lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)NCC2CCCO2)n1C
InChIKey: FXAHGECIXHFEFQ-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 336.42, ALogP 1.77, HBA 7, HBD 1, PSA 82.18, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2ccccc2)C(C)C)cc1
InChIKey: IPKYAISLSVOYDX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 303.43, ALogP 3.59, HBA 2, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)c2cc(-c3cccs3)nn2-c2cccc(Cl)c2)c1
InChIKey: VGMIGXCDNGIWSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 487.01, ALogP 4.76, HBA 6, HBD 1, PSA 84.3, QED 0.43
Compound (SMILES): COCc1n[nH]c2c1C(c1c(F)cccc1Cl)C(C#N)=C(N)O2
InChIKey: OWFZDMNTXFSBGZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 334.74, ALogP 2.57, HBA 5, HBD 2, PSA 96.95, QED 0.9
Compound (SMILES): COC(=O)c1ccc(CN2CCC(CO)(Cc3cccc(OC)c3)CC2)cc1
InChIKey: QYVNWCZAHFKWMH-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 383.49, ALogP 3.3, HBA 5, HBD 1, PSA 59, QED 0.74
Compound (SMILES): COCCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1ccc(OCc2ccccc2)c(OC)c1
InChIKey: ILFVRCNOSVMPSZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 496.59, ALogP 4.11, HBA 8, HBD 0, PSA 86.66, QED 0.38
Compound (SMILES): Cc1ccc2nc3c(cc(C#N)c(=O)n3-c3nnc(SCc4ccccc4Cl)s3)c(=O)n2c1
InChIKey: OSZBQBXKZMGCHM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 492.97, ALogP 3.98, HBA 10, HBD 0, PSA 105.94, QED 0.28
Compound (SMILES): CCCSc1ncnc2c1oc1ccccc12
InChIKey: UNZYOAYVRNIAPC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 244.32, ALogP 3.88, HBA 4, HBD 0, PSA 38.92, QED 0.52
Compound (SMILES): COc1ccc(-c2csc(NC(=O)CS(=O)(=O)c3ccccc3)n2)cc1
InChIKey: NDHSMBKOQOGBBA-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 388.47, ALogP 3.23, HBA 6, HBD 1, PSA 85.36, QED 0.7
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2ccccc12)C(C)C.O=CO
InChIKey: NHTKUIKCMPKIAX-GQRDWQEESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 424.55, ALogP 2.52, HBA 4, HBD 3, PSA 90.54, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc2ccccc2n1
InChIKey: JEFPDBUSJLRDRJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 409.51, ALogP 3.97, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): O=C(COC(=O)c1ccccc1O)NCc1ccc2c(c1)OCO2
InChIKey: UFEPFBQCQVTLRI-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 329.31, ALogP 1.59, HBA 6, HBD 2, PSA 94.09, QED 0.81
Compound (SMILES): O=C(CCN1CCN(c2ccccc2)CC1)Nc1cccc(Br)c1
InChIKey: SRRFEVJPZKLVDJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.31, ALogP 3.6, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)o1
InChIKey: KTPVZAAOZCLGTA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 382.44, ALogP 3.59, HBA 4, HBD 1, PSA 79.62, QED 0.75
Compound (SMILES): CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(F)cc2F)CC1
InChIKey: VRFVNCZNSRPPJX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 478.57, ALogP 3.14, HBA 5, HBD 1, PSA 72.96, QED 0.71
Compound (SMILES): CCn1c(COc2ccccc2C)nnc1SCC(=O)N1CCCCC1
InChIKey: RPTCMSMAQRLWHJ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 374.51, ALogP 3.29, HBA 6, HBD 0, PSA 60.25, QED 0.7
Compound (SMILES): CC1CCCCC1NC(=O)CN(C)S(=O)(=O)c1cccc2nsnc12
InChIKey: ZENPRLSFFUVCDI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 382.51, ALogP 2.01, HBA 6, HBD 1, PSA 92.26, QED 0.85
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2C)c1
InChIKey: JMTREWREMVTXTO-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 339.42, ALogP 2.97, HBA 5, HBD 1, PSA 63.99, QED 0.59
Compound (SMILES): Cn1nnc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc21
InChIKey: RLQPVEDWYOETCG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 310.31, ALogP 1.63, HBA 6, HBD 1, PSA 78.27, QED 0.8
Compound (SMILES): CC(C)(CNC(=O)c1ccc(Br)o1)N1CCOCC1
InChIKey: CJXONFPOXKXNBZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 331.21, ALogP 1.88, HBA 4, HBD 1, PSA 54.71, QED 0.92
Compound (SMILES): c1ccc2c(NC3CC3)nc(-c3ccoc3)nc2c1
InChIKey: NLSDFRVYVAISOU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 251.29, ALogP 3.46, HBA 4, HBD 1, PSA 50.95, QED 0.77
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(OC(=O)c3ccco3)c2)cc1
InChIKey: RSOPZEMSPQNKTO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.33, ALogP 3.76, HBA 5, HBD 1, PSA 77.77, QED 0.57
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=S)NC(=O)Cc2ccccc2)cc1
InChIKey: KAHBTDGMUYLGIF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 377.49, ALogP 1.99, HBA 4, HBD 2, PSA 78.51, QED 0.78
Compound (SMILES): COc1ccc(Cc2nnc(NC(=O)c3ccccc3[N+](=O)[O-])s2)cc1
InChIKey: OOTABKYAQPDVJM-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 370.39, ALogP 3.3, HBA 7, HBD 1, PSA 107.25, QED 0.53
Compound (SMILES): CC1CN(C(=O)C2CCCCC2)C(C)CN1C(=O)C1CCCCC1
InChIKey: XBBCGVBLJDTZFW-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 334.5, ALogP 3.59, HBA 2, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): CCc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(C(C)(C)C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: MYGRUOCPDVHFGR-VMPREFPWSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  37000 nM (pChEMBL 4.432000160217285)
Descriptors: MW 517.69, ALogP 6.74, HBA 3, HBD 1, PSA 74.68, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)c2ccc3oc(=O)c(S(=O)(=O)c4ccc(F)cc4)cc3c2)cc1OC
InChIKey: KXSYBKYMMUJKRM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 483.47, ALogP 4.03, HBA 7, HBD 1, PSA 111.91, QED 0.33
Compound (SMILES): Cc1cccc(NC(=O)c2[nH]nc([N+](=O)[O-])c2Br)c1C
InChIKey: GMZBMDOUZLUAMY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.15, ALogP 2.95, HBA 4, HBD 2, PSA 100.92, QED 0.66
Compound (SMILES): C=C(C)C1CC=C(CN2CCN(Cc3ccccc3)CC2)CC1
InChIKey: OWKZMPVHIVLZEX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.49, ALogP 4.11, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC[C@@]2(CCN(c3ccccn3)C2)C1
InChIKey: GEDXJGPXSZKKNW-IBGZPJMESA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.43, ALogP 2.82, HBA 5, HBD 0, PSA 62.47, QED 0.84
Compound (SMILES): O=C(NC(=S)Nc1ccc(F)cc1)c1ccc2c(c1)OCCO2
InChIKey: YGFFRSMVZBWZAC-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 332.36, ALogP 2.72, HBA 4, HBD 2, PSA 59.59, QED 0.83
Compound (SMILES): Cc1ccc(C)c(C(NC(=O)COc2ccc(Cl)cc2[N+](=O)[O-])c2ccccc2)c1
InChIKey: ZEDKNEZVAMPCQK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.88, ALogP 5.15, HBA 4, HBD 1, PSA 81.47, QED 0.42
Compound (SMILES): CC1CC(C)CN(C(=O)c2ccc3c(=O)n(Cc4ccc5c(c4)OCO5)c(=S)[nH]c3c2)C1
InChIKey: DJRSZCYEBAEORN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 451.55, ALogP 3.95, HBA 6, HBD 1, PSA 76.56, QED 0.61
Compound (SMILES): Cc1cc(Nc2ccc(C)c(Cl)c2)n2nc(Cc3ccccc3)nc2n1
InChIKey: VTJLBVUWSOSTLL-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 363.85, ALogP 4.73, HBA 5, HBD 1, PSA 55.11, QED 0.57
Compound (SMILES): O=C(O)Cc1sc(Nc2ccc(F)cc2)nc1-c1cccs1
InChIKey: ZDEZJQADCAKSPF-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 334.4, ALogP 4.38, HBA 5, HBD 2, PSA 62.22, QED 0.73
Compound (SMILES): CC1=NN(C(C#N)c2ccccc2C)C(C)(C)C1
InChIKey: SUXSLOMDLODMLH-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 241.34, ALogP 3.42, HBA 3, HBD 0, PSA 39.39, QED 0.8
Compound (SMILES): N#C/C(=C\c1ccc([N+](=O)[O-])cc1)c1nc(C2CC2)cs1
InChIKey: PZDYZOBOEJSNRW-KPKJPENVSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 297.34, ALogP 3.99, HBA 5, HBD 0, PSA 79.82, QED 0.49
Compound (SMILES): O=C(CSCc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: UDHSRZQYZHSBCD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 453.03, ALogP 4.78, HBA 4, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): COc1cccc(N2CCN(C(=O)c3cc4c(OC)c(OC)c(OC)cc4[nH]3)CC2)c1
InChIKey: QXDCXPDGAJFXHA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 425.49, ALogP 3.16, HBA 6, HBD 1, PSA 76.26, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)N2CCC3(CC2)CCN(C(=O)c2csnn2)CC3)cc1
InChIKey: PJSFQQGIMKPWPZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.52, ALogP 3.1, HBA 6, HBD 1, PSA 87.66, QED 0.83
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CSc1nc2cccnc2[nH]1
InChIKey: TXTXVSHQJWVJAF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 356.41, ALogP 2.87, HBA 6, HBD 2, PSA 96.97, QED 0.52
Compound (SMILES): COc1ccc(C2C(C(=O)c3ccccc3)=C(O)C(=O)N2C)cc1
InChIKey: DWKQDINCPHPEIM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.35, ALogP 2.9, HBA 4, HBD 1, PSA 66.84, QED 0.88
Compound (SMILES): Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2Cc2ccco2)cc1
InChIKey: LPOKFBQPZOCLMH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 492.56, ALogP 4.31, HBA 9, HBD 1, PSA 100.64, QED 0.35
Compound (SMILES): N#Cc1ccc(COc2cccc3cccnc23)cc1
InChIKey: XSFRFSZCFKYBAZ-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 260.3, ALogP 3.69, HBA 3, HBD 0, PSA 45.91, QED 0.72
Compound (SMILES): CCCSc1nnc(CSc2nc(C)cc(C)n2)n1C
InChIKey: PBUBDIIWGLMBOB-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 309.46, ALogP 3.02, HBA 7, HBD 0, PSA 56.49, QED 0.6
Compound (SMILES): CC(C)COc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)O)cc1
InChIKey: FFYWPJOLJWMFKQ-WOJGMQOQSA-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 384.39, ALogP 3.49, HBA 5, HBD 2, PSA 118.77, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)CC2Sc3ccccc3NC2=O)c(Br)c1
InChIKey: RPLDIBCASWWNKN-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 391.29, ALogP 4.2, HBA 3, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): COc1ccc(C2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1
InChIKey: DWKMMYWPFPATSH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 506.54, ALogP 4.22, HBA 9, HBD 1, PSA 115.26, QED 0.49
Compound (SMILES): Clc1ccccc1CSc1nnc(/C=C/c2ccccc2)o1
InChIKey: NIDSYCJILKJDNL-ZHACJKMWSA-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 328.82, ALogP 5.19, HBA 4, HBD 0, PSA 38.92, QED 0.6
Compound (SMILES): CC(C)C[C@@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)NC(=O)[C@@H]1CNCC[C@H]1NC(=O)C[C@H](CCCN)NC(=O)C[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CNCC[C@H]1N
InChIKey: GKIKSBGAFLCOJZ-QDIQPRHUSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 869.08, ALogP -0.02, HBA 11, HBD 12, PSA 311.99, QED 0.06
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2nc3ccccc3n2CC(=O)N2CCCC2)cc1
InChIKey: OHDXJZTYVQKQBZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 436.54, ALogP 3.59, HBA 6, HBD 1, PSA 84.3, QED 0.45
Compound (SMILES): CCCCNC(=O)CSc1nccn1Cc1ccccc1
InChIKey: LZGGVHAJPAPSHM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 303.43, ALogP 2.94, HBA 4, HBD 1, PSA 46.92, QED 0.6
Compound (SMILES): Cc1ccc(SCCN2C(=O)NC(C)(C)C2=O)cc1
InChIKey: UQAMCNMPDGQEJT-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  24814 nM (pChEMBL 4.605000019073486)
Descriptors: MW 278.38, ALogP 2.42, HBA 3, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): CCS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(C(=O)OC)cc3)ccc21
InChIKey: PECOTLBGQRQSHZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.45, ALogP 2.44, HBA 5, HBD 1, PSA 92.78, QED 0.79
Compound (SMILES): O=C1/C(=C/c2coc3ccc(O)cc3c2=O)SC(=S)N1c1ccccc1
InChIKey: ADTOQDFJFAQTAP-PXNMLYILSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.43, ALogP 3.9, HBA 6, HBD 1, PSA 70.75, QED 0.54
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)cc1
InChIKey: FYKOXEQHPQCMFG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.43, ALogP 3.44, HBA 6, HBD 2, PSA 100.63, QED 0.41
Compound (SMILES): CN(N)c1nc(C(F)(F)F)nc2ccccc12
InChIKey: UUJOZBHIVVREQK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 242.2, ALogP 1.96, HBA 4, HBD 1, PSA 55.04, QED 0.61
Compound (SMILES): COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1ccc(-n2nc(C)cc2C)cc1
InChIKey: CTMVEIANIIIQCB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 458.52, ALogP 4.37, HBA 6, HBD 1, PSA 89.6, QED 0.42
Compound (SMILES): Cc1cc(C)c(NC(=O)CSc2nc(C)cc(C)c2C#N)c(C)c1
InChIKey: MZRQLMRACLHEEB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.46, ALogP 4.23, HBA 4, HBD 1, PSA 65.78, QED 0.85
Compound (SMILES): CCc1nc(Nc2ccc(O)cc2)c2oc3ccccc3c2n1.Cl
InChIKey: JRCNQNRNXXORHG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7025.4 nM (pChEMBL 5.150000095367432)
Descriptors: MW 305.34, ALogP 4.39, HBA 5, HBD 2, PSA 71.18, QED 0.55
Compound (SMILES): COc1cc(C(O)c2nc3ccccc3n2C)cc(OC)c1OC
InChIKey: WXBNHZVKLGUNOU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 328.37, ALogP 2.68, HBA 6, HBD 1, PSA 65.74, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1O)c1nc(Cl)ccc1Cl
InChIKey: BSAOFABJBGIAGV-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 283.11, ALogP 3.35, HBA 3, HBD 2, PSA 62.22, QED 0.66
Compound (SMILES): C=CCn1c(=O)[nH]c2cc(C(=O)N3CC=C(c4ccccc4)CC3)ccc2c1=O
InChIKey: GQXSLUIVBTVWJH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 387.44, ALogP 2.81, HBA 4, HBD 1, PSA 75.17, QED 0.7
Compound (SMILES): Cc1oc(-c2ccc3c(c2)OCCO3)cc1C(=O)O
InChIKey: IQPSSJPXQJHQDT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 260.25, ALogP 2.72, HBA 4, HBD 1, PSA 68.9, QED 0.9
Compound (SMILES): FC(F)(F)c1cc(-c2ccco2)nc(NCc2ccccc2)n1
InChIKey: SBLXKBJVWSEVQF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.29, ALogP 4.37, HBA 4, HBD 1, PSA 50.95, QED 0.78
Compound (SMILES): COc1cc(C2NC(=O)C(C#N)=C(S)N2c2ccc(C)cc2)ccc1OC(C)C
InChIKey: ORYKRPIMMBBRJU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.51, ALogP 4.09, HBA 6, HBD 2, PSA 74.59, QED 0.73
Compound (SMILES): COc1cc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)cc(OC)c1OC
InChIKey: YFGWKJDAYNSIKS-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 493.54, ALogP 4.54, HBA 9, HBD 0, PSA 103.99, QED 0.39
Compound (SMILES): CCCN1C(=O)/C(=C/c2c(NCCCOC(C)C)nc3c(C)cccn3c2=O)SC1=S
InChIKey: UMAOLLLRFPHFBM-LGMDPLHJSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 460.63, ALogP 3.84, HBA 8, HBD 1, PSA 75.94, QED 0.35
Compound (SMILES): Cc1ccc(-c2cccc(C(=O)NCCc3ccccc3)n2)c2ccccc12
InChIKey: XNGLXEKHVMBYDZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.46, ALogP 5.18, HBA 2, HBD 1, PSA 41.99, QED 0.53
Compound (SMILES): CC(C)c1ccc(CN2CC(C(=O)Nc3ccccc3)CC2=O)cc1
InChIKey: HFDMHGSJSACUMK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 336.44, ALogP 3.8, HBA 2, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): COc1ccccc1/C=C1\C(=O)NC(=S)N(c2ccccc2)C1=O
InChIKey: LZBZWDKZQGUPKB-SDNWHVSQSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 338.39, ALogP 2.53, HBA 4, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): Cc1ccc2nc(N(CCCN(C)C)C(=O)CS(=O)(=O)c3ccccc3)sc2c1.Cl
InChIKey: FAIORPUQMLXEAX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 431.58, ALogP 3.36, HBA 6, HBD 0, PSA 70.58, QED 0.55
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: HIUXVEDHLDBPNU-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 25282.46 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.39, ALogP 2.23, HBA 4, HBD 1, PSA 82.86, QED 0.91
Compound (SMILES): Cc1ccccc1N1CCN(C2=NC(=O)/C(=C/c3c[nH]nc3-c3ccccc3)S2)CC1
InChIKey: BGJZUKQPXNZDLQ-QNGOZBTKSA-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 429.55, ALogP 4.18, HBA 5, HBD 1, PSA 64.59, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(C4CCCC4)s3)CC2)cc1
InChIKey: GMUBMWHTZFDKEZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 434.59, ALogP 3.54, HBA 6, HBD 1, PSA 92.26, QED 0.78
Compound (SMILES): O=C(NNC(=S)NC(=O)c1ccco1)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: BTWXMTIOVUSYKZ-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 408.44, ALogP 2.48, HBA 5, HBD 4, PSA 112.47, QED 0.39
Compound (SMILES): O=C(Cc1ccc(F)cc1)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1
InChIKey: SUJFGCVLAFRYQO-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 363.39, ALogP 2.85, HBA 3, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): CCCc1cc(O)n2nc(-c3ccco3)nc2n1
InChIKey: QHXLGESAWLKILX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 244.25, ALogP 2.04, HBA 6, HBD 1, PSA 76.45, QED 0.76
Compound (SMILES): CCN(CC)C(=O)c1cc(Cl)ccc1NC(=O)c1ccco1
InChIKey: VQHDWMVSMRNPDS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 320.78, ALogP 3.67, HBA 3, HBD 1, PSA 62.55, QED 0.91
Compound (SMILES): COc1ccc(C(=O)N(Cc2ccccc2)Cc2ccc(OC)c(COc3ccc(NC(C)=O)cc3)c2)cc1
InChIKey: DFZYCAVIRAJVEP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Secondary Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor: HTRF Activity Detection. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 524.62, ALogP 6.08, HBA 5, HBD 1, PSA 77.1, QED 0.26
Compound (SMILES): C(=C/c1ccccc1)\CSc1nc2ccc[nH]c-2n1
InChIKey: LYRMHQDYSNEQJO-VMPITWQZSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 267.36, ALogP 3.72, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): Cc1cc(C)c2nc(N3CCCC(C(=O)NCc4ccccc4F)C3)sc2c1
InChIKey: AZIRWWWFNTXGBI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.52, ALogP 4.59, HBA 4, HBD 1, PSA 45.23, QED 0.7
Compound (SMILES): CCN(C(=O)c1cc(Cl)ccc1OC)c1ccccc1
InChIKey: XHYYOLOYGOFHFU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 289.76, ALogP 4.02, HBA 2, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): NC(=O)C1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: SNVOULZUENOXJN-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 291.31, ALogP 0.86, HBA 4, HBD 1, PSA 106.54, QED 0.66
Compound (SMILES): CC(=O)c1c(C(C)=O)c(C)n(-c2cccc3cccnc23)c1C
InChIKey: YHCBWNXBJITCDQ-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 306.37, ALogP 4.05, HBA 4, HBD 0, PSA 51.96, QED 0.69
Compound (SMILES): Cc1cc(C)c2c(CN3CCN(C)CC3)cc(=O)oc2c1
InChIKey: GQFZLJRGKIQDLL-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 286.38, ALogP 2.16, HBA 4, HBD 0, PSA 36.69, QED 0.79
Compound (SMILES): COc1ccc(CNC(=O)CSc2c3c(nc4ccc(Cl)cc24)CCCC3)cc1
InChIKey: LVSYSLGVNYBCOX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.97, ALogP 5.18, HBA 4, HBD 1, PSA 51.22, QED 0.55