lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCN=C(S)Nc1cc([N+](=O)[O-])ccc1C
InChIKey: RANWSHRFPOVPDT-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 267.35, ALogP 3.4, HBA 3, HBD 2, PSA 67.53, QED 0.21
Compound (SMILES): CN(C)c1ccc(-c2nn3c(C4CCCCC4)nnc3s2)cc1
InChIKey: JXORJWOWSGPADJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 327.46, ALogP 3.97, HBA 6, HBD 0, PSA 46.32, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(Cc2nc3ccccc3[nH]2)cc1
InChIKey: UNILMJWZGCRMGE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 265.32, ALogP 3.11, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): Cc1nc2c(cc1C(=O)/C=C/c1ccccc1)CCCC2
InChIKey: RNYVSAQJXGHDNK-VAWYXSNFSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 277.37, ALogP 4.16, HBA 2, HBD 0, PSA 29.96, QED 0.62
Compound (SMILES): CCC(C)NC(=O)c1c(C)cc(=O)oc1C
InChIKey: VZHHYGXINJMZHB-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 223.27, ALogP 1.78, HBA 3, HBD 1, PSA 59.31, QED 0.85
Compound (SMILES): O=C(C1CC(c2ccccc2O)=NO1)N1CCCCC1
InChIKey: FARORCXNRQIVPO-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 274.32, ALogP 1.9, HBA 4, HBD 1, PSA 62.13, QED 0.9
Compound (SMILES): O=C(Nc1cccnc1)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1
InChIKey: ATSLAIXJFQIJLO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.46, ALogP 5.61, HBA 4, HBD 1, PSA 67.77, QED 0.42
Compound (SMILES): COC(=O)C1(C)C=C2C(=C(c3ccccc3)C(=O)C2C)CN1
InChIKey: GVWDKKAWYUMJQA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 297.35, ALogP 2.12, HBA 4, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): CC(=O)Nc1ccc(-c2nc3c(C)cccc3[nH]2)cc1
InChIKey: RIBKETWOOPIARR-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 265.32, ALogP 3.5, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): O=C(NN=C(S)Nc1ccc(Cl)c(Cl)c1)c1cccc([N+](=O)[O-])c1
InChIKey: UTYPGZJXWZXMAA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 385.23, ALogP 3.94, HBA 4, HBD 3, PSA 96.63, QED 0.24
Compound (SMILES): CCn1c(=O)c(C(=O)NNC(=O)c2ccccc2)c(O)c2ccccc21
InChIKey: BLTDFUJGRDWESQ-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 351.36, ALogP 1.8, HBA 5, HBD 3, PSA 100.43, QED 0.63
Compound (SMILES): COC(=O)c1sc(NC(=O)C2CCCCC2C(=O)O)c(C(=O)OC)c1C
InChIKey: ROLOYSNNTGVZAV-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.42, ALogP 2.46, HBA 7, HBD 2, PSA 119, QED 0.75
Compound (SMILES): C=CCSc1nnc(C)c(/C=C/Nc2ccc(Cl)cc2)n1
InChIKey: XPIJVHKDHPOMEO-CMDGGOBGSA-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 318.83, ALogP 4.19, HBA 5, HBD 1, PSA 50.7, QED 0.64
Compound (SMILES): O=C(Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1F
InChIKey: ZKPZJEDZVGASOU-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 336.32, ALogP 4.65, HBA 3, HBD 1, PSA 72.24, QED 0.56
Compound (SMILES): Cc1ccc2nc(S)cc(C)c2c1
InChIKey: QJOREMQVRSZILB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 189.28, ALogP 3.14, HBA 2, HBD 1, PSA 12.89, QED 0.63
Compound (SMILES): Clc1ccc(-c2cn3ccccc3n2)cc1
InChIKey: NGGHEECJTVTTSO-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 228.68, ALogP 3.65, HBA 2, HBD 0, PSA 17.3, QED 0.62
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1
InChIKey: JGBMQPYHHSUWEY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.47, ALogP 2.58, HBA 6, HBD 1, PSA 105.92, QED 0.55
Compound (SMILES): CN(C)c1cccc(C(=O)OCC(=O)N2CCc3ccccc3C2)c1
InChIKey: JULAQFLAXHHGOR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 338.41, ALogP 2.49, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): Cc1oc(-c2ccccc2)cc1C(=O)Nc1ccc(N(C)C)cc1
InChIKey: GKMUUHYWBISGJY-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 320.39, ALogP 4.57, HBA 3, HBD 1, PSA 45.48, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Oc2cccc3ccccc23)cc1)c1ccco1
InChIKey: FLNOUSWYPHZPIM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.36, ALogP 5.48, HBA 3, HBD 1, PSA 51.47, QED 0.54
Compound (SMILES): CC(C)Cc1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIKey: INOFJOJNRTYYRB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.4, ALogP 2.45, HBA 7, HBD 1, PSA 115.09, QED 0.64
Compound (SMILES): C=C1C(=O)C=C2CN(C(=O)c3ccccc3)[C@@](Cc3ccc(OC)cc3)(C(=O)OC)[C@@H]12
InChIKey: RGTWFRXCPCACFQ-WIOPSUGQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 417.46, ALogP 2.99, HBA 5, HBD 0, PSA 72.91, QED 0.55
Compound (SMILES): Cc1nnsc1C(=O)NC1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1
InChIKey: SPWXNXCGWJWGSB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 395.53, ALogP 4.14, HBA 6, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): CCOc1cccc(OCCOc2ccc(C(=O)c3ccccc3)cc2)c1
InChIKey: FBHIVHNFNSLKBD-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69511 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 362.43, ALogP 4.77, HBA 4, HBD 0, PSA 44.76, QED 0.41
Compound (SMILES): CCOc1ccc(C(=O)OCc2nnc(-c3cccs3)o2)cc1OC
InChIKey: DBJWCDNFJHSNAE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.39, ALogP 3.56, HBA 8, HBD 0, PSA 83.68, QED 0.6
Compound (SMILES): Cc1cccc(NC(=O)c2c(NC(=O)C(F)(F)F)sc3c2CCCCC3)c1
InChIKey: QMAWPGFEWKONED-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.43, ALogP 5.08, HBA 3, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): Sc1n[nH]c(C2CCCCC2)n1
InChIKey: WVVOQISRKUBCIG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 183.28, ALogP 2.14, HBA 3, HBD 2, PSA 41.57, QED 0.65
Compound (SMILES): CCN1C=C(Cc2ccc(F)cc2)C2=C(C1)C(c1ccc(F)cc1)C(C#N)=C(N)O2
InChIKey: AOLKSWIWMBTVJF-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 405.45, ALogP 4.49, HBA 4, HBD 1, PSA 62.28, QED 0.81
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2C)SC(C)C3)cc1
InChIKey: QXQLCSXVBMGGPK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.53, ALogP 2.72, HBA 8, HBD 1, PSA 90.29, QED 0.44
Compound (SMILES): Cc1ccc(NC(=S)NC(=O)c2ccc(F)cc2)cc1S(=O)(=O)Nc1ccccc1Cl
InChIKey: HQPUGRYKEOIIOE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 477.97, ALogP 4.72, HBA 4, HBD 3, PSA 87.3, QED 0.46
Compound (SMILES): CCOC(=O)c1c(C)nc2sc3c(O)ncnc3c2c1-c1ccc(OC)cc1
InChIKey: NXOIEHYBDRFTHX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.44, ALogP 4.11, HBA 8, HBD 1, PSA 94.43, QED 0.52
Compound (SMILES): CCOC(=O)c1cc(-c2ccc3c(c2)OCCO3)n[nH]1
InChIKey: WHAZOCVUOXOSMP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 274.28, ALogP 2.02, HBA 5, HBD 1, PSA 73.44, QED 0.87
Compound (SMILES): COc1ccc(N2CCc3c(C)nc4c(OC)cc(OC)cc4c32)c(OC)c1
InChIKey: MSELVEFUVDXEPF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2 mutant JAK2V617F: dose response cell-based high throughput screening assay for inhibitors of parental Ba/F3 cell viability. (Class of assay: confirmatory) [Related pubchem assays: 1446 (Primary screen.), 1486 (Counterscreen in triplicate.), 1691 (Dose response.)]
Measurement: IC50 = 8322 nM (pChEMBL 5.079999923706055)
Descriptors: MW 380.44, ALogP 4.27, HBA 6, HBD 0, PSA 53.05, QED 0.66
Compound (SMILES): CC(=O)Oc1cc2c(C(=O)NCCCN3CCOCC3)c(C)oc2c2ccccc12
InChIKey: TUUKCILMEFDYSV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.47, ALogP 3.27, HBA 6, HBD 1, PSA 81.01, QED 0.38
Compound (SMILES): CC1(O)c2ccccc2C(=O)N1CCc1ccccc1F
InChIKey: LBGHHWFZSGXJGL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 285.32, ALogP 2.69, HBA 2, HBD 1, PSA 40.54, QED 0.94
Compound (SMILES): C=CCc1c(C)nc(SCc2nc(O)c3ccccc3n2)nc1O
InChIKey: YBAOBIASXRKCPH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.41, ALogP 3.16, HBA 7, HBD 2, PSA 92.02, QED 0.42
Compound (SMILES): O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@H]1OC(CO)C(O)C(O)C1O
InChIKey: IOUVKUPGCMBWBT-DFJPGDIZSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 436.41, ALogP -0.2, HBA 10, HBD 7, PSA 177.14, QED 0.29
Compound (SMILES): COC(=O)c1c(-c2cccs2)csc1NC(=O)COc1ccccc1
InChIKey: VMTCOBPVSPBICD-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 373.46, ALogP 4.28, HBA 6, HBD 1, PSA 64.63, QED 0.66
Compound (SMILES): Cc1[nH]c2ccccc2c1C1=NN=C(Nc2ccc(F)cc2)SC1
InChIKey: BZFDNEJCXXAXHN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 338.41, ALogP 4.53, HBA 4, HBD 2, PSA 52.54, QED 0.72
Compound (SMILES): COc1ccc2nc(NC(=O)CSc3nc(SC)ns3)sc2c1
InChIKey: LBNLWCQZGGBJEA-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 384.53, ALogP 3.61, HBA 9, HBD 1, PSA 77, QED 0.65
Compound (SMILES): COc1ccccc1CNCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: NMEOYLUNPQMPFS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 402.32, ALogP 5.03, HBA 3, HBD 2, PSA 41.49, QED 0.58
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(F)c(F)c2)ccc1F
InChIKey: AXFFTRVEQCPYTD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 434.44, ALogP 4.57, HBA 3, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): CC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3sc4ccccc4c32)cc1
InChIKey: IUKITKPVENUZDR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 473.51, ALogP 3.86, HBA 8, HBD 1, PSA 103.31, QED 0.38
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(CN3CCN(c4ccccc4)CC3)n2)cc1Cl
InChIKey: UKZJDOOPVCRGNT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.93, ALogP 3.48, HBA 7, HBD 2, PSA 83.2, QED 0.67
Compound (SMILES): Clc1ccc(CSc2cc3c(nn2)-c2ccccc2CC3)cc1
InChIKey: NQZKLELTGRLSFL-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 338.86, ALogP 5.19, HBA 3, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1)N1CCOCC1
InChIKey: IRKIHPNDZGZDBJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.73, ALogP 4.97, HBA 4, HBD 0, PSA 47.36, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2cc(O)[nH]n2)CC1
InChIKey: GDIWLPPICBFKJS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 267.33, ALogP 2.23, HBA 4, HBD 2, PSA 78.45, QED 0.82
Compound (SMILES): NC(=O)c1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1
InChIKey: LGCIFOOQZRHNIN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 356.39, ALogP 3.84, HBA 5, HBD 3, PSA 101.13, QED 0.52
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: RJJVFCLRUMMJCK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 290.71, ALogP 3.18, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C(C)Sc3ccc(Cl)cc3)cc2)c(C)c1
InChIKey: HLDFWPIEUAKEQL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 475.04, ALogP 5.88, HBA 4, HBD 2, PSA 75.27, QED 0.42
Compound (SMILES): Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4nc(C(F)F)cc4C)C3SC2)s1
InChIKey: ZSZSAKWJVDKMID-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 516.58, ALogP 1.82, HBA 10, HBD 2, PSA 130.31, QED 0.4
Compound (SMILES): CCN(CC)CCCn1c(-c2ccccc2)nc2c(NCCOC)nc(C)nc21
InChIKey: IYJSBCMFFLQHDG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.54, ALogP 3.59, HBA 7, HBD 1, PSA 68.1, QED 0.5
Compound (SMILES): C=CCNC(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: VAQPCGRBAOARIN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 265.31, ALogP 2.83, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): COC(=O)c1c(C)c2c(C)cc3ccccn3c-2c1C(=O)OC
InChIKey: SQDDRYSFAXVCTQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.34, ALogP 3.23, HBA 5, HBD 0, PSA 57.01, QED 0.68
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CCCCCn3c(=S)[nH]c4ccc(N5CCOCC5)cc4c3=O)CC2)c1
InChIKey: YRUFCRMSWYXDDA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 549.74, ALogP 4.42, HBA 7, HBD 1, PSA 73.81, QED 0.33
Compound (SMILES): Cc1cccc(-c2noc(CN(C(=O)c3c(-c4ccccc4Cl)noc3C)C(C)C)n2)c1
InChIKey: TVQJCNVRHJCBHJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.93, ALogP 5.71, HBA 6, HBD 0, PSA 85.26, QED 0.37
Compound (SMILES): CC(C)(C)C(=O)/C(=C/c1ccc(Cl)cc1)n1cncn1
InChIKey: LACMLEGEQFCFAZ-JYRVWZFOSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 289.77, ALogP 3.54, HBA 4, HBD 0, PSA 47.78, QED 0.81
Compound (SMILES): O=C(Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O)c1c(F)cccc1F
InChIKey: ABEPSMMNLLNCIJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 465.46, ALogP 3.63, HBA 9, HBD 1, PSA 111.39, QED 0.32
Compound (SMILES): COc1ccccc1Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1
InChIKey: UROYMMCAGIAILL-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 353.4, ALogP 3.89, HBA 6, HBD 2, PSA 72.48, QED 0.74
Compound (SMILES): COC(=O)c1c(NC(=O)Cc2cccs2)sc(C)c1C
InChIKey: BQUWADWFOWEFFF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.41, ALogP 3.39, HBA 5, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(Sc3nnnn3-c3ccccc3)c([N+](=O)[O-])c2)CC1
InChIKey: VTIJYEKFRSMPND-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 461.53, ALogP 1.66, HBA 10, HBD 0, PSA 127.36, QED 0.4
Compound (SMILES): CC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N\O[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1
InChIKey: DBEDSIZKWMXGQI-JPTOOQBJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 464.61, ALogP 5, HBA 7, HBD 1, PSA 81.76, QED 0.28
Compound (SMILES): CCCCn1c(/C=C/c2ccco2)nc2ccccc21
InChIKey: RDGQGMCEYQMXJG-ZHACJKMWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.34, ALogP 4.6, HBA 3, HBD 0, PSA 30.96, QED 0.68
Compound (SMILES): CCCOc1ccc(N2CC(C(=O)Nc3cccc(Cl)c3Cl)CC2=O)cc1
InChIKey: JCTZWJWHXUZEQI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 407.3, ALogP 4.77, HBA 3, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): O=C(NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1)c1ccc(F)cc1
InChIKey: NOELLPOYINIMGP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.38, ALogP 3.15, HBA 3, HBD 3, PSA 87.3, QED 0.61
Compound (SMILES): c1ccc(CC(Nc2ccccn2)c2ccccc2)cc1
InChIKey: AZHQDGPVBWDKPW-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 274.37, ALogP 4.48, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): NC(=O)C1CCN(C(=O)CCSc2ccccc2)CC1
InChIKey: CRIZKKALFPATJF-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 292.4, ALogP 1.89, HBA 3, HBD 1, PSA 63.4, QED 0.84
Compound (SMILES): COc1ccc(N)cc1.Cl
InChIKey: VQYJLACQFYZHCO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 123.15, ALogP 1.28, HBA 2, HBD 1, PSA 35.25, QED 0.57
Compound (SMILES): Cc1oc(C(=O)O)cc1COc1ccc2c(C)cc(=O)oc2c1
InChIKey: DCTRURMZCPIWII-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 314.29, ALogP 3.28, HBA 5, HBD 1, PSA 89.88, QED 0.74
Compound (SMILES): O=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1
InChIKey: HZPLMBGELTZYDE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 562.83, ALogP 3.95, HBA 7, HBD 1, PSA 106.84, QED 0.34
Compound (SMILES): CCCCCc1ccc(C(=O)CCCC)c(S)n1
InChIKey: NXHXERIVVTUBED-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 265.42, ALogP 4.48, HBA 3, HBD 1, PSA 29.96, QED 0.43
Compound (SMILES): Cc1cc(N2CCC(C)CC2)n2ncc(-c3ccccc3)c2n1
InChIKey: XGPLRSIDIREMQJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.41, ALogP 3.94, HBA 4, HBD 0, PSA 33.43, QED 0.72
Compound (SMILES): CCn1c(C)nc2cc(-c3nc4n(n3)Cc3ccccc3-4)ccc21
InChIKey: LKXRGCHIXZTUBX-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 315.38, ALogP 3.65, HBA 5, HBD 0, PSA 48.53, QED 0.5
Compound (SMILES): Cc1ccc(-n2ncc(-c3nnc(SCC(=O)NC4CCCC4)o3)c2N)cc1C
InChIKey: QLAGVUHXLMHSTI-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 412.52, ALogP 3.27, HBA 8, HBD 2, PSA 111.86, QED 0.6
Compound (SMILES): CCOC(=O)Cc1ccc(NC(=O)n2ncc3c(C)cccc32)cc1
InChIKey: WSCIGBSNHKVWNX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 337.38, ALogP 3.53, HBA 5, HBD 1, PSA 73.22, QED 0.74
Compound (SMILES): COc1cccc(-n2c(N)c(-c3nc4ccccc4[nH]3)sc2=S)c1
InChIKey: JLPABOFKPSYVDB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.46, ALogP 4.4, HBA 6, HBD 2, PSA 68.86, QED 0.54
Compound (SMILES): COc1cccc(OCC(=O)O/N=C(\N)c2ccc(OC)c(OC)c2)c1
InChIKey: PWEWOVJGQDSVIA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 360.37, ALogP 1.95, HBA 7, HBD 1, PSA 101.6, QED 0.33
Compound (SMILES): CCCS(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccccc3)CC2)C1
InChIKey: TWWNVVTVGSVCMC-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 379.53, ALogP 1.79, HBA 4, HBD 0, PSA 60.93, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(S)n2C2CCCC2)cc1
InChIKey: ICBSLLZHARYRNM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 301.46, ALogP 4.65, HBA 4, HBD 1, PSA 30.71, QED 0.82
Compound (SMILES): CCCCn1c(Oc2ccc(C(=O)OC)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: NHZZALCSHWXWAT-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 386.41, ALogP 1.81, HBA 9, HBD 0, PSA 97.35, QED 0.6
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2c(Cl)cnn2C)cc1
InChIKey: MBTJEFJSHOVZID-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 394.88, ALogP 3.16, HBA 6, HBD 2, PSA 85.25, QED 0.44
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc(-c2cccs2)n1
InChIKey: RAEBUDFWDUCFPH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 495.63, ALogP 3.54, HBA 9, HBD 1, PSA 105.9, QED 0.4
Compound (SMILES): Cc1csc(NC(=O)CSc2nnc(-c3cc(C)on3)o2)n1
InChIKey: BWNNVRAIDOENJV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.39, ALogP 2.53, HBA 9, HBD 1, PSA 106.94, QED 0.71
Compound (SMILES): CCCCOC(=O)Nc1ccc(C(=O)OC)cc1
InChIKey: JBRQTDMOXUBFID-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 251.28, ALogP 2.82, HBA 4, HBD 1, PSA 64.63, QED 0.65
Compound (SMILES): CN(C)CCCNc1cc(C(C)(C)C)nc2c(-c3ccc(Cl)cc3)cnn12
InChIKey: DRIZMJQNTPKFOD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.94, ALogP 4.71, HBA 5, HBD 1, PSA 45.46, QED 0.62
Compound (SMILES): CN(C)c1ccc(-c2cncnc2N(C)Cc2ccco2)cc1
InChIKey: FHJRWKYRXYSYAG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.39, ALogP 3.44, HBA 5, HBD 0, PSA 45.4, QED 0.72
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1
InChIKey: JAMKKHBARFOEDV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.4, ALogP 1, HBA 6, HBD 1, PSA 105.92, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)c2scc(S(=O)(=O)C(C)C)c2N)cc1
InChIKey: YXNURDHFKYKAOB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.45, ALogP 2.77, HBA 6, HBD 2, PSA 98.49, QED 0.86
Compound (SMILES): CC1(C)Cc2ccccc2C(CSc2ccccc2C(=O)O)=N1
InChIKey: FHOXRVCLHWCBCV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 325.43, ALogP 4.3, HBA 3, HBD 1, PSA 49.66, QED 0.85
Compound (SMILES): c1ccc(-c2cn(CC3CCCCC3)nn2)cc1
InChIKey: ZRGGLLSGBKISME-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 241.34, ALogP 3.53, HBA 3, HBD 0, PSA 30.71, QED 0.82