lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(Oc1ccccc1)C(=O)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: JRVWXIGXXQGRGI-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 354.32, ALogP 3.86, HBA 6, HBD 2, PSA 130.18, QED 0.41
Compound (SMILES): CCOC(=O)Nc1ccc2c(CN3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)cc(=O)oc2c1
InChIKey: OMLJYYUDFIIFPM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 513.62, ALogP 3.99, HBA 7, HBD 1, PSA 109.16, QED 0.48
Compound (SMILES): CCN1c2ccccc2NC2N=C(OC)C(c3ccccc3)C21
InChIKey: ASCBUEVCEVGOFP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 307.4, ALogP 3.48, HBA 4, HBD 1, PSA 36.86, QED 0.92
Compound (SMILES): C#Cc1ccc([C@H]2C=C(C(=O)Nc3ccccc3)O[C@@H](OCc3ccc(CO)cc3)C2)cc1
InChIKey: WNFMDXPSXPDKEK-RPLLCQBOSA-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 439.51, ALogP 4.73, HBA 4, HBD 2, PSA 67.79, QED 0.52
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)NC(=O)CSc2ccccc2)cc1
InChIKey: YLQTZBBSBZREQQ-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 378.48, ALogP 1.99, HBA 5, HBD 1, PSA 83.55, QED 0.78
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc3c(c2)nc(CCNC(=O)c2ccco2)n3C)c1
InChIKey: HFFPICXGBGHERU-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 432.48, ALogP 3.46, HBA 6, HBD 2, PSA 98.39, QED 0.44
Compound (SMILES): O=C(Nc1c(F)cc(F)cc1Br)c1cc(-c2ccc(O)cc2)on1
InChIKey: ZTVVQRFCZIWBIJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 395.16, ALogP 4.34, HBA 4, HBD 2, PSA 75.36, QED 0.69
Compound (SMILES): COc1cccc(CC2(CO)CCN(Cc3cnc(N4CCOCC4)s3)CC2)c1
InChIKey: MIULSLRNWNUHMD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 417.58, ALogP 2.81, HBA 7, HBD 1, PSA 58.06, QED 0.75
Compound (SMILES): COc1ccccc1C(=O)N(Cc1nc(-c2cccc(C)c2)no1)C(C)C
InChIKey: OERXCQYMCSTJTN-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 365.43, ALogP 4.1, HBA 5, HBD 0, PSA 68.46, QED 0.66
Compound (SMILES): O=C1CCCc2ccccc2N1Cc1ccc(Cl)cc1Cl
InChIKey: MBUIARAVKHOPSP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.22, ALogP 4.86, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)c2cccs2)no1
InChIKey: CSNHUYLTHDWJQS-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversible and slow-binding inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1054, AID1055, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 208.24, ALogP 2.3, HBA 4, HBD 1, PSA 55.13, QED 0.82
Compound (SMILES): CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl
InChIKey: HZTQJZYZUOLPQY-ODLFYWEKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 479.94, ALogP 2.25, HBA 6, HBD 2, PSA 121.88, QED 0.44
Compound (SMILES): O=S(=O)(c1ccc2oc(SCc3cn4ccsc4n3)nc2c1)N1CCOCC1
InChIKey: HVSGZWSLVHMCCM-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 436.54, ALogP 2.85, HBA 9, HBD 0, PSA 89.94, QED 0.44
Compound (SMILES): CCOc1ccc(CCNC(=O)C2Cc3ccccc3N2C(=O)CC)cc1
InChIKey: RHLDXVAYJUMVLO-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 366.46, ALogP 3.11, HBA 3, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): COc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc(Cl)cc4)ncn3n2)cc1
InChIKey: RTLMBZFFZSPYRS-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 409.83, ALogP 2.86, HBA 7, HBD 1, PSA 90.52, QED 0.55
Compound (SMILES): CCOc1cc2[nH]c(=S)n(CCCN3CCCC3=O)c(=O)c2cc1OCC
InChIKey: DMRBOZKOYDEYEY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 391.49, ALogP 2.87, HBA 6, HBD 1, PSA 76.56, QED 0.7
Compound (SMILES): CC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIKey: UNWGCOZZJFFZIF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 457.55, ALogP 2.76, HBA 6, HBD 1, PSA 96.02, QED 0.67
Compound (SMILES): CCCCCCC(C)n1cc(C(C)=O)c(=O)n(C)c1=O
InChIKey: VFAPIYZWVJSKHO-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 280.37, ALogP 2.28, HBA 5, HBD 0, PSA 61.07, QED 0.57
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCc2ccccc2)C1c1cccs1)c1ccco1
InChIKey: XZVHHHDPBRHFSC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.44, ALogP 4.16, HBA 5, HBD 1, PSA 70.75, QED 0.65
Compound (SMILES): COc1cccc(OC)c1OCCCSc1nc(C)cc(O)n1
InChIKey: JYMXYNCNTYQZBI-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 336.41, ALogP 3.07, HBA 7, HBD 1, PSA 73.7, QED 0.45
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(C)c2=O)cc1
InChIKey: MPJRGSVAKUSIRQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.4, ALogP 0.81, HBA 8, HBD 1, PSA 85.17, QED 0.75
Compound (SMILES): Cc1ccccc1N1CCN(C2CCCN(C(=O)CCN3CCCCO3)C2)CC1
InChIKey: RNQYUZJGULGSMH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 400.57, ALogP 2.53, HBA 5, HBD 0, PSA 39.26, QED 0.76
Compound (SMILES): Cc1nc(NCCc2ccccc2)c2oc3ccccc3c2n1
InChIKey: GSTOGURAJLSWLR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 303.37, ALogP 4.34, HBA 4, HBD 1, PSA 50.95, QED 0.61
Compound (SMILES): Nc1nnc(SCC(=O)NC2CCCc3ccccc32)s1
InChIKey: WXACCYZJWPIPRH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.44, ALogP 2.41, HBA 6, HBD 2, PSA 80.9, QED 0.85
Compound (SMILES): O=C(CSc1nnc2ccc(-c3cccnc3)nn12)Nc1ccc(F)cc1F
InChIKey: IPZUXWZMAHTYEQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.4, ALogP 3.2, HBA 7, HBD 1, PSA 85.07, QED 0.52
Compound (SMILES): COc1ccc2[nH]c(C)c(CCNc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2c1
InChIKey: XDCWWHWGCDVCEX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.37, ALogP 5.07, HBA 4, HBD 2, PSA 80.19, QED 0.45
Compound (SMILES): COCC(=O)N1CCC2(CC1)CN(C(=O)Nc1cccc(C#N)c1)C2
InChIKey: UCCLNXCOPJJQEH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.4, ALogP 1.66, HBA 4, HBD 1, PSA 85.67, QED 0.91
Compound (SMILES): CC(C)CNc1cc(N2CCCC2)ccc1[N+](=O)[O-]
InChIKey: IQMXXHNWOFKQHM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 263.34, ALogP 3.26, HBA 4, HBD 1, PSA 58.41, QED 0.65
Compound (SMILES): CC(=O)N1CN(S(=O)(=O)c2ccc(C)cc2)CC1C
InChIKey: PZYMJGMCUSTKRQ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 282.37, ALogP 1.19, HBA 3, HBD 0, PSA 57.69, QED 0.82
Compound (SMILES): O=C(NCc1ccccn1)c1ccccc1Cl
InChIKey: XKXMLNIPBUIQLH-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 246.7, ALogP 2.67, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): Cc1ccc(C(=O)N2CCC3(CC2)Oc2ccc(F)cc2C(=O)C32CC(c3cccnc3)=NO2)s1
InChIKey: OTISFOCLJPOCIZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 491.54, ALogP 4.4, HBA 7, HBD 0, PSA 81.09, QED 0.53
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1F)C1CCC1
InChIKey: VFPVODBYIHGLOT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 261.22, ALogP 3.58, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCC(C(=O)N2CCCC2)CC1
InChIKey: NAWRPUNFMWSZGT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 362.47, ALogP 3.83, HBA 2, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2ccccc2)CC1
InChIKey: YFXZGYVLZMTLAL-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.52, ALogP 1.67, HBA 5, HBD 0, PSA 70.16, QED 0.76
Compound (SMILES): O=C(NC1CCCCCCC1)c1cnccn1
InChIKey: ABOXMPNTIYFYFL-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 233.31, ALogP 2.32, HBA 3, HBD 1, PSA 54.88, QED 0.85
Compound (SMILES): CC(C)CC(NC(=O)C1CCC(C)CC1)C(=O)NCc1cccnc1
InChIKey: OIKHSHXTROBUHR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 345.49, ALogP 3.06, HBA 3, HBD 2, PSA 71.09, QED 0.8
Compound (SMILES): COc1ccccc1NC(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1
InChIKey: HAFYLXFYUSOIEG-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 428.51, ALogP 3.21, HBA 6, HBD 1, PSA 84.94, QED 0.51
Compound (SMILES): CN1CCN(c2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)CC1
InChIKey: COJGNGNVZMGINY-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 348.41, ALogP 2.78, HBA 6, HBD 0, PSA 50.72, QED 0.71
Compound (SMILES): Cc1ccc(CSC2=Nc3ccccc3C3=NC(CC(=O)NC4CCCCC4)C(=O)N23)cc1
InChIKey: CQYZCULXOJSPOV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 460.6, ALogP 4.73, HBA 5, HBD 1, PSA 74.13, QED 0.7
Compound (SMILES): CCN(CC)CCNCc1cc(Cl)c(OCC(=O)Nc2ccccc2)c(OC)c1.Cl
InChIKey: YCSLROZMBDOSCF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 419.95, ALogP 3.8, HBA 5, HBD 2, PSA 62.83, QED 0.51
Compound (SMILES): CN(C(=O)CSc1nc(C2CCCC2)nc2c1c(=O)n(C)c(=O)n2C)c1ccccc1
InChIKey: YYVXFVXEYSWAFB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 439.54, ALogP 2.44, HBA 8, HBD 0, PSA 90.09, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)C2CC(Cl)=CCC2C(=O)O)c([N+](=O)[O-])c1
InChIKey: NYUKVYBHNLQAEJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 338.75, ALogP 3.08, HBA 4, HBD 2, PSA 109.54, QED 0.65
Compound (SMILES): COc1cc(NC(=O)c2ccc([N+](=O)[O-])o2)ccc1NC(=O)c1cccs1
InChIKey: OKAWAEDCRFHBRY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 387.37, ALogP 3.76, HBA 7, HBD 2, PSA 123.71, QED 0.49
Compound (SMILES): CN(C)CC1Oc2ccccc2OC1(O)c1ccccc1.[O-][Cl+3]([O-])([O-])O
InChIKey: XJXWETLSAOYOMF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 285.34, ALogP 2.23, HBA 4, HBD 1, PSA 41.93, QED 0.94
Compound (SMILES): COc1ccc(CCC(=O)Nc2nc3c(s2)CN(C)CC3)cc1OC
InChIKey: NIASCAWGTSUQSU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.47, ALogP 2.72, HBA 6, HBD 1, PSA 63.69, QED 0.86
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)N1c1ccnc(Cl)c1
InChIKey: DXIXOFKBARAUGN-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.49, ALogP 2.3, HBA 3, HBD 0, PSA 50.27, QED 0.58
Compound (SMILES): C[C@@H](NC(=O)c1[nH]cnc1C(=O)NCC(=O)OC(C)(C)C)c1ccccc1
InChIKey: VXSDPCBECMZJLM-GFCCVEGCSA-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 372.43, ALogP 1.97, HBA 5, HBD 3, PSA 113.18, QED 0.67
Compound (SMILES): c1ccc(Cn2nnc(-c3ccccc3)n2)cc1
InChIKey: YCUDSFUXMCHWQI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 236.28, ALogP 2.39, HBA 4, HBD 0, PSA 43.6, QED 0.7
Compound (SMILES): COc1cc(C=O)ccc1Oc1cnccn1
InChIKey: DCJABDQGKJKBRD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 230.22, ALogP 2.09, HBA 5, HBD 0, PSA 61.31, QED 0.75
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1ccccc1
InChIKey: XSEFYLDFHLGDAZ-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 397.52, ALogP 5.32, HBA 5, HBD 1, PSA 55.4, QED 0.43
Compound (SMILES): Cc1ccc(CN2CC34C=CC(O3)C(C(=O)NCc3ccco3)C4C2=O)cc1
InChIKey: RWKZFNODIXGMSY-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 378.43, ALogP 2.19, HBA 4, HBD 1, PSA 71.78, QED 0.81
Compound (SMILES): C=C(C)C1CC=C(CN2CCC(O)CC2)CC1
InChIKey: JARDXKIBQBFSOC-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 235.37, ALogP 2.75, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): COc1ccccc1CN1C[C@@H]2C[C@@H](c3ccccc3)N3CCC[C@@]23C1=O
InChIKey: ITMDMTPKWBJTJV-JTAQYXEDSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 362.47, ALogP 3.63, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): COc1ccc(/C=C2\NC(=S)N(CC3CCCO3)C2=O)c(OC)c1C
InChIKey: MYYDUXJSCGEXLY-ZROIWOOFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 362.45, ALogP 2.25, HBA 5, HBD 1, PSA 60.03, QED 0.64
Compound (SMILES): COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1C1CCCC1
InChIKey: BYQRFYXLSNWREX-JXMROGBWSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 485.54, ALogP 3.85, HBA 8, HBD 0, PSA 98.69, QED 0.45
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc3nc(C)cc(C)n23)s1
InChIKey: JZDJPSJSHGCDRV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 349.45, ALogP 1.89, HBA 9, HBD 1, PSA 97.96, QED 0.7
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1nc2ccccc2[nH]1
InChIKey: QTWNQEHBMHOMPM-IBGZPJMESA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 493.05, ALogP 4.23, HBA 5, HBD 2, PSA 95.16, QED 0.49
Compound (SMILES): COc1ccc(CN(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1F
InChIKey: CUXXCTMVPYYFSV-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 332.38, ALogP 3.25, HBA 3, HBD 1, PSA 62.4, QED 0.86
Compound (SMILES): COc1ccc(N(CCC(=O)O)S(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIKey: ISKJTAWWVLKNLX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 363.44, ALogP 2.98, HBA 4, HBD 1, PSA 83.91, QED 0.82
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3)no2)c(O)c1
InChIKey: SROVOMIPMPRXBF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 251.29, ALogP 4.02, HBA 3, HBD 1, PSA 46.26, QED 0.75
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCN(c3ccc(O)cc3)CC2)ccc1Cl
InChIKey: LTVFSNURRZIJGL-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 452.96, ALogP 2.06, HBA 6, HBD 2, PSA 93.19, QED 0.7
Compound (SMILES): CC1CCc2nn(CC(=O)NC3CCCC3)cc2C1
InChIKey: YIUFWSZLFHMSSH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 261.37, ALogP 2.07, HBA 3, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): COc1ccc(-c2nc3sc(CCNC(=O)C(=O)Nc4cc(F)ccc4F)c(C)n3n2)cc1
InChIKey: MTIBAFPNURLRGR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 471.49, ALogP 3.35, HBA 7, HBD 2, PSA 97.62, QED 0.42
Compound (SMILES): c1ccc(-n2cc(CNCCc3cscn3)c(-c3ccc4c(c3)OCO4)n2)cc1
InChIKey: KGQXWNDLPJGAJS-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 404.5, ALogP 4.06, HBA 7, HBD 1, PSA 61.2, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)CC2(O)C(=O)N(Cc3ccc4c(c3)OCO4)c3ccccc32)cc1
InChIKey: COQRQYLRLFIBOS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 415.45, ALogP 3.73, HBA 5, HBD 1, PSA 76.07, QED 0.64
Compound (SMILES): O=C(O)/C(=C\c1cccc(F)c1)c1ccc(S(=O)(=O)N2CCCCC2)s1
InChIKey: RECPHKWEEKRATO-QINSGFPZSA-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 395.48, ALogP 3.69, HBA 4, HBD 1, PSA 74.68, QED 0.78
Compound (SMILES): NC(=O)c1ccccc1C#Cc1ccccc1
InChIKey: IEFPMGGLOAFVMU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 221.26, ALogP 2.19, HBA 1, HBD 1, PSA 43.09, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)Cc2csc(C)n2)cc1
InChIKey: LQZITMLQRDSZDB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 262.33, ALogP 2.64, HBA 4, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): CNS(=O)(=O)c1ccc2ccccc2c1
InChIKey: XNIYIAVEWYEBND-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 221.28, ALogP 1.75, HBA 2, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)CC2(O)C(=O)N(CCc3ccccc3)c3ccc(Br)cc32)cc1
InChIKey: HOPARBLDZYOWQJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 464.36, ALogP 4.81, HBA 3, HBD 1, PSA 57.61, QED 0.53
Compound (SMILES): O=c1c2ccccc2nnn1CSc1nnc2sc3ccccc3n12
InChIKey: NKLWPMNXCZBKJG-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.43, ALogP 2.8, HBA 9, HBD 0, PSA 77.97, QED 0.46
Compound (SMILES): COc1ccc(OC)c(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1
InChIKey: VQYBBGCBVVUDST-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 367.43, ALogP 3.03, HBA 7, HBD 1, PSA 77.68, QED 0.76
Compound (SMILES): CCOC(=O)N1C=CC(C)=C[C@@H]2[C@@H](N3C(=O)c4ccccc4C3=O)C(=O)N21
InChIKey: GZGWASQYURNJLM-HUUCEWRRSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 367.36, ALogP 1.71, HBA 5, HBD 0, PSA 87.23, QED 0.59
Compound (SMILES): COc1ccc(N2C(=O)C3CCCN3C2c2cccc(OC)c2)cc1
InChIKey: DPGFZXKSMNKUHR-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 338.41, ALogP 3.21, HBA 4, HBD 0, PSA 42.01, QED 0.86
Compound (SMILES): COc1ccc(C2/C=C\CNCC(=O)N2Cc2ccc(F)cc2)cc1
InChIKey: ILKVIYVFELVTSI-IHWYPQMZSA-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 340.4, ALogP 3.06, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): Cc1ccc2nc(-c3cccc(NC(=O)c4cccc5c(Cl)cccc45)c3)oc2c1
InChIKey: CDXJXDBPGFAOJG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 412.88, ALogP 6.86, HBA 3, HBD 1, PSA 55.13, QED 0.35
Compound (SMILES): Cc1nnc(NC(=O)C(c2ccccc2)c2ccccc2)s1
InChIKey: ZHKWAQVPDVLTLL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 309.39, ALogP 3.62, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c1
InChIKey: NLPBQTIUSKCFEE-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 393.47, ALogP 2.34, HBA 6, HBD 1, PSA 101.74, QED 0.84
Compound (SMILES): Cc1nc(SCC(=O)c2ccc(F)c(F)c2)nc(O)c1Oc1ccc(Cl)cc1
InChIKey: RSEGMMQFOLNAOS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 422.84, ALogP 5.19, HBA 6, HBD 1, PSA 72.31, QED 0.33
Compound (SMILES): COc1ccc(-n2cc(CNCc3cccnc3)c(-c3cccc(F)c3)n2)cc1
InChIKey: CZPUVLUVRJNPPC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.45, ALogP 4.37, HBA 5, HBD 1, PSA 51.97, QED 0.51
Compound (SMILES): Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)NCCc1ccc(Cl)cc1
InChIKey: QHDMHSXICLDHAZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 401.65, ALogP 2.87, HBA 5, HBD 1, PSA 90.06, QED 0.6
Compound (SMILES): COc1ccc2cc(C(=O)NCC3CCCO3)[nH]c2c1
InChIKey: BNOYNWMJBVBSNH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 274.32, ALogP 2.09, HBA 3, HBD 2, PSA 63.35, QED 0.9
Compound (SMILES): CCN1CCN(Cc2nc(N)nc(Nc3ccc(C)c(C)c3)n2)CC1
InChIKey: NXMCBVUXBCIPNV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 341.46, ALogP 1.95, HBA 7, HBD 2, PSA 83.2, QED 0.86
Compound (SMILES): COc1cc(-n2c(S)nnc2-c2ccccc2)c(OC)cc1Cl
InChIKey: OXOGXKPYLDFYEQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.83, ALogP 3.89, HBA 6, HBD 1, PSA 49.17, QED 0.73
Compound (SMILES): Fc1ccc(N2CCN(Cc3cnc(N4CCOCC4)s3)CC2)cc1
InChIKey: FFPUJSCTFUHBFS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 362.47, ALogP 2.44, HBA 6, HBD 0, PSA 31.84, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1ccc(Cl)cc1C
InChIKey: ZDFUTZHDDUQLDM-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 414.85, ALogP 4.52, HBA 5, HBD 2, PSA 89.8, QED 0.59
Compound (SMILES): CCOC(=O)c1c(-c2cccc(OC)c2)nn2c(C)c(CCC(=O)O)c(C)nc12
InChIKey: ROCAJMHXRURVSG-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 397.43, ALogP 3.22, HBA 7, HBD 1, PSA 103.02, QED 0.61
Compound (SMILES): O=C1CSC2(C(=O)N(Cc3c(F)cccc3Cl)c3ccccc32)N1c1ccc(F)c(F)c1
InChIKey: DJXRRBFKDPQCJZ-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 474.89, ALogP 5.24, HBA 3, HBD 0, PSA 40.62, QED 0.52