lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)N1N=C(c2ccco2)CC1c1ccco1
InChIKey: ZYQGYKHIXASKDI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 280.31, ALogP 1.98, HBA 5, HBD 0, PSA 76.02, QED 0.86
Compound (SMILES): CCn1c(N)c(C(N)=O)sc1=S
InChIKey: RXDZEBJWHTXTRV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 203.29, ALogP 0.98, HBA 5, HBD 2, PSA 74.04, QED 0.7
Compound (SMILES): NC(=S)N=Nc1c(O)n(Cc2ccccc2)c2ccccc12
InChIKey: KQFHBNWGAOWPRO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 310.38, ALogP 3.72, HBA 4, HBD 2, PSA 75.9, QED 0.57
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc2ccccc2n1
InChIKey: ZANGSEFVQZLLFD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.5, ALogP 4.12, HBA 6, HBD 1, PSA 72.92, QED 0.62
Compound (SMILES): COc1ccc(OCCOC(=O)c2ccc(-n3cnnn3)cc2)cc1
InChIKey: KYZWCDZDYKUNGR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.34, ALogP 1.91, HBA 8, HBD 0, PSA 88.36, QED 0.48
Compound (SMILES): COC(=O)CCC(=O)Oc1ccc(OC(=O)CCC(=O)OC)cc1
InChIKey: HGWYZYPWILFQJZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.31, ALogP 1.4, HBA 8, HBD 0, PSA 105.2, QED 0.52
Compound (SMILES): CC(C)(CCl)C(=O)Nc1ccc(Sc2ccc(F)cc2)cc1
InChIKey: BRIAXERVVRHNEK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 337.85, ALogP 5.18, HBA 2, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(Cc3cccn3C)n2C)s1
InChIKey: GQWYJOSUYLDQEF-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 377.5, ALogP 1.89, HBA 9, HBD 1, PSA 90.52, QED 0.63
Compound (SMILES): Cc1cccc(CN2C(=O)N/C(=C/c3ccc(C)s3)C2=O)c1
InChIKey: JRRQRJDUHNBPJW-OQLLNIDSSA-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 312.39, ALogP 3.46, HBA 3, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): Brc1ccc(-c2noc(-c3ccccn3)n2)o1
InChIKey: DBSUFYRXXVOXJQ-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 292.09, ALogP 3.15, HBA 5, HBD 0, PSA 64.95, QED 0.73
Compound (SMILES): CN(Cc1nc(O)c2ccccc2n1)Cc1nc(O)c2sccc2n1
InChIKey: PRMAQMUROUUURH-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 = 3154.8 nM (pChEMBL 5.5)
Descriptors: MW 353.41, ALogP 2.68, HBA 8, HBD 2, PSA 95.26, QED 0.58
Compound (SMILES): Cc1cc(O)nc(SCCOc2ccc3c(c2)CCC3)n1
InChIKey: RATNAGBBCKDEKK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.4, ALogP 3.15, HBA 5, HBD 1, PSA 55.24, QED 0.52
Compound (SMILES): COC(=O)c1sc(NC(=O)COc2ccccc2C)nc1C
InChIKey: GOMLDHOBJPWXNC-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 320.37, ALogP 2.56, HBA 6, HBD 1, PSA 77.52, QED 0.86
Compound (SMILES): O=C(NNC(=O)c1ccccn1)c1cccc([N+](=O)[O-])c1
InChIKey: AJGFPENPQSUXJX-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 286.25, ALogP 1.06, HBA 5, HBD 2, PSA 114.23, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)Cc2noc3ccccc23)c1
InChIKey: QWKZSVVDCYCSNO-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 266.3, ALogP 3.32, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CCc1c(C)nc(SCC(=O)N2C(C)CCCC2C)nc1O
InChIKey: AHTZKKXJJJAIHW-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 323.46, ALogP 2.93, HBA 5, HBD 1, PSA 66.32, QED 0.68
Compound (SMILES): O=C(Cn1cc2c(n1)CCCC2)Nc1ccccc1Br
InChIKey: LQCAYZNOICPVFL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.22, ALogP 3.16, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): CCOC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(O)nc3c2)cc1
InChIKey: ZOJZDPRLQIFCHK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.38, ALogP 2.25, HBA 6, HBD 3, PSA 121.38, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)N2CCN(Cc3ccccc3)CC2)cc1.Cl
InChIKey: WGYQTZIFVHZFSD-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 441.6, ALogP 2.88, HBA 4, HBD 0, PSA 60.93, QED 0.72
Compound (SMILES): CCc1cccc(NC(=O)Cc2cn(C)c3ccccc23)c1
InChIKey: VLQVVFAEEUTOKO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 292.38, ALogP 3.92, HBA 2, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): N=C1SCC(=O)N1c1ncc(Cc2cccc(Cl)c2)s1
InChIKey: BDMKQYJFAWVQOA-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 323.83, ALogP 3.4, HBA 5, HBD 1, PSA 57.05, QED 0.94
Compound (SMILES): COc1ccc(CCNC(=O)c2cc3c(F)cccc3s2)cc1OC
InChIKey: FUHYVVNCWFDQFD-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 359.42, ALogP 4.03, HBA 4, HBD 1, PSA 47.56, QED 0.72
Compound (SMILES): CN(C)C(=O)CCCc1nc(-c2ccc(Cl)cc2)no1
InChIKey: KENKKSBKFOICER-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 293.75, ALogP 2.8, HBA 4, HBD 0, PSA 59.23, QED 0.85
Compound (SMILES): COc1cccc(/C=C/C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIKey: JYYPSYNMAPZBIT-KPKJPENVSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 444.51, ALogP 2.67, HBA 6, HBD 1, PSA 102.01, QED 0.5
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc(N3CCCC3)cc2)c1C
InChIKey: YQZIOBPKZFHSML-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 324.42, ALogP 3.92, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): C=CCn1c(SC(C)C(=O)NCc2ccc3c(c2)OCO3)nnc1C1CCCCC1
InChIKey: KFKAQPLYDIYAAB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 428.56, ALogP 4.04, HBA 7, HBD 1, PSA 78.27, QED 0.51
Compound (SMILES): O=C1CCN(c2ccc([N+](=O)[O-])cc2F)CC1
InChIKey: BMXFDVAJYBTGRC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 238.22, ALogP 1.9, HBA 4, HBD 0, PSA 63.45, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCO)c2cc3c(s2)CCCC3)cc1
InChIKey: JXXGHQKTJBBKGU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.49, ALogP 3.12, HBA 4, HBD 1, PSA 57.61, QED 0.9
Compound (SMILES): CC(c1nnc(S)n1-c1ccc(Cl)cc1)N(C)C
InChIKey: BNCKTFLUZGKERK-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 282.8, ALogP 2.83, HBA 5, HBD 1, PSA 33.95, QED 0.88
Compound (SMILES): Cc1cccc(C(=O)n2c(=S)nc3ccccn32)c1
InChIKey: DMIQLNLROAFXQY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 269.33, ALogP 2.86, HBA 5, HBD 0, PSA 39.3, QED 0.64
Compound (SMILES): O=c1cc2c(nn1Cc1cccc(Cl)c1)-c1ccccc1CC2
InChIKey: FIFZSZJEABPAAQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.8, ALogP 3.71, HBA 3, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): Cc1ccccc1-n1c(=O)cc(N2CCc3ccccc32)[nH]c1=O
InChIKey: NQGPYHYIFMRUKJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.36, ALogP 2.53, HBA 4, HBD 1, PSA 58.1, QED 0.79
Compound (SMILES): CCC(=O)Nc1ccccc1C(=O)C(=O)Nc1ccccc1
InChIKey: MVRQBAMHKNQGCB-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 296.33, ALogP 2.86, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): CCCC(=O)NC(c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: HDENPXAEIHEJHC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.42, ALogP 3.92, HBA 6, HBD 2, PSA 105.36, QED 0.5
Compound (SMILES): Cc1ccn2c(-c3nnc(S)n3C)c(C)nc2c1
InChIKey: NBQHSULBLDPIBS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 259.34, ALogP 2.04, HBA 6, HBD 1, PSA 48.01, QED 0.68
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C)cc3)cc2)CC1
InChIKey: CLFNDGJOFKNWAA-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 337.42, ALogP 2.92, HBA 3, HBD 1, PSA 52.65, QED 0.94
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)N3CCCCC3)cc12
InChIKey: VKDOYLBYHSWAQQ-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 325.44, ALogP 4.02, HBA 4, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): CCOc1ccc2[nH]c(SCC(=O)OC)c([N+](=O)[O-])c2c1
InChIKey: UWKKSXZZUHALEQ-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 310.33, ALogP 2.74, HBA 6, HBD 1, PSA 94.46, QED 0.38
Compound (SMILES): O=C(NC(=S)Nc1ccc(Cc2ccncc2)cc1)c1ccccc1F
InChIKey: ZUGRSAHDXIMZBG-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 365.43, ALogP 3.94, HBA 3, HBD 2, PSA 54.02, QED 0.69
Compound (SMILES): CC(=O)c1ccccc1OCCCN1CCCCC1.O=C(O)C(=O)O
InChIKey: UKNUAUBVAQSEDJ-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 261.36, ALogP 3.14, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CC(C)c1ccc(NC(=O)c2snc3ccc(Cl)cc23)cc1
InChIKey: PCBCAVZEVSAGSR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.84, ALogP 5.33, HBA 3, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): CCOc1cc(/C=C2\C(=O)ON=C2C)ccc1OCc1ccccc1
InChIKey: KSNLKMALODNDCO-BOPFTXTBSA-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 337.38, ALogP 3.98, HBA 5, HBD 0, PSA 57.12, QED 0.59
Compound (SMILES): CCN(C(=O)CN1CCN(c2ccc(O)cc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: HYVHQTVPZMQYSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 478.55, ALogP 1.05, HBA 8, HBD 3, PSA 127.9, QED 0.46
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)NC(CC(C)C)C(=O)N3CCn4c3nc3ccccc34)ccc21
InChIKey: CIOYVIBZIJCHFZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 495.61, ALogP 2.69, HBA 6, HBD 1, PSA 104.61, QED 0.57
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1
InChIKey: FUIYIXDZTPMQEH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.89, ALogP 3.74, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): CC1=Nc2ccccc2/C1=C\c1nc(-c2ccc(F)cc2)oc1O
InChIKey: XLGVUVBZJBIFPZ-GDNBJRDFSA-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 320.32, ALogP 4.83, HBA 4, HBD 1, PSA 58.62, QED 0.74
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2ccc3c(=O)n(Cc4ccccc4OC)c(=S)[nH]c3c2)C1
InChIKey: YSBKFTJTLUTCQK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 481.57, ALogP 3.53, HBA 7, HBD 1, PSA 93.63, QED 0.43
Compound (SMILES): CCOc1cc(C(=O)NC(=S)Nc2cccnc2)cc(OCC)c1OCC
InChIKey: AIDBPLPYWNZHAQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.48, ALogP 3.4, HBA 6, HBD 2, PSA 81.71, QED 0.67
Compound (SMILES): O=C(Cn1ncc(N2CCCC2)c(Cl)c1=O)c1ccc(Cl)cc1
InChIKey: UBDPBJLBPJGYKZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.22, ALogP 3.03, HBA 5, HBD 0, PSA 55.2, QED 0.79
Compound (SMILES): CCc1ccc(CN(C)C(=O)CCc2nnc(-c3ccc(-c4ccccc4)cc3)o2)nc1
InChIKey: RCQSJYQKECLJGO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 426.52, ALogP 4.95, HBA 5, HBD 0, PSA 72.12, QED 0.4
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)C(=O)NC1=NN(c2ccccc2)C(=O)C1
InChIKey: HVLZJTHVKXQUHZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 392.24, ALogP 3.63, HBA 4, HBD 1, PSA 71, QED 0.86
Compound (SMILES): O=C(N/C(=C/c1ccc(Br)cc1)c1nc2ccccc2[nH]1)c1ccco1
InChIKey: WAJNGSGMCOPHFS-SFQUDFHCSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 19991 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.26, ALogP 4.85, HBA 3, HBD 2, PSA 70.92, QED 0.51
Compound (SMILES): O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(c2ccccc2Cl)CC1
InChIKey: QMTGJEPACBJRHG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 413.91, ALogP 2.19, HBA 4, HBD 0, PSA 60.93, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(S)=NC(C)CCC(C)C
InChIKey: XJIXBCUCRBQBJT-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 371.57, ALogP 3.77, HBA 3, HBD 2, PSA 61.77, QED 0.44
Compound (SMILES): Cc1ccn2cc(CCNC(=O)CC(C)(C)C)nc2c1
InChIKey: AVWJDJDRVXBAGO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.38, ALogP 2.74, HBA 3, HBD 1, PSA 46.4, QED 0.93
Compound (SMILES): N#Cc1ccc(CNc2cnccn2)cc1
InChIKey: IIMDIEHJPLKORA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 210.24, ALogP 1.96, HBA 4, HBD 1, PSA 61.6, QED 0.84
Compound (SMILES): Nc1nc(COc2ccc3ccccc3c2)cs1
InChIKey: RJXDEFFGHIEMFG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 256.33, ALogP 3.46, HBA 4, HBD 1, PSA 48.14, QED 0.78
Compound (SMILES): Cc1ccc(C)n1-c1ccc(-c2nnc3n2CCCCC3)s1
InChIKey: PSZXXYGMKXGLDM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.44, ALogP 4.14, HBA 5, HBD 0, PSA 35.64, QED 0.71
Compound (SMILES): CCCC1(c2ccccc2)NC(=O)N(CC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)C1=O
InChIKey: CBCRFDKZCLBYQX-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 425.49, ALogP 3.24, HBA 5, HBD 2, PSA 108.57, QED 0.38
Compound (SMILES): N#Cc1nc(COc2ccccc2Cl)oc1N1CCCCCC1
InChIKey: CQPFLIXTDZIYGV-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 331.8, ALogP 4.16, HBA 5, HBD 0, PSA 62.29, QED 0.84
Compound (SMILES): COCc1cc(C)nc(Nc2ccc(C)cc2C)c1C#N
InChIKey: STMMOTYDISGBFG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.36, ALogP 3.77, HBA 4, HBD 1, PSA 57.94, QED 0.93
Compound (SMILES): CCOC(=O)C(C)(C)N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: MVQBJPMUKCJWRA-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 475.35, ALogP 4.43, HBA 6, HBD 0, PSA 106.82, QED 0.32
Compound (SMILES): COC(=O)c1c(NS(=O)(=O)c2ccc3ccccc3c2)sc2c1CCCC2
InChIKey: INIWHBZGABIAAS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 401.51, ALogP 4.37, HBA 5, HBD 1, PSA 72.47, QED 0.66
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(Cl)nc1
InChIKey: RTGCRJSFORDNBF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 260.72, ALogP 2.71, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): NC(=O)c1ccc(Oc2ccc3ccc(=O)oc3c2)c([N+](=O)[O-])c1
InChIKey: LGDPQQMSPSWFCM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 326.26, ALogP 2.59, HBA 6, HBD 1, PSA 125.67, QED 0.45
Compound (SMILES): COc1cccc(N2CC(C(=O)Oc3ccc4ccccc4c3)CC2=O)c1
InChIKey: QKCYQCBOGVTJSO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.4, ALogP 3.81, HBA 4, HBD 0, PSA 55.84, QED 0.52
Compound (SMILES): C=CCSc1nc2ccccc2n1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIKey: JMBYFKBGOMJGFM-ZHACJKMWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 410.5, ALogP 4.69, HBA 7, HBD 0, PSA 62.58, QED 0.3
Compound (SMILES): Cc1ccc(CNC(=O)CSc2c3c(nc4cc(Cl)ccc24)CCCC3)o1
InChIKey: GBADDELXCWLZAN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.93, ALogP 5.08, HBA 4, HBD 1, PSA 55.13, QED 0.61
Compound (SMILES): O=C1CC(c2ccccc2)CC(=O)C1=CNC1CCCCCC1
InChIKey: QXSCANMFBZEKMJ-JXAWBTAJSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.43, ALogP 3.9, HBA 3, HBD 1, PSA 46.17, QED 0.52
Compound (SMILES): COc1ccc(/C=C2\SC(NCc3ccccc3)=NC2=O)cc1
InChIKey: SQIZTXJHAKRNIQ-WJDWOHSUSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 324.41, ALogP 3.46, HBA 4, HBD 1, PSA 50.69, QED 0.88
Compound (SMILES): Clc1ccc(OCCn2c(-c3ccco3)nc3ccccc32)cc1
InChIKey: PWVZMNQKHOKJHG-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 338.79, ALogP 5.03, HBA 4, HBD 0, PSA 40.19, QED 0.51
Compound (SMILES): COc1ccc(-c2c(C)oc3cc(O)cc(O)c3c2=O)cc1OC
InChIKey: OKMZAQXBYWZWCL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 328.32, ALogP 3.2, HBA 6, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1S(=O)(=O)N1CCCCC1
InChIKey: FPOABRCKGNMWSP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 478.53, ALogP 0.19, HBA 10, HBD 1, PSA 150.77, QED 0.46
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)N3CCCCC3)o2)cc1
InChIKey: QMGIRJRALLTTJE-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 329.4, ALogP 3.88, HBA 4, HBD 0, PSA 51.91, QED 0.81
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1
InChIKey: WMDLSPZOAUCNND-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.43, ALogP 2.61, HBA 5, HBD 2, PSA 93.73, QED 0.81
Compound (SMILES): O=C(NC(=S)Nc1ccc2oc(=O)ccc2c1)c1cccc(Cl)c1
InChIKey: PNXRXQQJTHQGLU-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 358.81, ALogP 3.57, HBA 4, HBD 2, PSA 71.34, QED 0.54
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1cnc2ccc(S(=O)(=O)N(C)CCC#N)cc2c1O
InChIKey: RGVBRHAPYVLDDO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 452.54, ALogP 3.14, HBA 6, HBD 1, PSA 114.6, QED 0.56
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/NNC(=O)c1ccccc1
InChIKey: CFWMLFFVTVMPFN-RVDMUPIBSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.36, ALogP 1.08, HBA 5, HBD 3, PSA 107.61, QED 0.42
Compound (SMILES): CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OS(=O)(=O)c4ccccc4)cc3)C(=N)N21
InChIKey: KVYQWKIWVRHNNI-GQECEEOXSA-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 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 490.54, ALogP 2.08, HBA 9, HBD 1, PSA 146.39, QED 0.39
Compound (SMILES): CCCn1c(SCC#N)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2
InChIKey: KGWCUXYHMVFKSA-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 365.5, ALogP 4.3, HBA 5, HBD 0, PSA 58.68, QED 0.6
Compound (SMILES): COc1ccc(Cc2nnc(NN)nc2O)cc1OC
InChIKey: CMIUTAGQLBFYSK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  15514 nM (pChEMBL 4.809000015258789)
Descriptors: MW 277.28, ALogP 0.47, HBA 8, HBD 3, PSA 115.41, QED 0.53
Compound (SMILES): COc1cccc(-c2cc(C(=O)Nc3ccccc3SC)no2)c1
InChIKey: JCZCHJNFGCTGQF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 340.4, ALogP 4.32, HBA 5, HBD 1, PSA 64.36, QED 0.7
Compound (SMILES): Oc1ccc(Br)cc1-c1cc(-c2ccccc2Cl)[nH]n1
InChIKey: MMLKBDGKQVDEEK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of N-terminal His6-tagged human 12/15-LOX using arachidonic acid as substrate by UV-visible spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 349.62, ALogP 4.87, HBA 2, HBD 2, PSA 48.91, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1nc(-c2ccccc2)cs1
InChIKey: YIIRFQMKDHEBDI-CMDGGOBGSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.35, ALogP 4.06, HBA 4, HBD 1, PSA 55.13, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2ccccn2)cc1
InChIKey: YERVUXCUVBERMZ-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 407.47, ALogP 2.3, HBA 6, HBD 1, PSA 82.97, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)CCSCCC(=O)Nc2ccc(C)c(C)c2)cc1C
InChIKey: DUPVEBWDOYBBAE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 384.55, ALogP 5.01, HBA 3, HBD 2, PSA 58.2, QED 0.63
Compound (SMILES): CCOC(=O)c1csc(NC(=O)c2cc3ccccc3o2)n1
InChIKey: KPYBHLHUHFTBGR-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 316.34, ALogP 3.32, HBA 6, HBD 1, PSA 81.43, QED 0.75
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(Br)cc1C
InChIKey: QXTBHPICDKYFON-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 320.19, ALogP 4.02, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): Cl.O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1cccc(C(F)(F)F)c1
InChIKey: KDKQQEFJTXVJSV-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 = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 431.38, ALogP 4.48, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): CC(C)(C)C1CCC(=NNC(=O)c2cc(-c3ccccc3)[nH]n2)CC1
InChIKey: ZGICVJUUWOLJRI-PGMHBOJBSA-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 338.46, ALogP 4.4, HBA 3, HBD 2, PSA 70.14, QED 0.81
Compound (SMILES): COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1CCOCC1
InChIKey: SAPNDXAWFRWBHK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.45, ALogP 2.23, HBA 6, HBD 2, PSA 89.13, QED 0.74