lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C)c(-c2nnc(OCC(=O)Nc3cc(C)on3)c3ccccc23)c1
InChIKey: GXCYHMJIVPJHFD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.43, ALogP 4.23, HBA 6, HBD 1, PSA 90.14, QED 0.55
Compound (SMILES): Fc1ccccc1CSc1nc2ccccc2[nH]1
InChIKey: AKMOKJMVQGLKRF-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 258.32, ALogP 3.99, HBA 2, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): CC1(C)Cc2nc3nc(SCC(=O)NCCc4ccccc4)n(-c4ccccc4)c(=O)c3cc2CO1
InChIKey: PDXJMSIZQKBCGY-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 500.62, ALogP 4.08, HBA 7, HBD 1, PSA 86.11, QED 0.3
Compound (SMILES): Cl.Nc1ccccc1Sc1nc2ccccc2[nH]1
InChIKey: QKUCHIOJLGVHCP-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 241.32, ALogP 3.3, HBA 3, HBD 2, PSA 54.7, QED 0.68
Compound (SMILES): N#CC1=C(N)OC2=C(CCc3ccccc32)C1c1ccccc1Cl
InChIKey: LTPFVDLZFHHLSK-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 334.81, ALogP 4.51, HBA 3, HBD 1, PSA 59.04, QED 0.83
Compound (SMILES): N#CCCNc1ccc(OCCC#N)cc1
InChIKey: HABBHIXUJBRQCP-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 215.26, ALogP 2.3, HBA 4, HBD 1, PSA 68.84, QED 0.74
Compound (SMILES): COc1cccc2cc(-c3cc(=O)oc4cc(C)c(O)cc34)oc12
InChIKey: CSTLCBRZGZFLDQ-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 322.32, ALogP 4.23, HBA 5, HBD 1, PSA 72.81, QED 0.56
Compound (SMILES): Cc1nc2cc(NCc3ccc(Cl)cc3)ccc2n1C
InChIKey: OECZVBJQWGUDON-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 285.78, ALogP 4.15, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): CC(C)C(=O)Nc1ccc(N2CCCC2)cc1
InChIKey: OXLUOLIRIUFVTL-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 232.33, ALogP 2.88, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C1CC(c2cccnc2)c2cc3c(cc2N1)OCO3
InChIKey: XHZXTTLZXWJYCM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 268.27, ALogP 2.28, HBA 4, HBD 1, PSA 60.45, QED 0.86
Compound (SMILES): COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NCCC(C)C)Cc2cccs2)c(O)c1
InChIKey: LLHNTMGCPULCEF-CMDGGOBGSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 444.55, ALogP 3.39, HBA 6, HBD 2, PSA 95.94, QED 0.41
Compound (SMILES): Fc1cnc(N2CCN(c3ccccc3)CC2)nc1N1CCN(c2ccccc2)CC1
InChIKey: SODCEZKWQFNCHA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.52, ALogP 3.27, HBA 6, HBD 0, PSA 38.74, QED 0.65
Compound (SMILES): CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)c1ccc(OC)cc1
InChIKey: OXBDPSMZJHMRRS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.55, ALogP 3.23, HBA 9, HBD 1, PSA 104.57, QED 0.34
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CCS(=O)(=O)c2cccc3nsnc23)c(C)c1
InChIKey: BFALPRBNGMGJNB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 432.57, ALogP 3.65, HBA 7, HBD 1, PSA 92.26, QED 0.58
Compound (SMILES): O=C(CC1CCCCC1)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)CC1
InChIKey: NLFNWEYWUMEBOV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 486.64, ALogP 4.2, HBA 6, HBD 0, PSA 96.61, QED 0.61
Compound (SMILES): Cc1ccc(C)c(NC(S)=NN=C(S)Nc2ccc(C(C)C)cc2)c1
InChIKey: IHKKRACOXUJHMD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 372.56, ALogP 5.44, HBA 2, HBD 4, PSA 48.78, QED 0.25
Compound (SMILES): COCCCNC(=O)c1ccc2nc3ccccc3c(=O)n2c1
InChIKey: APRUGSSLGNZMAT-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.34, ALogP 1.61, HBA 5, HBD 1, PSA 72.7, QED 0.57
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2cc(Cl)c(C)cc2OC)CC1
InChIKey: PHEDXUZRUHNNIZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.87, ALogP 2.62, HBA 5, HBD 0, PSA 72.91, QED 0.74
Compound (SMILES): CC(=O)N(CCC(Cc1ccccc1)c1ccc2c(c1)OCO2)Cc1ccc(Cl)cc1
InChIKey: CRJNHEWSGJAMEN-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 435.95, ALogP 5.83, HBA 3, HBD 0, PSA 38.77, QED 0.45
Compound (SMILES): CCOc1ccc2[nH]c3c(N4CCC5(CC4)OCCO5)ncnc3c2c1
InChIKey: BTXUZUNGLZIDHJ-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 354.41, ALogP 2.85, HBA 6, HBD 1, PSA 72.5, QED 0.78
Compound (SMILES): CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)C(c3cccs3)C2)c1
InChIKey: KAOAXFYRSNWRTB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 493.61, ALogP 4.19, HBA 6, HBD 1, PSA 95.91, QED 0.53
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(N3CCOCC3)o2)N1
InChIKey: HGERUGFZJKAXOY-CLFYSBASSA-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 263.25, ALogP 0.3, HBA 5, HBD 2, PSA 83.81, QED 0.59
Compound (SMILES): COC(=O)c1cccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccco2)c1
InChIKey: PTHKONHNZNJUQT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 493.52, ALogP 3.22, HBA 7, HBD 2, PSA 131.09, QED 0.44
Compound (SMILES): CCc1cccc(NC(=O)Cc2ccc(OC)c(OC)c2)c1
InChIKey: BHODAEJNLZVESG-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 299.37, ALogP 3.45, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): Br.CCCCCCn1ccc(=N)cc1
InChIKey: LSWPDXUFUPYICY-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 178.28, ALogP 2.55, HBA 2, HBD 1, PSA 28.78, QED 0.67
Compound (SMILES): O=C(CN1C(=O)S/C(=C/c2cccnc2)C1=O)N1CCOCC1
InChIKey: AAYLIPLDBNTJAP-XYOKQWHBSA-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 333.37, ALogP 0.98, HBA 6, HBD 0, PSA 79.81, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc(C)c([N+](=O)[O-])c(Nc3ccc(NC(C)=O)cc3)n2)cc1
InChIKey: WJGRKDJAVLBEJA-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 435.44, ALogP 4.1, HBA 8, HBD 4, PSA 151.18, QED 0.32
Compound (SMILES): COc1ccc(Nc2oc(COc3ccc(OC)cc3)nc2C#N)cc1
InChIKey: SRKAWZRPVROWFZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.36, ALogP 3.89, HBA 7, HBD 1, PSA 89.54, QED 0.69
Compound (SMILES): COc1cccc(-c2nn3c(-c4ccco4)nnc3s2)c1
InChIKey: JUWOQFYIWBXSQO-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 298.33, ALogP 3.12, HBA 7, HBD 0, PSA 65.45, QED 0.58
Compound (SMILES): CCN1C(=O)C(O)(C2COC(C)(C)CC2=O)c2cc(Br)ccc21
InChIKey: BSANPMWTBSSPPB-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 382.25, ALogP 2.39, HBA 4, HBD 1, PSA 66.84, QED 0.85
Compound (SMILES): COc1cc(NC(=O)c2csc(N)n2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: UJAVEIIDOSHHHM-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 436.42, ALogP 4.26, HBA 6, HBD 3, PSA 106.34, QED 0.55
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: HSPNFRPPCDJLEM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.48, ALogP 2.37, HBA 4, HBD 2, PSA 95.58, QED 0.64
Compound (SMILES): NC(=O)c1ccc[n+](CC(=O)OCCC23CC4CC(CC(C4)C2)C3)c1.[Cl-]
InChIKey: HPHQGTIZXLNBRT-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.45, ALogP 2.22, HBA 3, HBD 1, PSA 73.27, QED 0.64
Compound (SMILES): COc1ccc2c(C)cc(SCC(=O)Nc3cc(C(N)=O)cc(C(N)=O)c3)nc2c1
InChIKey: PRXMFACVCAICDG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.48, ALogP 2.48, HBA 6, HBD 3, PSA 137.4, QED 0.5
Compound (SMILES): Nc1cc(-c2nc3ncccc3o2)ccc1Cl
InChIKey: IQCMETHEMQYUIE-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 245.67, ALogP 3.13, HBA 4, HBD 1, PSA 64.94, QED 0.67
Compound (SMILES): COc1cc(Cl)ccc1OCc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)no1
InChIKey: DWADGLQFWXFSAI-IVZQSRNASA-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 418.92, ALogP 4.96, HBA 5, HBD 0, PSA 64.8, QED 0.69
Compound (SMILES): CCOC(=O)COn1c(=O)c(-c2cc3ccccc3o2)[n+]([O-])c2ccccc21
InChIKey: JLAPANRYDFOZFY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.36, ALogP 2.04, HBA 7, HBD 0, PSA 97.61, QED 0.3
Compound (SMILES): CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CC1Sc2ccccc2NC1=O
InChIKey: OXJCJYGIYPYOFK-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 471.89, ALogP 4.26, HBA 4, HBD 2, PSA 78.51, QED 0.68
Compound (SMILES): Cc1ccccc1Nc1nc2ccccc2s1
InChIKey: GYIPRXVZIKLZHP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 240.33, ALogP 4.35, HBA 3, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): O=c1cc(-c2ccco2)oc2c1ccc1ccccc12
InChIKey: SRVDFXLDXBTOCR-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 > 69500 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 262.26, ALogP 4.21, HBA 3, HBD 0, PSA 43.35, QED 0.48
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)COc2ccc(Cl)cc2Br)c1
InChIKey: VISHWHHLTXNJGJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 475.79, ALogP 4.15, HBA 4, HBD 1, PSA 75.71, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(C)c(C(=O)N(C)C)s2)o1
InChIKey: UMAYKDKVZMIMIQ-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 293.35, ALogP 2.31, HBA 5, HBD 1, PSA 75.44, QED 0.94
Compound (SMILES): N#CC1=C(N)Oc2[nH]nc(-c3cccs3)c2C1c1cccs1
InChIKey: WAWGIBHVOGEXJI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.41, ALogP 3.42, HBA 6, HBD 2, PSA 87.72, QED 0.76
Compound (SMILES): Cc1cc2c(c(=O)o1)C(c1ccc([N+](=O)[O-])o1)C(C#N)=C(N)O2
InChIKey: FPLQLGSWZHRSPC-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 315.24, ALogP 1.67, HBA 8, HBD 1, PSA 145.53, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(O)nc1)N1CCC(Cc2ccccc2)CC1
InChIKey: ZCIFUKLGYVXCOM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 332.43, ALogP 2.43, HBA 4, HBD 1, PSA 70.5, QED 0.93
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCCO2)c1ccccc1
InChIKey: JMBNMSBPJPYQPQ-SOFGYWHQSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 266.3, ALogP 3.35, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): Cc1cc(NC(=O)c2ccc(-c3ccccc3F)o2)no1
InChIKey: LMZSVEYBHQZEGI-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 286.26, ALogP 3.63, HBA 4, HBD 1, PSA 68.27, QED 0.8
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)/C1=C\c1ccco1
InChIKey: CLHJSIOPZQWFME-WJDWOHSUSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 323.35, ALogP 3.15, HBA 4, HBD 0, PSA 59.75, QED 0.64
Compound (SMILES): COc1cccc(/C=C2/Sc3ccc(C(=O)NCCCN4CCCC4)cc3NC2=O)c1
InChIKey: MROUMGHYRREOGE-PXLXIMEGSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 437.57, ALogP 4, HBA 5, HBD 2, PSA 70.67, QED 0.51
Compound (SMILES): COc1ccc(CCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: XXIHOTQFZJJPEI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 328.46, ALogP 3.51, HBA 2, HBD 2, PSA 50.36, QED 0.87
Compound (SMILES): COC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(OC)c2)ccc1Cl
InChIKey: SYZRJEBCIXECFE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.83, ALogP 2.94, HBA 6, HBD 1, PSA 90.93, QED 0.77
Compound (SMILES): CCOc1ccc(CCNC(=O)c2cc3sccc3n2C)cc1OCC
InChIKey: PKRHVQZNLQUULK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 372.49, ALogP 4.01, HBA 5, HBD 1, PSA 52.49, QED 0.65
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccccc2C(F)(F)F)cc1
InChIKey: IUJWAWAODSXWTI-DHZHZOJOSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 306.28, ALogP 4.61, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): Cc1nnc(SCc2nc(O)c3c4c(sc3n2)CCCC4)n(N)c1=O
InChIKey: ICHHJMWZKKWJCZ-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 376.47, ALogP 1.54, HBA 10, HBD 2, PSA 119.81, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)cc1OC
InChIKey: SCNJJPBLGDBKKW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 455.54, ALogP 3.29, HBA 6, HBD 1, PSA 97.83, QED 0.61
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2ccc([N+](=O)[O-])o2)c1
InChIKey: GFJDXNWQDZTNLU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 260.25, ALogP 3.06, HBA 4, HBD 1, PSA 85.38, QED 0.68
Compound (SMILES): O=C(c1cc2sccc2n1Cc1ccc(F)cc1)N1CCc2ccccc21
InChIKey: XAQYWFCQRQJWTQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 376.46, ALogP 5.09, HBA 3, HBD 0, PSA 25.24, QED 0.49
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccco3)SC2)cc1
InChIKey: IPWBBJIHIFSEKM-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 312.35, ALogP 2.9, HBA 7, HBD 0, PSA 65.44, QED 0.74
Compound (SMILES): O=C1CN(C(=O)COC(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c2ccccc2N1
InChIKey: QJVYMSBDCUFKDS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 452.47, ALogP 3.12, HBA 7, HBD 1, PSA 122.09, QED 0.42
Compound (SMILES): COc1cc(/C=C2/SC(Nc3ccc(O)cc3)=NC2=O)cc(OC)c1O
InChIKey: PCLFSFQEDFZNSB-OQLLNIDSSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 372.4, ALogP 3.2, HBA 7, HBD 3, PSA 100.38, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)c3cccc(F)c3)s2)cc1
InChIKey: IGDXNMQOTUMUEH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 445.5, ALogP 3.62, HBA 7, HBD 3, PSA 113.08, QED 0.38
Compound (SMILES): CCOC(=O)c1sc(Nc2cccc(C)c2C)nc1C
InChIKey: UCRJCBNECWQCPB-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 290.39, ALogP 3.99, HBA 5, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): Cc1ccc(-c2noc(CCC(=O)Nc3cccc(C#N)c3)n2)cc1
InChIKey: PYSFQFMEDSWNAW-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 332.36, ALogP 3.49, HBA 5, HBD 1, PSA 91.81, QED 0.77
Compound (SMILES): Cc1c(C(=O)O)cccc1-n1c(C)cc(C=O)c1C
InChIKey: LQCHZVZBSQAVDA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 257.29, ALogP 2.91, HBA 3, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): COc1ccc(Cn2c3nc4ccccc4nc3c3c(=O)n(Cc4ccco4)cnc32)cc1
InChIKey: PYMMPVRVUBZKGX-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 437.46, ALogP 3.99, HBA 8, HBD 0, PSA 87.97, QED 0.41
Compound (SMILES): C=C1C(=O)O[C@H]2C1CC[C@@](C)(O)C13C=CC(C)(C21)C1(C3)C(=O)O[C@@H]2C3C(C)=CCC3[C@](C)(O)C[C@H](OC(C)=O)C21
InChIKey: SZQWAXGDCUONOB-OAKDVSDOSA-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 552.66, ALogP 3.41, HBA 8, HBD 2, PSA 119.36, QED 0.22
Compound (SMILES): O=C(CN1CCCC1)Nc1ccc(Cl)cc1C(=O)c1ccccc1.O=C(O)C(=O)O
InChIKey: XFECJNYYTWUNFL-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 342.83, ALogP 3.61, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): O=[N+]([O-])c1ccccc1Nc1ccc(O)cc1
InChIKey: HSDSBIUUVWRHTM-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 230.22, ALogP 3.04, HBA 4, HBD 2, PSA 75.4, QED 0.48
Compound (SMILES): CCCCCn1c(N)c(-c2nc3ccccc3s2)c2c([N+](=O)[O-])nn(CC)c(=O)c21
InChIKey: QQPKHBKGAXOYGB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 426.5, ALogP 4.18, HBA 9, HBD 1, PSA 121.87, QED 0.27
Compound (SMILES): COc1ccc2nc(NC(=O)CN(c3ccc(C)cc3)S(=O)(=O)c3c(C)nn(C)c3C)sc2c1
InChIKey: JISYKQOIPBDUIP-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 499.62, ALogP 3.8, HBA 8, HBD 1, PSA 106.42, QED 0.41
Compound (SMILES): CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cnn(-c3ccccc3)c2C)C1c1ccc(C)o1
InChIKey: BSQYZRSGWDKROS-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.55, ALogP 4, HBA 7, HBD 1, PSA 91.81, QED 0.48
Compound (SMILES): COc1ccc(N2C(=O)/C(=C\NNS(=O)(=O)c3cccc([N+](=O)[O-])c3)c3ccccc3C2=O)cc1OC
InChIKey: LMUVFRNLRFCXNK-ZHZULCJRSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 524.51, ALogP 2.62, HBA 9, HBD 2, PSA 157.18, QED 0.2
Compound (SMILES): O=C1CN(C(=O)CNCc2ccccc2)c2ccccc2N1
InChIKey: CGYBRQXAENMNHG-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.34, ALogP 1.76, HBA 3, HBD 2, PSA 61.44, QED 0.9
Compound (SMILES): CC(C)(C)OC(=O)NN=C(S)NCc1ccc(Cl)cc1
InChIKey: NNQBWBOOJGZRHH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 315.83, ALogP 3.16, HBA 3, HBD 3, PSA 62.72, QED 0.35
Compound (SMILES): CCCCN1C(=O)/C(=C/Nc2cccnc2Cl)C(=O)N(CCCCl)C1=O
InChIKey: BWNZYKLGFGQTCO-QXMHVHEDSA-N
Target: CAAX prenyl protease 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P47154
Assay: PUBCHEM_BIOASSAY: Ste24 Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-03_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 7877 nM (pChEMBL 5.099999904632568)
Descriptors: MW 399.28, ALogP 3.25, HBA 5, HBD 1, PSA 82.61, QED 0.31
Compound (SMILES): O=C(O)c1cc2cccc(S(=O)(=O)N3CCOCC3)c2cc1O
InChIKey: BSHPBNUQHZVVLK-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 337.35, ALogP 1.26, HBA 5, HBD 2, PSA 104.14, QED 0.87
Compound (SMILES): COC(=O)c1ccc(NC(S)=Nc2ccccc2)cc1
InChIKey: HWBPTCDFIKGROS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 286.36, ALogP 3.5, HBA 3, HBD 2, PSA 50.69, QED 0.39
Compound (SMILES): Cc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(Br)o2)c(C)c1
InChIKey: XEYHZWAJWQCZME-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 426.29, ALogP 2.37, HBA 5, HBD 3, PSA 92.6, QED 0.51
Compound (SMILES): CC1CC2=Nc3nc4ccccc4n3C(c3cccnc3)C2=C(O)C1
InChIKey: UNIZIMLURLYACS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.39, ALogP 4.35, HBA 5, HBD 1, PSA 63.3, QED 0.72
Compound (SMILES): COc1ccc(C(=O)NC2(C(F)(F)F)NC(=O)N(CCCc3ccccc3)C2=O)c(OC)c1OC
InChIKey: SVMDIOXCOVIMIK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 495.45, ALogP 2.89, HBA 6, HBD 2, PSA 106.2, QED 0.52
Compound (SMILES): COc1cccc(CC2(CO)CCCN(Cc3ccc(-c4ccco4)cc3)C2)c1
InChIKey: DJBMSYARQFGBOA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 391.51, ALogP 4.77, HBA 4, HBD 1, PSA 45.84, QED 0.63
Compound (SMILES): CCOC(=O)/C(=C/c1ccc(N2CCC(c3ccccc3)=N2)cc1)C(C)=O
InChIKey: MOICTNVFTWFQIG-HMMYKYKNSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.43, ALogP 3.84, HBA 5, HBD 0, PSA 58.97, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ncccc2[N+](=O)[O-])cc1
InChIKey: RQVPHAQDHVQDAD-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 278.29, ALogP 2.13, HBA 5, HBD 0, PSA 90.17, QED 0.63
Compound (SMILES): CCOC(=O)C1=C(CC)OC(N)=C(C#N)C1c1ccc(NC(C)=O)cc1
InChIKey: PBEPVECQKHVZAT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.39, ALogP 2.68, HBA 6, HBD 2, PSA 114.44, QED 0.78
Compound (SMILES): COc1ccc(CCN(C)CC(O)c2ccccc2)cc1OC.O=C(O)C(=O)O
InChIKey: CDONOVBOVUSABA-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 315.41, ALogP 2.91, HBA 4, HBD 1, PSA 41.93, QED 0.81
Compound (SMILES): CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)C2c2ccc(C)cc2)s1
InChIKey: KNWRADJWCACUPH-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 427.51, ALogP 4.25, HBA 8, HBD 1, PSA 96.53, QED 0.37
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(SC)cc3)cc2)c(OC)c1
InChIKey: VRVJULBMUYSADR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 494.62, ALogP 4.03, HBA 7, HBD 2, PSA 110.8, QED 0.43
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc(O)ccc3o2)cc1
InChIKey: RMPRESDCJMOAHW-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): COCCn1c(=O)[nH]c(=O)c2c(C(F)(F)F)cc(-c3cccs3)nc21
InChIKey: WGZJEWUMLXCHFA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.34, ALogP 2.48, HBA 6, HBD 1, PSA 76.98, QED 0.76
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2[nH]c(COC(=O)c3[nH]nc4ccccc34)nc2c1
InChIKey: IDBUYBIWHUUWRC-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 427.49, ALogP 2.83, HBA 6, HBD 2, PSA 121.04, QED 0.44
Compound (SMILES): O=C(c1ccc2c3c(cccc13)CC2)C1CCCN(C(=O)c2ccc(O)nc2)C1
InChIKey: QNIIBMPXWNMFNG-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 386.45, ALogP 3.77, HBA 4, HBD 1, PSA 70.5, QED 0.7