lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc2c(c1)N=C1CC(C)(C)CC(O)=C1C(c1ccncc1)N2
InChIKey: VAUPIUQHWUZONE-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.44, ALogP 4.74, HBA 6, HBD 2, PSA 83.81, QED 0.74
Compound (SMILES): Cc1ccc(NC(S)=NC(NC(=O)Cc2cccc3ccccc23)C(Cl)(Cl)Cl)cc1
InChIKey: FCGKYYPMEJTENP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 480.85, ALogP 5.9, HBA 2, HBD 3, PSA 53.49, QED 0.18
Compound (SMILES): CCO[C@H]1OC(C(=O)Nc2ccccc2)=C[C@@H](c2csc3ccccc23)[C@@H]1CCCO
InChIKey: DPIFUIZFNOZKRB-DFIYOIEZSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 17530 nM (pChEMBL 4.760000228881836)
Descriptors: MW 437.56, ALogP 5.29, HBA 5, HBD 2, PSA 67.79, QED 0.5
Compound (SMILES): COc1cc(NC(=O)c2cc(-c3cccs3)on2)cc(OC)c1OC
InChIKey: YBBXDQQGXPPCSU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.39, ALogP 3.68, HBA 7, HBD 1, PSA 82.82, QED 0.72
Compound (SMILES): CCn1c(C)nc2cc(C(=O)NNS(=O)(=O)c3ccc(C)cc3C)ccc21
InChIKey: RPJOCLPQBNTYNV-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 = 11134.5 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.48, ALogP 2.6, HBA 5, HBD 2, PSA 93.09, QED 0.66
Compound (SMILES): CC(C)(C)n1nnnc1C(c1cccs1)N(Cc1cccnc1)CC1CCCO1
InChIKey: SDELAWGAEJBZMO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 412.56, ALogP 3.66, HBA 8, HBD 0, PSA 68.96, QED 0.59
Compound (SMILES): O=C(CSc1ccc(-c2ccccc2)nn1)Nc1ccc2c(c1)OCCO2
InChIKey: AKIXZUMIYHFORT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 379.44, ALogP 3.65, HBA 6, HBD 1, PSA 73.34, QED 0.68
Compound (SMILES): COc1ccc2sc3ccccc3c(=O)c2c1OC
InChIKey: LZAPWMRTQFPWQE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 272.32, ALogP 3.43, HBA 4, HBD 0, PSA 35.53, QED 0.67
Compound (SMILES): CC1(C)Cc2c(sc3nc(C4CCCCC4)n(N)c(=O)c23)CO1
InChIKey: CGSLTAGOJJOHEL-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 333.46, ALogP 3.07, HBA 6, HBD 1, PSA 70.14, QED 0.81
Compound (SMILES): CN(c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AMCHGSHJMDQEAO-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 484.02, ALogP 4.12, HBA 4, HBD 0, PSA 60.93, QED 0.53
Compound (SMILES): CCCCNS(=O)(=O)c1ccc2nc(-c3cccs3)cc(C(=O)NCC(OC)OC)c2c1
InChIKey: YLXOIVVLOFESKD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 477.61, ALogP 3.39, HBA 7, HBD 2, PSA 106.62, QED 0.32
Compound (SMILES): COc1cccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccc(Cl)cc2)c1
InChIKey: FWYRSFZERXAJHX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.87, ALogP 4.47, HBA 4, HBD 2, PSA 80.56, QED 0.57
Compound (SMILES): COCCN(Cc1cc2cc(C)ccc2n2nnnc12)C(S)=Nc1ccccc1C
InChIKey: GNNWSKYSBOQOOX-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 420.54, ALogP 3.96, HBA 6, HBD 1, PSA 67.91, QED 0.29
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(CNS(=O)(=O)c3cc(C)ccc3C)cc2)cc1OC
InChIKey: SJYGIEZKGLAFID-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 482.6, ALogP 3.77, HBA 5, HBD 2, PSA 93.73, QED 0.46
Compound (SMILES): CCCn1nnnc1NC(=O)c1ccc2ccccc2c1
InChIKey: JRMJASIIIJVELQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 281.32, ALogP 2.49, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccc(Cl)cc2)n1
InChIKey: CMIORGRBGIZEFG-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 383.88, ALogP 3.03, HBA 6, HBD 2, PSA 80.32, QED 0.61
Compound (SMILES): Cc1ccc(-c2ccc(CCC(=O)O)o2)cc1
InChIKey: XIEFXNUAGJCARS-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 230.26, ALogP 3.27, HBA 2, HBD 1, PSA 50.44, QED 0.88
Compound (SMILES): Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CCC(C(N)=O)CC3)nc3c(C)cccn3c2=O)cc1
InChIKey: WHOALMSTRMKUNK-XSFVSMFZSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 491.57, ALogP 2.35, HBA 8, HBD 1, PSA 138.63, QED 0.54
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)Nc2cccc(C)n2)cc1
InChIKey: ZBYADHWATHKNFT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.33, ALogP 2.99, HBA 3, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): Cc1cc(=O)oc2ccc(OCC(=O)N3CCC(C)CC3)cc12
InChIKey: INCKOMOUIOGUJF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 315.37, ALogP 2.74, HBA 4, HBD 0, PSA 59.75, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)C(=Cc2ccc(C(=O)O)cc2)C(=O)Nc2ccc(C)cc2C)c(C)c1
InChIKey: QZOHMGLHJDZRBE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 442.52, ALogP 5.28, HBA 3, HBD 3, PSA 95.5, QED 0.27
Compound (SMILES): N#C/C(=C\c1ccc(F)c(Br)c1)C(=O)NC1CC1
InChIKey: HOOQTFSDOOFFQQ-WEVVVXLNSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.14, ALogP 2.77, HBA 2, HBD 1, PSA 52.89, QED 0.69
Compound (SMILES): COc1cc2c(cc1NC(=O)C(C)Sc1cccc[n+]1[O-])oc1ccccc12
InChIKey: HSJAJOVZAHBATM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.45, ALogP 4.35, HBA 5, HBD 1, PSA 78.41, QED 0.31
Compound (SMILES): CCC1(C)Cc2c(sc3c2c(=O)n(C)c2nnc(SCc4ccccc4)n32)CO1
InChIKey: REBTVHKWFHLKDS-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 426.57, ALogP 4.18, HBA 8, HBD 0, PSA 61.42, QED 0.46
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: AMZRBSIEKPTUFD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 563.63, ALogP 3.25, HBA 8, HBD 0, PSA 114.81, QED 0.39
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)CCl)C2C1C(=O)CCCC1=O
InChIKey: NKGLLIJGFIODNP-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 349.81, ALogP 2.3, HBA 4, HBD 0, PSA 63.68, QED 0.62
Compound (SMILES): Cc1cc(C)nc(SCc2nnc(SCC#N)n2-c2cccc(Cl)c2)n1
InChIKey: DCNVKEXNTXSSAA-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 402.94, ALogP 4.24, HBA 8, HBD 0, PSA 80.28, QED 0.45
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)C1CCCN1C(=O)Nc1cccc(F)c1
InChIKey: FIYKMIMYDFRSCV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 371.37, ALogP 3.19, HBA 4, HBD 2, PSA 79.9, QED 0.87
Compound (SMILES): O=C(NC1=NCCS1)C1COc2ccccc2O1
InChIKey: RCGKHZRANBZCKL-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 264.31, ALogP 1.05, HBA 5, HBD 1, PSA 59.92, QED 0.82
Compound (SMILES): COc1ccccc1C(=O)NCc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: FEYNKSIRZIBLRL-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 374.47, ALogP 4.9, HBA 4, HBD 1, PSA 51.22, QED 0.54
Compound (SMILES): Cc1ccc(-c2cc(NC(=O)CCl)n(-c3ccccc3)n2)cc1
InChIKey: RFGPJLHZNCTJPI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.8, ALogP 4.03, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): CC1=C(C)C(=O)C(N2CCOCC2)=CC1=O
InChIKey: RHNBLPLXJVTVBI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: IC50 = 23520 nM (pChEMBL 4.630000114440918)
Descriptors: MW 221.26, ALogP 0.69, HBA 4, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)c1nc(-c2ccccc2)oc1NCc1cccnc1
InChIKey: LYDHZZXKXNQYLC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 470.35, ALogP 4.94, HBA 6, HBD 1, PSA 85.09, QED 0.43
Compound (SMILES): CCCCNc1ncnc2c1cnn2-c1ccc(Cl)cc1
InChIKey: XWRUGPLHDYSYPX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 301.78, ALogP 3.68, HBA 5, HBD 1, PSA 55.63, QED 0.73
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2cccnc2O)c(C)n1-c1ccccc1
InChIKey: IAVYLTBOTILOCE-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 350.37, ALogP 3.23, HBA 6, HBD 1, PSA 81.42, QED 0.56
Compound (SMILES): CCN(CC)c1nc2c3c(nc4c(c3c1C#N)CC(=O)N4c1ccc(Cl)cc1)NC(C)=N2
InChIKey: CGZYYWMJXKCNRX-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 445.91, ALogP 4.7, HBA 7, HBD 1, PSA 97.51, QED 0.62
Compound (SMILES): CCCCn1c(SCC(=O)NCc2ccco2)nc2ccccc2c1=O
InChIKey: JOCBXPQUEOMNCR-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 371.46, ALogP 3.2, HBA 6, HBD 1, PSA 77.13, QED 0.49
Compound (SMILES): CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21
InChIKey: MIVAXJSUSNRZRW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 491.57, ALogP 3.29, HBA 6, HBD 1, PSA 101.62, QED 0.45
Compound (SMILES): COc1ccc(/C=C2\CCCC3C2=NN(C(=O)CSc2nc[nH]n2)C3c2ccc(OC)cc2)cc1
InChIKey: GJNXCRYDTJDWJC-XMHGGMMESA-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 489.6, ALogP 4.74, HBA 7, HBD 1, PSA 92.7, QED 0.48
Compound (SMILES): CC(=O)c1ccc(NC(S)=Nc2ccn(Cc3ccc(Br)cc3)n2)cc1
InChIKey: SJVFEGYXJDORDI-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 429.34, ALogP 4.93, HBA 4, HBD 2, PSA 59.28, QED 0.26
Compound (SMILES): CCOc1ccc(NC(=O)Nc2nnc(CC)s2)cc1
InChIKey: JBANVODHIWHBNM-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 292.36, ALogP 3.14, HBA 5, HBD 2, PSA 76.14, QED 0.89
Compound (SMILES): COc1ccc(N=C(S)NC(NC(=O)c2cccc(C)c2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1
InChIKey: ZUVBDWQTMHASBQ-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 491.78, ALogP 4.55, HBA 5, HBD 3, PSA 105.86, QED 0.1
Compound (SMILES): CCn1c(N)c(C(=O)NC)sc1=S
InChIKey: DTMHHRFGFHOOKN-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 217.32, ALogP 1.24, HBA 5, HBD 2, PSA 60.05, QED 0.73
Compound (SMILES): OCCCN=C(S)Nc1ccc(Oc2ccccc2)cc1
InChIKey: KBHXRCZQSVKLNF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 302.4, ALogP 3.56, HBA 3, HBD 3, PSA 53.85, QED 0.33
Compound (SMILES): Cc1ccc([S+](C)[O-])cc1-n1c(=O)n(Cc2ccccc2)c(=O)c2[nH]cnc21
InChIKey: PJAQJXIXQPHULS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 394.46, ALogP 1.97, HBA 6, HBD 1, PSA 95.74, QED 0.54
Compound (SMILES): O=C(CSc1nnc(-c2cnccn2)n1Cc1ccco1)c1ccc2ccccc2c1
InChIKey: VKXOWKKVNIPTJX-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 427.49, ALogP 4.5, HBA 8, HBD 0, PSA 86.7, QED 0.28
Compound (SMILES): Cc1cc(C(F)(F)F)nn1Cc1nnc(S)n1-c1ccc(Cl)cc1
InChIKey: JIYSYXAZIOQAGY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.79, ALogP 3.78, HBA 6, HBD 1, PSA 48.53, QED 0.71
Compound (SMILES): CCNc1nnc(-c2ccc(C)cc2)o1
InChIKey: QNXOADAYVVVJPE-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 203.25, ALogP 2.48, HBA 4, HBD 1, PSA 50.95, QED 0.83
Compound (SMILES): CCc1ccc2nc(N3CCN(C)CC3)c(C#N)cc2c1
InChIKey: ONTLHFHKQLGSNY-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 280.37, ALogP 2.42, HBA 4, HBD 0, PSA 43.16, QED 0.85
Compound (SMILES): O=C(Cn1cccc1C(=O)c1ccccc1)NCc1ccc2c(c1)OCO2
InChIKey: ZMDXQKBGBMJMBD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 362.39, ALogP 2.76, HBA 5, HBD 1, PSA 69.56, QED 0.68
Compound (SMILES): CC(C)c1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: CAWKRAZBSWECBX-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 467.47, ALogP 2.9, HBA 8, HBD 1, PSA 98.88, QED 0.46
Compound (SMILES): COc1ccc(CCn2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1
InChIKey: ZWXJZWTZCZMZTE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 441.49, ALogP 3.94, HBA 7, HBD 2, PSA 108.2, QED 0.4
Compound (SMILES): COc1cccc(C(=O)COC(=O)c2cccs2)c1
InChIKey: PYFQDXBOMDDZAB-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91079 nM (pChEMBL 4.040999889373779)
Descriptors: MW 276.31, ALogP 2.8, HBA 5, HBD 0, PSA 52.6, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(-c3cc(F)ccc3O)[nH]n2)cc1OC
InChIKey: ZSHCFIVVHFVOHS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.32, ALogP 3.61, HBA 4, HBD 2, PSA 67.37, QED 0.77
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1C[S+]([O-])CC(=O)NCCCN1CCN(Cc2ccccc2)CC1
InChIKey: XZGTYZZQPLODGY-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 2026 nM (pChEMBL 5.690000057220459)
Descriptors: MW 529.11, ALogP 3.88, HBA 6, HBD 1, PSA 84.67, QED 0.3
Compound (SMILES): O=C1CCCC2=C1C(c1cccc(O)c1)C1=C(O)c3ccccc3C1=N2
InChIKey: DVDCSLLRBXLGNB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 343.38, ALogP 4.27, HBA 4, HBD 2, PSA 69.89, QED 0.81
Compound (SMILES): CC(=O)Nc1ccc2oc(-c3ccccc3)nc2c1
InChIKey: XHNGWOCUNBNAQR-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 252.27, ALogP 3.45, HBA 3, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): CCOC(=O)CCCNC(=O)CCCNC(=O)C(c1ccccc1)c1ccccc1
InChIKey: VSUYUFFWKDYOIA-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 410.51, ALogP 3.17, HBA 4, HBD 2, PSA 84.5, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: SXLMKJRDJBWHRR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 414.87, ALogP 4.73, HBA 4, HBD 3, PSA 91.57, QED 0.53
Compound (SMILES): Br.Cc1ccc(Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1Cl
InChIKey: AGYPLIJCKLFTSK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 449.99, ALogP 4.54, HBA 6, HBD 1, PSA 71.53, QED 0.62
Compound (SMILES): CNC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: PCOMOZFNQLODPV-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.31, ALogP 2.4, HBA 5, HBD 1, PSA 81.43, QED 0.75
Compound (SMILES): N#C/C(=C(/O)CSC(=S)N1CCC(Cc2ccccc2)CC1)c1nc2ccccc2[nH]1
InChIKey: AGAYPWWOURHSML-QOCHGBHMSA-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 448.62, ALogP 5.33, HBA 5, HBD 2, PSA 75.94, QED 0.31
Compound (SMILES): CCCCc1ccc(Nc2nc(O)cc(CCC)n2)cc1
InChIKey: RCSIVKKBQQABIF-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 285.39, ALogP 4.22, HBA 4, HBD 2, PSA 58.04, QED 0.8
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1C(=O)Nc1nnc(-c2ccco2)o1
InChIKey: MJKRNDOUORKWTH-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 349.35, ALogP 3.38, HBA 7, HBD 1, PSA 98.98, QED 0.61
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cc([N+](=O)[O-])ccc1F
InChIKey: NXTHCSCXNMDRJF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.68, ALogP 4.03, HBA 3, HBD 2, PSA 84.27, QED 0.66
Compound (SMILES): COc1cccc2[nH]c3c(N4CCCC(C)C4)ncnc3c12
InChIKey: AIJBVQPEQXKJFG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 296.37, ALogP 3.36, HBA 4, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): O=C(NCCc1cn2ccsc2n1)c1cccs1
InChIKey: PNMIMKAKTCPDTA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.37, ALogP 2.43, HBA 5, HBD 1, PSA 46.4, QED 0.8
Compound (SMILES): CC(=O)NCCC(=O)N1CCCC(C(=O)c2ccc3c4c(cccc24)CC3)C1
InChIKey: IIYCRQACAWFTBP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 378.47, ALogP 2.89, HBA 3, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): Cc1ccc(OCc2ccc(C(=O)Nc3nc4ccccc4n3Cc3ccccc3)o2)c([N+](=O)[O-])c1
InChIKey: UPTLBJLFCFOPEF-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 482.5, ALogP 5.73, HBA 7, HBD 1, PSA 112.43, QED 0.22
Compound (SMILES): O=C(CSc1cccc[n+]1[O-])c1cc2ccccc2o1
InChIKey: FOPPHMLDLNRHIQ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 285.32, ALogP 3.04, HBA 4, HBD 0, PSA 57.15, QED 0.32
Compound (SMILES): Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccccc23)NC(=O)Nc2cccc([N+](=O)[O-])c2)n1
InChIKey: WCMBPDGTZQDXPE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 472.51, ALogP 4.12, HBA 6, HBD 4, PSA 150.23, QED 0.14
Compound (SMILES): COc1cc2nc(/C=C/c3cc(OC)c(OC)c(OC)c3)sc2cc1SC
InChIKey: NFXBBTJXUDJPMM-VOTSOKGWSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.53, ALogP 5.22, HBA 7, HBD 0, PSA 49.81, QED 0.5
Compound (SMILES): CC(c1cccs1)N(C)C(=O)CCc1nnc(CCC2CCCCC2)o1
InChIKey: RQEUFHOJAPAUCA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67541 nM (pChEMBL 4.170000076293945)
Descriptors: MW 375.54, ALogP 4.8, HBA 5, HBD 0, PSA 59.23, QED 0.67
Compound (SMILES): O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1ccc2c(c1)OCCO2
InChIKey: AQTRGIVMUKTOCV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 413.5, ALogP 2.42, HBA 6, HBD 2, PSA 72.06, QED 0.75
Compound (SMILES): COc1cc(N=C(S)NC2CC2)c(OC)cc1Cl
InChIKey: NFZZWDDVXJIKIV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.78, ALogP 3.03, HBA 3, HBD 2, PSA 42.85, QED 0.51
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2c(Cl)cccc2Cl)ccc1C
InChIKey: FNJJIEFXRTVWON-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.4, ALogP 4.13, HBA 4, HBD 1, PSA 83.55, QED 0.69
Compound (SMILES): Cc1ccc(C(c2nnnn2C2CCCCC2)N(C)C2CCCCC2)cc1
InChIKey: OJLXWMMIYKCGBJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 367.54, ALogP 4.84, HBA 5, HBD 0, PSA 46.84, QED 0.76
Compound (SMILES): Cc1ccccc1C(=O)NC(=S)Nc1ccccc1[N+](=O)[O-]
InChIKey: QSCQUMFARRUPMI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 315.35, ALogP 3.03, HBA 4, HBD 2, PSA 84.27, QED 0.52
Compound (SMILES): Oc1ccc(Br)cc1-c1cc(-c2ccco2)[nH]n1
InChIKey: ZICFMECLGKYUTO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.13, ALogP 3.8, HBA 3, HBD 2, PSA 62.05, QED 0.76
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2-c2nnn(CC(=O)NCc3ccco3)n2)cc1
InChIKey: NAUKWDVSWAFCSE-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 432.44, ALogP 2.51, HBA 8, HBD 2, PSA 124.17, QED 0.44
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(SCc2ccccc2)o1
InChIKey: JUBSBNHJSGDWLF-WQLSENKSSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.46, ALogP 4.06, HBA 5, HBD 1, PSA 42.24, QED 0.52
Compound (SMILES): C=CCN=C(S)Nc1ccc(OC(F)F)c(Cl)c1
InChIKey: UFVYLJFBEGCJRG-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 292.74, ALogP 3.83, HBA 2, HBD 2, PSA 33.62, QED 0.37
Compound (SMILES): CCN1C(=O)NC2=C(C(=O)c3ccccc32)C1c1ccccc1F
InChIKey: NDZFXJRVGPALFC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.34, ALogP 3.52, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): O=C(Nc1cccc(Cl)c1)N1CCN(C2c3ccccc3-c3ccccc32)CC1
InChIKey: WQVCTQFONPCJLZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 403.91, ALogP 5.26, HBA 2, HBD 1, PSA 35.58, QED 0.63
Compound (SMILES): O=C1Nc2ccc(Br)cc2C12NNc1ccccc1O2
InChIKey: LPLIRDQZBOMOQI-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 332.16, ALogP 2.56, HBA 4, HBD 3, PSA 62.39, QED 0.69