mobility shift assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 302.31, ALogP 1.7, HBA 5, HBD 1, PSA 67.35, QED 0.93
Compound (SMILES): Cc1ccc(NC2=C(NCCO)C(=O)c3ccccc3C2=O)cc1
InChIKey: YJLAKYOPKSHMMJ-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 322.36, ALogP 2.28, HBA 5, HBD 3, PSA 78.43, QED 0.79
Compound (SMILES): CCOC(=O)c1cc(-c2cc3ccccc3o2)[nH]n1
InChIKey: MPEVEPPFAFWDRC-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 256.26, ALogP 3, HBA 4, HBD 1, PSA 68.12, QED 0.73
Compound (SMILES): N#CC1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)C1c1ccccc1
InChIKey: GMOZPIWJNXJPFA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 341.41, ALogP 3.99, HBA 4, HBD 1, PSA 70.12, QED 0.9
Compound (SMILES): CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)c2ccccc12.[Na+]
InChIKey: DCRZBNJZTDGQSN-UHFFFAOYSA-M
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  46200 nM (pChEMBL 4.335000038146973)
Descriptors: MW 355.42, ALogP 4.57, HBA 5, HBD 1, PSA 82.33, QED 0.55
Compound (SMILES): Cc1ccc(CNC(=O)CN2CCCC(C)C2)cc1
InChIKey: KOSXHIGJDNZQNK-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 260.38, ALogP 2.34, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): COc1ccc(N/C=C(\C#N)c2ccc(OCCCF)cc2)cc1
InChIKey: UFJCBCJXXDKKDB-JQIJEIRASA-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 326.37, ALogP 4.41, HBA 4, HBD 1, PSA 54.28, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1
InChIKey: QELJUVYWWJBVSV-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 77.73 nM (pChEMBL 7.110000133514404)
Descriptors: MW 397.5, ALogP 3.01, HBA 3, HBD 1, PSA 73.48, QED 0.74
Compound (SMILES): O=C1NCC(CN(c2ccccc2)c2ccccc2)O1
InChIKey: SOFIFLFJWXPHMN-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 268.32, ALogP 2.93, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): CC(C)C(=O)Nc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: OXBLIIWNBNSVTH-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 369.42, ALogP 2.47, HBA 4, HBD 1, PSA 82.86, QED 0.9
Compound (SMILES): COc1ccccc1-c1nc(C#N)c(N2CCC(C(N)=O)CC2)o1
InChIKey: PHZMLRPCLYFJLD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.36, ALogP 1.92, HBA 6, HBD 1, PSA 105.38, QED 0.92
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccco2)nc1C
InChIKey: PAXNAYMOZRVTLG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 280.31, ALogP 2.47, HBA 6, HBD 1, PSA 81.43, QED 0.87
Compound (SMILES): Cc1cccc(NC(=O)c2ccc3ccccc3n2)c1C
InChIKey: IBFFDAXZKQDQLD-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 276.34, ALogP 4.1, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): Cc1csc(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)n1
InChIKey: DJPXUMSFTXGZJA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.55, ALogP 4.67, HBA 6, HBD 1, PSA 59.81, QED 0.65
Compound (SMILES): Cc1ccn2c(C(=O)NN=C3CCCCCCC3)c(C)nc2c1
InChIKey: URBJLDIMYRVKRB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.42, ALogP 3.78, HBA 4, HBD 1, PSA 58.76, QED 0.86
Compound (SMILES): COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)C2CC2)c1
InChIKey: IHCHGRYZJVJEKL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.37, ALogP 4.04, HBA 4, HBD 2, PSA 80.57, QED 0.73
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(Nc2ccc(F)cc2)n1
InChIKey: MEARYNKFCPCZQJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 410.5, ALogP 5.71, HBA 6, HBD 2, PSA 66.91, QED 0.44
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cccc(Cn2cccn2)c1
InChIKey: XUHDVWLWBRKMMN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 410.84, ALogP 4.94, HBA 5, HBD 1, PSA 72.95, QED 0.51
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)n(-c2ccccc2C(=O)O)n1
InChIKey: UGYPKDYYVUSSPB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.29, ALogP 2.94, HBA 4, HBD 2, PSA 92.42, QED 0.77
Compound (SMILES): COCCCN=C(S)Nc1ccc(C)cc1[N+](=O)[O-]
InChIKey: NFIIGTCZCFTKLB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 283.35, ALogP 2.64, HBA 4, HBD 2, PSA 76.76, QED 0.21
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc(C(=O)c3ccccc3)cc2)c(O)c1
InChIKey: MQLXTBCPKRADEF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.4, ALogP 3.95, HBA 4, HBD 2, PSA 75.63, QED 0.51
Compound (SMILES): COc1ccccc1NC(=O)CN1CC(=O)Nc2ccccc21
InChIKey: NXBHSJNRHDGCAR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.34, ALogP 2.09, HBA 4, HBD 2, PSA 70.67, QED 0.91
Compound (SMILES): Cc1cc(=O)oc2c(C(=O)c3ccccc3)c(OCC(N)=O)ccc12
InChIKey: NCUYYXGIDHZMOU-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 337.33, ALogP 2.2, HBA 5, HBD 1, PSA 99.6, QED 0.57
Compound (SMILES): Cc1ccc(-c2onc3ccc(C(=O)O)cc23)cc1
InChIKey: HLSBMOWPXCBDEU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67595 nM (pChEMBL 4.170000076293945)
Descriptors: MW 253.26, ALogP 3.5, HBA 3, HBD 1, PSA 63.33, QED 0.76
Compound (SMILES): O=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)C1=COCCO1
InChIKey: WIHPMDCBSQJTKT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 354.39, ALogP 3.5, HBA 6, HBD 2, PSA 80.68, QED 0.7
Compound (SMILES): O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: BBVMHFWMIQTCPJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.26, ALogP 3.79, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): CCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1
InChIKey: XHNFURAQPBTAFS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 251.29, ALogP 2.73, HBA 3, HBD 0, PSA 37.38, QED 0.57
Compound (SMILES): Sc1nnc(COc2ccccc2)n1-c1ccccc1
InChIKey: CQOIKLYYYATDDP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 283.36, ALogP 3.14, HBA 5, HBD 1, PSA 39.94, QED 0.75
Compound (SMILES): O=C1OC2(CCCC2)OC(=O)C1=Cc1c[nH]c2ccccc12
InChIKey: MJWHROGCWPIPKO-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 297.31, ALogP 2.92, HBA 4, HBD 1, PSA 68.39, QED 0.5
Compound (SMILES): Cc1cccn2cc(-c3ccc(Cl)cc3)nc12
InChIKey: AMPHJRFSHYVSDJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 242.71, ALogP 3.96, HBA 2, HBD 0, PSA 17.3, QED 0.63
Compound (SMILES): COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)c1
InChIKey: GSECPALZUCMNEI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 439.54, ALogP 2.96, HBA 5, HBD 1, PSA 88.6, QED 0.64
Compound (SMILES): O=C(COC(=O)c1cccc(O)c1)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIKey: RAVRNDTXASQHMF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.83, ALogP 4.07, HBA 5, HBD 2, PSA 92.7, QED 0.47
Compound (SMILES): c1ccc(N2CCN(c3ccccc3)C2c2cccs2)cc1
InChIKey: FBFBAPSLPYJLAV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.43, ALogP 4.77, HBA 3, HBD 0, PSA 6.48, QED 0.69
Compound (SMILES): COc1cc(NC(=O)CSCC(=O)Nc2cccc(C(F)(F)F)c2)c(Cl)cc1Cl
InChIKey: VKYLZJJPXUBUFY-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 467.3, ALogP 5.33, HBA 4, HBD 2, PSA 67.43, QED 0.58
Compound (SMILES): O=C(Nc1nnc(/C=C/c2ccccc2)s1)c1ccco1
InChIKey: VHKZQKMURKDWFP-CMDGGOBGSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 297.34, ALogP 3.55, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): COc1ccc(C(c2c(O)n(C)c(SC)nc2=O)c2c(O)n(C)c(SC)nc2=O)cc1O
InChIKey: HQQYDMKVGPCJAJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 478.55, ALogP 1.62, HBA 12, HBD 3, PSA 139.7, QED 0.35
Compound (SMILES): Oc1cccc(-c2nc3c4c(ncn3n2)-c2ccccc2CC42CCCC2)c1
InChIKey: XRCDDSUZCPRAKR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.44, ALogP 4.53, HBA 5, HBD 1, PSA 63.31, QED 0.54
Compound (SMILES): CCN(CC1COc2ccccc2O1)C(S)=NC1CC2CCC1C2
InChIKey: NKETVSNWDVDZFI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.5, ALogP 3.62, HBA 3, HBD 1, PSA 34.06, QED 0.51
Compound (SMILES): CC(C)C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: HMHGFTOPMRZCNK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.45, ALogP 2.33, HBA 3, HBD 0, PSA 57.69, QED 0.86
Compound (SMILES): CCCCCCN/C(CC)=C1\C(=O)NC(=O)N(CCCC)C1=O
InChIKey: SLJNBNAPCRMZGX-BUHFOSPRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.44, ALogP 2.7, HBA 4, HBD 2, PSA 78.51, QED 0.37
Compound (SMILES): COC(=O)c1ccccc1N1C(=O)[C@@H]2C(c3ccc(Br)cc3)=NO[C@@H]2C1=O
InChIKey: IRDPHMCVNASMCQ-ZBFHGGJFSA-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 429.23, ALogP 2.53, HBA 6, HBD 0, PSA 85.27, QED 0.55
Compound (SMILES): OC1O[C@H](c2ccc3c(c2)OCO3)[C@H]2CO[C@H](c3ccc4c(c3)OCO4)[C@@H]12
InChIKey: AWLJZFUREZNLGG-TWBLDSMASA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.36, ALogP 2.54, HBA 7, HBD 1, PSA 75.61, QED 0.87
Compound (SMILES): COc1cc(NC(=O)Nc2cccc3cccnc23)cc(OC)c1OC
InChIKey: SADRTCHECJCCII-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 353.38, ALogP 3.9, HBA 5, HBD 2, PSA 81.71, QED 0.73
Compound (SMILES): O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)N1CCOCC1
InChIKey: YHMHRHCKHYQBGN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.79, ALogP 2.57, HBA 5, HBD 0, PSA 68.46, QED 0.84
Compound (SMILES): COc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C(C)C)cc2)cc1
InChIKey: UGPJEPPOBCBMFA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.49, ALogP 2.24, HBA 5, HBD 4, PSA 108.56, QED 0.44
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccc(C)s2)NC1=S
InChIKey: WUXDGPZEFQXYAM-YFHOEESVSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 266.39, ALogP 2.52, HBA 3, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): COc1ccccc1C(=O)NNC(=O)c1cccc(O)c1
InChIKey: NVWFCYNTTADBIY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 286.29, ALogP 1.48, HBA 4, HBD 3, PSA 87.66, QED 0.75
Compound (SMILES): Cc1cccc(C)c1NC(=O)NC1CC2CCC(C1)N2Cc1cccs1
InChIKey: QBTGOPARCIIRAR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.53, ALogP 4.68, HBA 3, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): CCc1ccc(CNCCSc2nnnn2C)cc1.Cl
InChIKey: ZJOAOZOCMWVMOL-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 277.4, ALogP 1.65, HBA 6, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): O=C(COC(=O)C1CC(=O)N(Cc2ccco2)C1)c1ccc(OC(=O)c2ccco2)cc1
InChIKey: DOOUQJWJCXODNY-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 22927.3 nM (pChEMBL 4.639999866485596)
Descriptors: MW 437.4, ALogP 2.87, HBA 8, HBD 0, PSA 116.26, QED 0.3
Compound (SMILES): COc1ccccc1C(=O)N1CCN(c2ccccn2)CC1
InChIKey: GURMGIOPAOSVHN-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 297.36, ALogP 2.05, HBA 4, HBD 0, PSA 45.67, QED 0.87
Compound (SMILES): COc1ccc(CNn2c(-c3cccs3)nc3ccccc3c2=O)cc1OC
InChIKey: ZPUVWHXKMAIJOS-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 393.47, ALogP 3.89, HBA 7, HBD 1, PSA 65.38, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(CC(=O)n2nc(C)cc2C)c2ccccc2)cc1
InChIKey: RAJHUJATIPKYTD-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 397.5, ALogP 3.56, HBA 5, HBD 1, PSA 81.06, QED 0.69
Compound (SMILES): COc1ccc(C)cc1NC(=O)C(OC(=O)CNC(=O)c1cccc(F)c1)c1ccccc1
InChIKey: KRKFOUHWXQXMBP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.47, ALogP 3.8, HBA 5, HBD 2, PSA 93.73, QED 0.51
Compound (SMILES): Cc1cc(-c2csc(N)n2)c(C)n1CCc1ccccc1.Cl
InChIKey: RVAKDOUDSQFJND-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 297.43, ALogP 4.05, HBA 4, HBD 1, PSA 43.84, QED 0.79
Compound (SMILES): COc1cccc(/C=C2\CCC(C3CCCC3)C2=O)c1
InChIKey: LOQJHLIKTDUEOZ-RVDMUPIBSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 270.37, ALogP 4.25, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): C/C(Cl)=C/CSc1nnc2n(N)c(=O)c3ccccc3n12
InChIKey: YQXAMWKJCUVOPF-VURMDHGXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 321.79, ALogP 1.99, HBA 7, HBD 1, PSA 78.21, QED 0.59