lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1nc(-c2ccc(Cl)s2)cs1)c1cccs1
InChIKey: SZEJCYRSPJKVSH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.86, ALogP 4.84, HBA 5, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CCOc1cc(S(=O)(=O)NC2CCCCCC2)ccc1F
InChIKey: ZJUOLARXDHEVRS-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 315.41, ALogP 3.23, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): Cc1occc1C(=O)/C(C#N)=C/c1cc(O)c(O)c(Cl)c1
InChIKey: ABTYXTTVFMYFEZ-ONNFQVAWSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 303.7, ALogP 3.44, HBA 5, HBD 2, PSA 94.46, QED 0.39
Compound (SMILES): Cc1cccc(C(=O)Nc2ccccc2C(=O)OCC(=O)Nc2ccc(C#N)cc2)c1
InChIKey: YGGLDLUKCYZHBJ-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 413.43, ALogP 3.91, HBA 5, HBD 2, PSA 108.29, QED 0.6
Compound (SMILES): Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc(Cc3ccncc3)cc2)c1
InChIKey: PTIMABRMLFXUPG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.5, ALogP 4.42, HBA 3, HBD 2, PSA 54.02, QED 0.66
Compound (SMILES): CCS(=O)(=O)c1c([N+](=O)[O-])ncn1C
InChIKey: YWHNQFLXKVFHTO-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 219.22, ALogP 0.12, HBA 6, HBD 0, PSA 95.1, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccco4)cc3n2)cc1OC
InChIKey: JRGHRLVWXOQJGK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 446.39, ALogP 3.96, HBA 7, HBD 1, PSA 90.89, QED 0.48
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(S)=Nc2cccc3cnccc23)c1
InChIKey: YJDNIGRFMJSDIZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 386.5, ALogP 3.51, HBA 4, HBD 2, PSA 74.66, QED 0.41
Compound (SMILES): Clc1ccc2c(c1)C1=C(C(c3ccncc3)O2)C(c2ccc(Br)cc2)n2ncnc2N1
InChIKey: JXUBIVPIZLNBAS-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 492.76, ALogP 5.65, HBA 6, HBD 1, PSA 64.86, QED 0.39
Compound (SMILES): Fc1ccc(NCc2cn3ccccc3n2)cc1
InChIKey: KEDRVNABWUCIII-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 241.27, ALogP 3.09, HBA 3, HBD 1, PSA 29.33, QED 0.76
Compound (SMILES): COc1cc(CNc2ccccc2SC)ccc1O
InChIKey: MVAFKNJHVWDJGK-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 275.37, ALogP 3.73, HBA 4, HBD 2, PSA 41.49, QED 0.82
Compound (SMILES): O=C(NNc1c2ccccc2nc2ccccc12)c1ccccc1O
InChIKey: NQYVRHPJMXWFED-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 329.36, ALogP 3.85, HBA 4, HBD 3, PSA 74.25, QED 0.39
Compound (SMILES): Cc1ccc(-c2nc(C(=O)NCCCN(C)C)cc3c2[nH]c2ccccc23)cc1
InChIKey: WDNCPZMGPMBMSD-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 386.5, ALogP 4.37, HBA 3, HBD 2, PSA 61.02, QED 0.48
Compound (SMILES): CCOC(=O)C1CCN(CC(=O)N2C(C)CCCC2C)CC1.O=C(O)C(=O)O
InChIKey: VEAVUKZYCVPKNL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.44, ALogP 2.05, HBA 4, HBD 0, PSA 49.85, QED 0.75
Compound (SMILES): CCOc1ccc(C2C(C#N)=C(N)N3C(=C2C#N)Sc2ccccc23)cc1
InChIKey: DPKNFUGYUNCRJD-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 372.45, ALogP 4.22, HBA 6, HBD 1, PSA 86.07, QED 0.87
Compound (SMILES): NC1=NN=C(N2N=C(c3ccc(Br)cc3)CC2(O)C(F)(F)F)n2ncnc2C1
InChIKey: YLJPFCULEJZYEL-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 457.21, ALogP 1.43, HBA 9, HBD 2, PSA 117.28, QED 0.67
Compound (SMILES): COCCOC(=O)c1sc(=S)n(CCOC)c1N
InChIKey: DWFOHUAXYUCJHH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 292.38, ALogP 1.31, HBA 8, HBD 1, PSA 75.71, QED 0.46
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2c(=O)[nH]c3c(C(=O)NCC4CCCO4)sc(=S)n3c2c1
InChIKey: DGZDTFRKSDVUIZ-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 494.6, ALogP 3.41, HBA 7, HBD 3, PSA 104.7, QED 0.36
Compound (SMILES): C=C(C)C(=O)N1CC2(CC(c3cccc(NC(=O)/C=C\C=C/C)c3)=NO2)C[C@H]1C(N)=O
InChIKey: VHEPJZWGOGNCST-XTQRUOOISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.49, ALogP 2.28, HBA 5, HBD 2, PSA 114.09, QED 0.54
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2o1
InChIKey: CFCPHONVNCNNJG-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 356.4, ALogP 3.74, HBA 6, HBD 1, PSA 81.43, QED 0.54
Compound (SMILES): CCN(C(=O)CSC1=Nc2ccccc2C2CC=NN12)C1CCS(=O)(=O)C1
InChIKey: ZKCKHGGIGUAFKK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 406.53, ALogP 2.19, HBA 7, HBD 0, PSA 82.41, QED 0.77
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc3c(c2)nc(C)n3C)c1
InChIKey: ZZZNVZMIBLYSAK-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 310.36, ALogP 3.53, HBA 4, HBD 2, PSA 68.18, QED 0.78
Compound (SMILES): Cc1ccc(N2C(=O)S/C(=C/c3cn(C)c4ccccc34)C2=O)cc1
InChIKey: VTRNZWNIPWCZGN-WOJGMQOQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.43, ALogP 4.73, HBA 4, HBD 0, PSA 42.31, QED 0.63
Compound (SMILES): O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C/c1cccs1
InChIKey: UHFQJVBFNDHGCA-GXDHUFHOSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 344.37, ALogP 2.59, HBA 4, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): Cl.ClCC1=Nc2cccc3cccc(c23)N1
InChIKey: VDPGJYUNPDJHCI-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 216.67, ALogP 3.53, HBA 2, HBD 1, PSA 24.39, QED 0.72
Compound (SMILES): CCOc1ccccc1-c1nn2c(Cc3ccccc3)nnc2s1
InChIKey: PJQBWHIIFBSJPK-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 336.42, ALogP 3.84, HBA 6, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)N(C)C3CCS(=O)(=O)C3)nc2s1
InChIKey: BHJWWUXRFXEFCA-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 481.62, ALogP 2.4, HBA 9, HBD 0, PSA 102.48, QED 0.38
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)N3CCN(Cc4ccccc4)CC3)n2)cc1
InChIKey: RUGQVXURULICTI-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 406.49, ALogP 3.02, HBA 6, HBD 0, PSA 71.7, QED 0.6
Compound (SMILES): CCCCCCCCCCCCOC[n+]1cn(C)c2ccccc21.[Cl-]
InChIKey: DNCHJNNWHXJYSY-UHFFFAOYSA-M
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 = 16390 nM (pChEMBL 4.789999961853027)
Descriptors: MW 331.52, ALogP 5.36, HBA 2, HBD 0, PSA 18.04, QED 0.36
Compound (SMILES): COc1ccccc1-n1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccc(F)cc1
InChIKey: AYACUCITSRXJPL-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 481.51, ALogP 3.67, HBA 8, HBD 2, PSA 111.28, QED 0.35
Compound (SMILES): CS(=O)(=O)Oc1ccc2c(c1)O/C(=C\C=C\c1ccccc1)C2=O
InChIKey: LLKOIOPUDUDOFR-FJGPGAONSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 342.37, ALogP 3.2, HBA 5, HBD 0, PSA 69.67, QED 0.63
Compound (SMILES): CCOc1ccc(C(CCc2ccccc2)NC(=O)c2ccccc2OC)cc1OCC
InChIKey: PEEADTLHEYJNQS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 433.55, ALogP 5.6, HBA 4, HBD 1, PSA 56.79, QED 0.43
Compound (SMILES): COCCNc1oc(-c2ccccc2Cl)nc1C#N
InChIKey: PCCIQIJBVZASKC-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 277.71, ALogP 2.92, HBA 5, HBD 1, PSA 71.08, QED 0.85
Compound (SMILES): Cc1nnc(SCCCN2C(=O)c3ccccc3C2=O)o1
InChIKey: UVJZXDZJJZOVSN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.34, ALogP 2.16, HBA 6, HBD 0, PSA 76.3, QED 0.48
Compound (SMILES): COc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccc(C)cc3)cc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FNEDGNWCCWVLED-UHFFFAOYSA-M
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 428.56, ALogP 7.28, HBA 1, HBD 0, PSA 13.11, QED 0.27
Compound (SMILES): CC(C)(C)n1nnnc1C(c1cccc(C#N)c1)N1CCCc2ccccc21
InChIKey: MGBACVIYUVFKOZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.48, ALogP 3.84, HBA 6, HBD 0, PSA 70.63, QED 0.7
Compound (SMILES): COc1cc(OC)c(C2=NOC(C(=O)N3CCc4ccccc4C3)C2)cc1Cl
InChIKey: HTOBPCNXQMZRBV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.86, ALogP 3.44, HBA 5, HBD 0, PSA 60.36, QED 0.79
Compound (SMILES): CC(=O)n1c2ccccc2c2nc(NC(C)C)sc21
InChIKey: CLXLIXCGTAQAAR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.36, ALogP 3.73, HBA 5, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): Cc1cccc2cc(CN(CC3CCCO3)C(=O)c3ccco3)c(O)nc12
InChIKey: YPCBDXOGNBTXEG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.42, ALogP 3.66, HBA 5, HBD 1, PSA 75.8, QED 0.75
Compound (SMILES): Cc1ccc(OCc2nc(C#N)c(NCCCn3ccnc3)o2)cc1
InChIKey: HYCRCMDCKQRMDW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.38, ALogP 3.13, HBA 7, HBD 1, PSA 88.9, QED 0.64
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIKey: XRZJXNXQFMTRMD-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 360.78, ALogP 4.02, HBA 6, HBD 1, PSA 98.02, QED 0.56
Compound (SMILES): CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)C1c1cccs1
InChIKey: OKHOYBWEGHROIB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 414.53, ALogP 3.68, HBA 6, HBD 1, PSA 70.08, QED 0.63
Compound (SMILES): C=CCNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1
InChIKey: SFSCTTGFZCHITL-MHWRWJLKSA-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 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 429.27, ALogP 3.25, HBA 4, HBD 2, PSA 76.66, QED 0.55
Compound (SMILES): c1ccc(-c2cn3c(n2)CCc2ccc4cccnc4c2-3)cc1
InChIKey: SFJVHFHVUUCIRS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.36, ALogP 4.19, HBA 3, HBD 0, PSA 30.71, QED 0.53
Compound (SMILES): CCN(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1cc(=O)oc2c(C)c(C)ccc12
InChIKey: RMVUACYOVFEGNU-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 422.48, ALogP 3.64, HBA 6, HBD 1, PSA 81.01, QED 0.61
Compound (SMILES): O=C(Nc1nc2cc3c(cc2s1)OCO3)c1ccco1
InChIKey: GLLWHIMOHBWLKF-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 29448 nM (pChEMBL 4.53000020980835)
Descriptors: MW 288.28, ALogP 2.87, HBA 6, HBD 1, PSA 73.59, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc3c(=O)n4cccc(C)c4nc3n(Cc3ccco3)c2=N)cc1C
InChIKey: PYBAUTJTGLBDEH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 474.54, ALogP 3.53, HBA 8, HBD 1, PSA 110.43, QED 0.4
Compound (SMILES): COc1ccc(NN=C2C(=O)NC(=S)NC2=O)cc1
InChIKey: GMLIUVPWAYTZNW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.29, ALogP -0.01, HBA 6, HBD 3, PSA 91.82, QED 0.53
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)o2)sc(C(C)=O)c1C
InChIKey: AMTCGLMOOZTAAN-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 435.48, ALogP 3.81, HBA 10, HBD 1, PSA 124.53, QED 0.32
Compound (SMILES): CC1=C(C#N)C(=O)NC(=O)/C1=C/c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1
InChIKey: WKDDBZZRMADIHU-RIYZIHGNSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.39, ALogP 1.47, HBA 6, HBD 2, PSA 143.26, QED 0.61
Compound (SMILES): Clc1ccc(-n2ncc3c(N4CCCC4)ncnc32)cc1
InChIKey: CIVDVVLVBVUACR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 299.77, ALogP 3.07, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): O=C1c2cccc(OCc3ccc(F)cc3)c2CCN1Cc1ccccc1
InChIKey: VACAZYQVEDLRNR-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 10664 nM (pChEMBL 4.96999979019165)
Descriptors: MW 361.42, ALogP 4.6, HBA 2, HBD 0, PSA 29.54, QED 0.66
Compound (SMILES): N#C/C(=C/c1ccc(O)c(O)c1)c1nc2ccccc2[nH]1
InChIKey: VQDBNQGKHHMTAF-XFFZJAGNSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 277.28, ALogP 3.04, HBA 4, HBD 3, PSA 92.93, QED 0.5
Compound (SMILES): Cc1ccc(NN=C(S)Nc2ccc(C(C)C)cc2)c(C)c1
InChIKey: KMLJWAUKRYWUMM-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 313.47, ALogP 5.15, HBA 2, HBD 3, PSA 36.42, QED 0.32
Compound (SMILES): CCCCC(c1nnnn1CC1CCCO1)N1CCN(c2nc3ccccc3s2)CC1.Cl
InChIKey: HTJMCLWQTWVNLV-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 441.61, ALogP 3.52, HBA 9, HBD 0, PSA 72.2, QED 0.53
Compound (SMILES): O=[N+]([O-])C(Br)Br
InChIKey: GQEVYCCMYUNRHJ-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 218.83, ALogP 1.34, HBA 2, HBD 0, PSA 43.14, QED 0.29
Compound (SMILES): CC(C)Cc1nc2oc3c(NCc4cccnc4)ncnc3c2c2c1CCC2
InChIKey: OIELIBZKYYFAMK-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 373.46, ALogP 4.47, HBA 6, HBD 1, PSA 76.73, QED 0.56
Compound (SMILES): COc1ccc(N=C(S)NC(NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1
InChIKey: ZZNOGSGZWQWJEL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 512.2, ALogP 4.89, HBA 5, HBD 3, PSA 105.86, QED 0.1
Compound (SMILES): COC(=O)c1ccc(-c2ccc(F)cc2)nc1C
InChIKey: QVFUAYVAEHAYQF-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 245.25, ALogP 2.98, HBA 3, HBD 0, PSA 39.19, QED 0.76
Compound (SMILES): COc1cc(OC)cc(C(=O)NC(=S)Nc2cc3oc4ccccc4c3cc2OC)c1
InChIKey: MNUQVXHSJISGBD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 436.49, ALogP 4.74, HBA 6, HBD 2, PSA 81.96, QED 0.44
Compound (SMILES): O=C(/C=C/c1cnc2ccccc2c1)NNc1ccccc1F
InChIKey: GOUVVSCRQDCQBO-MDZDMXLPSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 307.33, ALogP 3.53, HBA 3, HBD 2, PSA 54.02, QED 0.57
Compound (SMILES): O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\c1cccn1CCOc1ccccc1
InChIKey: IGDDJXNGLVUJAS-RGEXLXHISA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.41, ALogP 2.82, HBA 6, HBD 1, PSA 93.78, QED 0.48
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccc(F)c(F)c4)CC3)cc21
InChIKey: IRZGZIBVTLESAX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 518.52, ALogP 2.97, HBA 6, HBD 2, PSA 94.88, QED 0.51
Compound (SMILES): CC(=O)Oc1ccc(C(=O)Nc2ccc(C3(C#N)CCCC3)cc2)cc1
InChIKey: IKCMFGMONRUGMI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.4, ALogP 4.2, HBA 4, HBD 1, PSA 79.19, QED 0.66
Compound (SMILES): O=C(c1ccc(S(=O)(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1)N1CCCCCC1
InChIKey: CEHGEZVYPXHAQV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.44, ALogP 3.58, HBA 5, HBD 0, PSA 97.59, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)on2)CC1
InChIKey: FCHZFERVLGNYKB-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement [3H]SB-222200 from of human recombinant NK3 receptor expressed in CHO cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 397.86, ALogP 3.97, HBA 5, HBD 0, PSA 58.81, QED 0.67
Compound (SMILES): CCN(CCCCN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)C(=O)N(C)C2=O
InChIKey: LPCLCYVTELKQAR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 405.45, ALogP 2.82, HBA 5, HBD 0, PSA 78, QED 0.52
Compound (SMILES): CCn1c(CSc2nnc(-c3cccnc3)n2-c2ccccc2C)nc2cc(C(=O)O)ccc21.Cl
InChIKey: LVBIULKBRHXXAC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 470.56, ALogP 5, HBA 8, HBD 1, PSA 98.72, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)c2cc(N3C(=O)C4CC=CCC4C3=O)ccc2N2CCOCC2)cc1Cl
InChIKey: JDSOQZNCJKWKBV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 479.96, ALogP 4.19, HBA 5, HBD 1, PSA 78.95, QED 0.53
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc3c(c2)OCO3)c1C
InChIKey: RSSJMBYFDKAOFE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 330.34, ALogP 2.79, HBA 5, HBD 2, PSA 89.65, QED 0.84
Compound (SMILES): CCCCOc1ccc(C(=O)Nn2c(-c3cccs3)nc3ccccc3c2=O)cc1
InChIKey: DKYKUIJWDLSAOM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.51, ALogP 4.69, HBA 6, HBD 1, PSA 73.22, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc(-c2csc(NC(=O)Nc3ccccc3)n2)cc1
InChIKey: AVSVJGAGDGCOFI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.42, ALogP 4.41, HBA 4, HBD 3, PSA 83.12, QED 0.65
Compound (SMILES): Cc1noc(C)c1CSCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: AWMUIYIYACWLBX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.47, ALogP 2.78, HBA 7, HBD 0, PSA 92.72, QED 0.55
Compound (SMILES): COc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2ccc(N(C)C)cc2)s1.[Cl-]
InChIKey: CPZDXTWYXRBRFK-UHFFFAOYSA-M
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 3423.34 nM (pChEMBL 5.46999979019165)
Descriptors: MW 417.56, ALogP 5.21, HBA 5, HBD 1, PSA 41.27, QED 0.44
Compound (SMILES): CCOc1ccc2nc(O)c(CN(CCc3ccccc3)C(=O)N3CCCC3)cc2c1
InChIKey: HHWRYIWNHHTSPG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 419.53, ALogP 4.6, HBA 4, HBD 1, PSA 65.9, QED 0.61
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccccc1-c1nnn(CC(=O)Nc2ccc3c(c2)OCCO3)n1
InChIKey: HXOXBDFOQFDUPZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 470.49, ALogP 3.31, HBA 8, HBD 2, PSA 120.26, QED 0.44
Compound (SMILES): CCOc1cc(/C=C2\N=C(SC)SC2=O)cc([N+](=O)[O-])c1OC(C)=O
InChIKey: HQCKSFVJIGPESQ-YHYXMXQVSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.42, ALogP 3.25, HBA 9, HBD 0, PSA 108.1, QED 0.25
Compound (SMILES): O=C(CSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1)NC1CCCCC1
InChIKey: NUKATOQLGZUJPE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 462.62, ALogP 4.78, HBA 7, HBD 1, PSA 89.27, QED 0.51
Compound (SMILES): Cc1cc(/C=C2\SC(Nc3ccccc3)=NC2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: ODRSSOQWOHNABY-MOSHPQCFSA-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 452.56, ALogP 3.82, HBA 6, HBD 2, PSA 106.55, QED 0.59
Compound (SMILES): CC(C)Nc1nnc(SCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)s1
InChIKey: VZUYRWIAZTXUAX-YBEGLDIGSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.56, ALogP 4.33, HBA 7, HBD 1, PSA 58.12, QED 0.59
Compound (SMILES): CCOc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)C2)cc1OCC
InChIKey: PLYQDPTUCLALHI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 478.62, ALogP 2.58, HBA 6, HBD 2, PSA 113.62, QED 0.54
Compound (SMILES): Clc1ccccc1OCc1nc(-c2ccccn2)no1
InChIKey: QBEHDXHXRCBGAD-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 287.71, ALogP 3.36, HBA 5, HBD 0, PSA 61.04, QED 0.74
Compound (SMILES): CN1C(=O)C2(N=c3ccccc3=N2)c2ccccc21
InChIKey: HRECINZTPLTEQH-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 88800 nM (pChEMBL 4.052000045776367)
Descriptors: MW 249.27, ALogP 0.77, HBA 3, HBD 0, PSA 45.03, QED 0.68
Compound (SMILES): CCc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)cc1
InChIKey: MGUHUZDKJLVYSS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Agonists of the MOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID2133]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 415.9, ALogP 3.92, HBA 5, HBD 1, PSA 89.02, QED 0.62
Compound (SMILES): COc1ccc(-n2cnc3cc(NCc4cccs4)ccc32)cc1
InChIKey: TVVQLBGZRZUAEN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.43, ALogP 4.71, HBA 5, HBD 1, PSA 39.08, QED 0.57
Compound (SMILES): O=c1[nH]c(O)c(C2NCCc3ccccc32)c(=O)n1C1CCCCC1
InChIKey: PJXHLOJHHBECCF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.41, ALogP 1.98, HBA 5, HBD 3, PSA 87.12, QED 0.78
Compound (SMILES): NC(S)=NNc1ccc(Cl)c(Cl)c1
InChIKey: KFDCINBRGZTQLH-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 236.13, ALogP 2.56, HBA 2, HBD 3, PSA 50.41, QED 0.32
Compound (SMILES): CCC(=O)Oc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1
InChIKey: CZSDLDVPBVTDPW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 420.47, ALogP 4.18, HBA 5, HBD 1, PSA 92.78, QED 0.44
Compound (SMILES): O=C(Nc1nc2c(s1)CCc1ccccc1-2)c1ccco1
InChIKey: FKEDHMSGKDAXGN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 296.35, ALogP 3.75, HBA 4, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): Nc1cc2ccncc2c2ccccc12
InChIKey: HQHADPUCJMHALM-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 = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 194.24, ALogP 2.97, HBA 2, HBD 1, PSA 38.91, QED 0.44
Compound (SMILES): COc1cc2cc(C(c3nnnn3Cc3ccc(F)cc3)N3CCCCCC3)c(O)nc2cc1OC
InChIKey: CLUIEZZJGGDIBJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 492.56, ALogP 4.1, HBA 9, HBD 1, PSA 98.42, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccco2)cc1C
InChIKey: OWRDOMVJZNZUEJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.48, ALogP 4.25, HBA 6, HBD 2, PSA 97.12, QED 0.49