lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CN2CCN(c3ccccc3)CC2)cc1
InChIKey: NEJZIGDALOLDGN-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 337.42, ALogP 2.65, HBA 4, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): Cn1cc(CN2CCN(c3ccccc3)CC2)c2ccccc21
InChIKey: MOQCKKLCFQKGQK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 305.42, ALogP 3.5, HBA 3, HBD 0, PSA 11.41, QED 0.73
Compound (SMILES): CC1(C(=O)OCC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)CC1(Cl)Cl
InChIKey: GFEGOAGXKHSAFX-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 421.25, ALogP 4.15, HBA 5, HBD 1, PSA 68.29, QED 0.58
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: XHTHMZFBLNIKJC-SNAWJCMRSA-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 259.18, ALogP 2.28, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCC(C)CC2)cc1Cl
InChIKey: LVXIYYODPUOUTB-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 374.89, ALogP 2.23, HBA 4, HBD 0, PSA 66.92, QED 0.79
Compound (SMILES): CCOc1cc(C(=O)NCc2nnc(SCC(=O)OC)n2C)cc(OCC)c1OCC
InChIKey: FBKXNYCVNSYGPT-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki > 66700 nM (pChEMBL 4.176000118255615)
Descriptors: MW 452.53, ALogP 2.21, HBA 10, HBD 1, PSA 113.8, QED 0.38
Compound (SMILES): COc1ccc(CCN(C)C2CCCN(S(=O)(=O)C(C)C)C2)cc1OC
InChIKey: VVZJDGOCGWUSPU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 384.54, ALogP 2.38, HBA 5, HBD 0, PSA 59.08, QED 0.69
Compound (SMILES): O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1
InChIKey: PMHHAVCKLSGQFE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 419.92, ALogP 3.74, HBA 5, HBD 3, PSA 96.01, QED 0.54
Compound (SMILES): N#C/C(=C/c1cccnc1)c1ccccc1
InChIKey: OSDJNRJWFCHJNQ-ZROIWOOFSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 206.25, ALogP 3.15, HBA 2, HBD 0, PSA 36.68, QED 0.71
Compound (SMILES): CCOc1ccc(OCC)c(NS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)c1
InChIKey: UBYZVHULCPQFSV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.47, ALogP 4.25, HBA 6, HBD 1, PSA 90.66, QED 0.61
Compound (SMILES): O=C(Nc1cccnc1)Nc1ccc(Br)cc1Cl
InChIKey: CLEPOBYKPOEYGC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.58, ALogP 4.14, HBA 2, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): CCOc1ccc2ncc(S(=O)(=O)c3ccc(C)c(C)c3)c(O)c2c1
InChIKey: FUYYEYHYTYDFFI-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.43, ALogP 3.79, HBA 5, HBD 1, PSA 76.49, QED 0.77
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cn2)CC1
InChIKey: NJQCEQRGDRYPPX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 330.82, ALogP 2.74, HBA 4, HBD 1, PSA 48.47, QED 0.94
Compound (SMILES): O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCc1ccc(F)cc1
InChIKey: QYQYCUZKCJMDEG-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 477.49, ALogP 2.18, HBA 5, HBD 2, PSA 108.72, QED 0.47
Compound (SMILES): Cc1ccc(SCCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1
InChIKey: MCHRSOYTQMLIPO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.3, ALogP 4.36, HBA 5, HBD 1, PSA 68.29, QED 0.55
Compound (SMILES): Cn1nccc1C(=O)N1CCc2c([nH]c3ccccc23)C1c1ccc(F)cc1
InChIKey: REFQCPXPEWFTKN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.42, ALogP 3.83, HBA 3, HBD 1, PSA 53.92, QED 0.58
Compound (SMILES): C[C@@H]1NC(=O)/C(=C\c2ccccc2Br)NC1=O
InChIKey: DCGMYNCGOUEULX-FSEMZKDTSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 295.14, ALogP 1.42, HBA 2, HBD 2, PSA 58.2, QED 0.77
Compound (SMILES): CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: OGIHZFHPHPPQDP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 433.96, ALogP 3.1, HBA 4, HBD 0, PSA 60.93, QED 0.75
Compound (SMILES): O=C(CC1NC(=O)NC1=O)Nc1ccccc1
InChIKey: CLXCRCMVXJEEFP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 233.23, ALogP 0.22, HBA 3, HBD 3, PSA 87.3, QED 0.65
Compound (SMILES): CCN(CC(=O)NC(C)C)Cc1nc(O)c2c3c(sc2n1)CCC3
InChIKey: OWOQPMSOBMLOQB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 348.47, ALogP 2.23, HBA 6, HBD 2, PSA 78.35, QED 0.84
Compound (SMILES): Fc1ccc(-c2onc3ccc(C4OCCO4)cc23)cc1
InChIKey: OSJBBSMIHCPHSS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 285.27, ALogP 3.68, HBA 4, HBD 0, PSA 44.49, QED 0.72
Compound (SMILES): O=C(NC1CCCC1)C1CC(=O)N(CCc2ccccc2)C1
InChIKey: BRCYTCYEUMUOSY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.4, ALogP 2.14, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): Cc1nn(C(C)(C)C)c(OC(=O)c2ccc3c(c2)OCO3)c1Sc1ccccc1
InChIKey: ZDHSCSYVHBENQJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.5, ALogP 5.05, HBA 7, HBD 0, PSA 62.58, QED 0.56
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1cccnc1)c1ccc(Cl)cc1
InChIKey: YNBUSMMFDYEUSG-AOQMIGQVSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.87, ALogP 5.03, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CCC1CCCCN1C(=O)CCc1nnc(Cc2c[nH]c3ccccc23)o1
InChIKey: WHRYYGXCRDDCIA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.47, ALogP 3.87, HBA 4, HBD 1, PSA 75.02, QED 0.72
Compound (SMILES): CCCC(=O)Nc1nc2ccc(NC(=O)c3ccc(Br)o3)cc2s1
InChIKey: SLDVJBIPWVLAQQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.28, ALogP 4.64, HBA 5, HBD 2, PSA 84.23, QED 0.64
Compound (SMILES): Cc1cccc(OC(=O)CN2C(=O)C3C4CCC(C4)C3C2=O)c1C
InChIKey: MGKIYAJHDODEFI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.38, ALogP 2.24, HBA 4, HBD 0, PSA 63.68, QED 0.49
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: YATZHBUNHHTTJA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 510.35, ALogP 4.55, HBA 7, HBD 2, PSA 119, QED 0.34
Compound (SMILES): CNC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C
InChIKey: OARSCXSYJUMDMB-JTQLQIEISA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.41, ALogP 1.26, HBA 5, HBD 3, PSA 113.18, QED 0.68
Compound (SMILES): CC(C)CN=C(S)N(CCCN(C)C)Cc1cc2cc3c(cc2nc1O)OCCO3
InChIKey: KUOCTRSYNGFSAK-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 432.59, ALogP 3.41, HBA 6, HBD 2, PSA 70.42, QED 0.38
Compound (SMILES): C=CCNC(=O)CSc1nnc(-c2cccs2)o1
InChIKey: GXEMAEDTXXVRPD-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 281.36, ALogP 2.19, HBA 6, HBD 1, PSA 68.02, QED 0.65
Compound (SMILES): COc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc(OC)c1OCCOc1ccc(C)cc1
InChIKey: JVELBKJSYNGPNU-LECIVKJOSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 544.61, ALogP 3.09, HBA 10, HBD 1, PSA 139.94, QED 0.39
Compound (SMILES): CCOc1ccc(C(=O)NCC(c2cccs2)N(C)C)cc1OCC
InChIKey: UEPVIJALPKDXKY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.5, ALogP 3.58, HBA 5, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): Cc1cccc(N2CCN(S(=O)(=O)c3ccc(-c4cnc(C5CC5)o4)cc3)CC2)c1C
InChIKey: ROGUCMMOKJKLLX-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 437.57, ALogP 4.35, HBA 5, HBD 0, PSA 66.65, QED 0.59
Compound (SMILES): CCS(=O)(=O)N1CCN(c2ccccc2F)CC1
InChIKey: JLVKSJCRGXECRT-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 272.35, ALogP 1.3, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)Nc2cc3oc4ccccc4c3cc2OC)cc1
InChIKey: YQLKEMGZLVQHTN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 362.39, ALogP 5.25, HBA 4, HBD 2, PSA 72.73, QED 0.52
Compound (SMILES): CCCCc1c(O)nc(SC2CC(=O)N(c3ccc(C(=O)OCC)cc3)C2=O)nc1O
InChIKey: FPGIEPAUANAEKH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 445.5, ALogP 2.83, HBA 9, HBD 2, PSA 129.92, QED 0.36
Compound (SMILES): CSc1ccc(CNC2CC2)cc1.Cl
InChIKey: ZDEFLGGQUOFZLP-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 193.31, ALogP 2.66, HBA 2, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): CCSC1=C(C#N)C(c2cccc(Br)c2)CC(=O)N1
InChIKey: RHUOBJBCRKFBKY-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 337.24, ALogP 3.54, HBA 3, HBD 1, PSA 52.89, QED 0.92
Compound (SMILES): O=C(NCC1(N2CCOCC2)CCCCC1)c1ccccc1Br
InChIKey: BRFGPMPRSBXQGD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 381.31, ALogP 3.21, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(Cn3cnc4ccccc43)o2)cc1
InChIKey: CLSFRRNGXVOEMO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 380.43, ALogP 3.45, HBA 8, HBD 0, PSA 83.04, QED 0.36
Compound (SMILES): Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: LZFOBWKUYWVRSW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 478.04, ALogP 4.28, HBA 5, HBD 2, PSA 92.5, QED 0.55
Compound (SMILES): CCOc1ccccc1NC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIKey: UUIQVKLKKMXJLU-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 334.4, ALogP 2.9, HBA 4, HBD 2, PSA 84.5, QED 0.88
Compound (SMILES): COc1cccc(NC(=O)C(=O)NCCc2csc(-c3ccc(C(F)(F)F)cc3)n2)c1
InChIKey: JSPVULGRESAMHV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 449.45, ALogP 4.13, HBA 5, HBD 2, PSA 80.32, QED 0.55
Compound (SMILES): Cc1ccc(/C=C(\C#N)C(=O)NC(C)C)o1
InChIKey: YDOALZAICDMMBZ-UXBLZVDNSA-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 218.26, ALogP 2.02, HBA 3, HBD 1, PSA 66.03, QED 0.62
Compound (SMILES): CCC(CO)NCC(O)COCc1ccc2c(c1)OCO2
InChIKey: ZXDVIZWTYWCKTO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.35, ALogP 0.65, HBA 6, HBD 3, PSA 80.18, QED 0.62
Compound (SMILES): CC(C)CNc1nc(S(=O)(=O)c2ccccc2)c(Cl)s1
InChIKey: WPAONJKDYDHNOL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 330.86, ALogP 3.7, HBA 5, HBD 1, PSA 59.06, QED 0.91
Compound (SMILES): CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccc2c(c1)OCCO2
InChIKey: BOCOGWLBNBYJNH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 397.43, ALogP 2.52, HBA 5, HBD 2, PSA 96.97, QED 0.78
Compound (SMILES): Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)no1
InChIKey: CYXDZJBHXVMVHX-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 281.66, ALogP 2.8, HBA 5, HBD 1, PSA 98.27, QED 0.69
Compound (SMILES): O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/NN1CCCCC1c1cccnc1
InChIKey: UCKILGJSJQZBJF-SAPNQHFASA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 407.5, ALogP 2.45, HBA 6, HBD 2, PSA 77.57, QED 0.46
Compound (SMILES): CCN(CC)CCCNC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIKey: COOSCGIMHKCXHY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.54, ALogP 4.16, HBA 6, HBD 1, PSA 58.12, QED 0.35
Compound (SMILES): Cc1cccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)c1O
InChIKey: DCRITJZEEPMRKL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 314.29, ALogP 2.47, HBA 6, HBD 1, PSA 82.06, QED 0.69
Compound (SMILES): CCC(=O)Oc1cc(C(C)(C)C)cc2cc(-c3nc(-c4ccc(OC)cc4OC)no3)c(=O)oc12
InChIKey: IYCUPNLXGQHUEX-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 478.5, ALogP 5.14, HBA 9, HBD 0, PSA 113.89, QED 0.21
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N1CCc2ccccc21
InChIKey: VANMGDKLUBHVAW-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 375.52, ALogP 3, HBA 3, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): CCOc1cc(/C=C2/N=C(C)C(C(=O)OC)=C2O)ccc1O
InChIKey: GINURDVDYLSAAK-YRNVUSSQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 303.31, ALogP 2.59, HBA 6, HBD 2, PSA 88.35, QED 0.83
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1CCCC(=O)N1CCCC1)NCc1ccco1
InChIKey: BHQJONRGUZJZMA-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 454.55, ALogP 2.8, HBA 7, HBD 1, PSA 97.44, QED 0.39
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)c3cc(Br)cnc3N)CC2)cc1
InChIKey: OXDHCVGJJYOGNU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 427.32, ALogP 1.95, HBA 6, HBD 1, PSA 88.76, QED 0.8
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CCCCCc1nnc(S)o1
InChIKey: LRBIBIPTPWBFOJ-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 367.43, ALogP 3.52, HBA 6, HBD 1, PSA 76.3, QED 0.41
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NC(C)c2ccccc2)C(=O)CO3)CC1
InChIKey: UJESAPKKJBGEEJ-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 471.58, ALogP 2.71, HBA 5, HBD 1, PSA 96.02, QED 0.7
Compound (SMILES): O=c1c2ccccc2nnn1CSc1ccccc1
InChIKey: RKBCQNQBEDNFSM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 269.33, ALogP 2.54, HBA 5, HBD 0, PSA 47.78, QED 0.69
Compound (SMILES): CC(C)(C)c1nnc(NC(=O)CCn2cnc3ccccc3c2=O)s1
InChIKey: ATOWUYYBJVGZJH-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 357.44, ALogP 2.57, HBA 7, HBD 1, PSA 89.77, QED 0.77
Compound (SMILES): O=C(COc1ccc([N+](=O)[O-])cc1)NNC(=O)Nc1cccc(F)c1
InChIKey: XEJXPRINHUVKNO-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 348.29, ALogP 1.97, HBA 5, HBD 3, PSA 122.6, QED 0.56
Compound (SMILES): CCC1=NN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C(O)(C(C)(C)C)C1
InChIKey: NFRZVSOKIXLQQY-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 333.39, ALogP 2.87, HBA 5, HBD 1, PSA 96.04, QED 0.68
Compound (SMILES): O=C(c1c(F)c(F)c(F)c(F)c1F)N1CCc2ccccc21
InChIKey: IFBONPGCXOARNV-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 313.23, ALogP 3.59, HBA 1, HBD 0, PSA 20.31, QED 0.45
Compound (SMILES): COc1cccc(OC)c1-c1nn2c(-c3ccccc3Cl)nnc2s1
InChIKey: CYWYAAPWVQSDNJ-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 372.84, ALogP 4.19, HBA 7, HBD 0, PSA 61.54, QED 0.54
Compound (SMILES): O=C(CN1CCC(O)(c2cccc(F)c2)CC1)NCCc1c[nH]c2ccccc12
InChIKey: ORDLEVWTUCIPAA-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 395.48, ALogP 2.95, HBA 3, HBD 3, PSA 68.36, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)c3ccccc3n3nncc23)c(OC)c1
InChIKey: JQNWOFMUDUPVQJ-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 379.38, ALogP 1.7, HBA 8, HBD 1, PSA 99.75, QED 0.57
Compound (SMILES): O=C(NNC1=Nc2ccccc2SC1)c1ccc(Cl)cc1
InChIKey: IENXZUWRUBNESG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 317.8, ALogP 3.41, HBA 4, HBD 2, PSA 53.49, QED 0.79
Compound (SMILES): O=C(COC(=O)/C=C/c1nc2ccccc2s1)Nc1cccc(Cl)c1Cl
InChIKey: YOWMWVQKGIISQK-CMDGGOBGSA-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 407.28, ALogP 4.8, HBA 5, HBD 1, PSA 68.29, QED 0.49
Compound (SMILES): Cc1nccc(-c2sc(-c3cccs3)nc2C)n1
InChIKey: XNBZHZUOHMKIBH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 273.39, ALogP 3.95, HBA 5, HBD 0, PSA 38.67, QED 0.71
Compound (SMILES): COC(=O)C(C)Sc1nnc(Cc2cc(O)nc(O)n2)n1-c1ccc(Cl)cc1
InChIKey: MRCNDDUCNRIRIX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 421.87, ALogP 2.37, HBA 10, HBD 2, PSA 123.25, QED 0.46
Compound (SMILES): Oc1c2c(nc3c(-c4ccc(Cl)cc4)cnn13)CCCC2
InChIKey: GWWIKIUVSZYLLC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 299.76, ALogP 3.63, HBA 4, HBD 1, PSA 50.42, QED 0.75
Compound (SMILES): CCOc1cc(-c2nc(-c3ccc(-c4ccc(C)cc4)nc3OC)no2)cc(OCC)c1OCC
InChIKey: OFYZQYAMWGFFBD-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 475.55, ALogP 5.98, HBA 8, HBD 0, PSA 88.73, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)NC(c3nc4ccccc4[nH]3)C(C)C)CC2)cc1
InChIKey: MSNZOCOWBNVDLX-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 470.6, ALogP 3.49, HBA 5, HBD 2, PSA 104.39, QED 0.55
Compound (SMILES): Cc1nnc(Sc2cc(NCCO)c([N+](=O)[O-])c3nonc23)s1
InChIKey: ZHFIGTWQYGBRDE-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 6116.25 nM (pChEMBL 5.210000038146973)
Descriptors: MW 354.37, ALogP 1.85, HBA 11, HBD 2, PSA 140.1, QED 0.5
Compound (SMILES): CCOC(=O)c1c(SCC(=O)Nc2nccs2)nc(C)c(C)c1C
InChIKey: JHZGWUMNYTYTDU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 365.48, ALogP 3.37, HBA 7, HBD 1, PSA 81.18, QED 0.62
Compound (SMILES): CC(C)Oc1ccc(CNC(=O)CN2C(=O)c3cccnc3Oc3ccc(Cl)cc32)cc1
InChIKey: ACBQVUUGZJLSLZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 451.91, ALogP 4.59, HBA 5, HBD 1, PSA 80.76, QED 0.59
Compound (SMILES): CCCCOC(=O)c1ccc(NS(=O)(=O)c2cc(-c3nnnn3CC)ccc2OC)cc1
InChIKey: NSXFJCDSAKVHQG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 459.53, ALogP 3.13, HBA 9, HBD 1, PSA 125.3, QED 0.36
Compound (SMILES): N#Cc1ccc(N2CCc3ccccc3C2)c([N+](=O)[O-])c1
InChIKey: DQKZOKFHFAVVHO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.3, ALogP 3.03, HBA 4, HBD 0, PSA 70.17, QED 0.63
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc(OC)c1
InChIKey: TUHLQMGQKSCTOH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 350.4, ALogP 2.46, HBA 5, HBD 2, PSA 93.73, QED 0.83
Compound (SMILES): COc1cccc(/C=C/C(=O)Nc2cccc(C(C)=O)c2)c1OC
InChIKey: CJLHFBKWIUHEQB-ZHACJKMWSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 325.36, ALogP 3.56, HBA 4, HBD 1, PSA 64.63, QED 0.65
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)NC(=O)/C(=C/c2ccccc2)S3)CC1
InChIKey: IHSGWBYMRMKWDQ-UYRXBGFRSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 29691 nM (pChEMBL 4.53000020980835)
Descriptors: MW 379.49, ALogP 3.16, HBA 4, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): Cc1cc(C(=O)NCC(C)(C)N2CCOCC2)c(C)o1
InChIKey: IJFRBJJJCARSRH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 280.37, ALogP 1.74, HBA 4, HBD 1, PSA 54.71, QED 0.91
Compound (SMILES): CCOc1cc(NC(=O)CCl)c(OCC)cc1NC(C)=O
InChIKey: VMSPWROLODMIKU-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 314.77, ALogP 2.62, HBA 4, HBD 2, PSA 76.66, QED 0.76
Compound (SMILES): CN(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccc(F)cc1
InChIKey: NRMIDLYWEZDOJG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 328.41, ALogP 1.85, HBA 3, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): O=C(Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: DWIJPRWALNBUBP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 478.89, ALogP 5.15, HBA 7, HBD 1, PSA 110.74, QED 0.31
Compound (SMILES): Cc1cc(C)cc(N2C(=O)CC(N3CCOCC3)C2=O)c1
InChIKey: YTVXTYTUNWZBPD-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 288.35, ALogP 1.27, HBA 4, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): CCCCN1CN=C(S)N(CCc2ccc(OCC)c(OCC)c2)C1
InChIKey: QATJGCZZDUZVSN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.54, ALogP 3.65, HBA 5, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): COCCCN=C(S)NCCc1ccc(F)cc1
InChIKey: MCLIBSJREPHYBB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 270.37, ALogP 2.28, HBA 2, HBD 2, PSA 33.62, QED 0.34