lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(-c2nc(-c3cccnc3)no2)cccc1[N+](=O)[O-]
InChIKey: IYCCSRIBQWGOIO-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 282.26, ALogP 3.02, HBA 6, HBD 0, PSA 94.95, QED 0.54
Compound (SMILES): Cc1ccc(N2C(=O)CCSC23C(=O)Nc2ccccc23)cc1
InChIKey: DWORARQWIXXBCR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 324.41, ALogP 3.27, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): O=C(Nc1cccnc1Cl)c1cc(-c2ccco2)on1
InChIKey: LFUVCVMDYYYRST-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 289.68, ALogP 3.24, HBA 5, HBD 1, PSA 81.16, QED 0.75
Compound (SMILES): CN1CCN(c2nnc(-c3ccccc3)c(-c3ccccc3)n2)CC1
InChIKey: CVAIPXBVEALUAU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 331.42, ALogP 2.96, HBA 5, HBD 0, PSA 45.15, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)NC(C)C)c(S(=O)(=O)NC(C)C)c2)cc1Cl
InChIKey: WBXROQVJOMJAHV-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 491.04, ALogP 2.46, HBA 6, HBD 3, PSA 126.37, QED 0.5
Compound (SMILES): CCN(CC)c1ccc(C2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)Nc2ccccn2)cc1
InChIKey: AFZFZCJOEILYSX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 458.61, ALogP 6.01, HBA 5, HBD 2, PSA 77.82, QED 0.56
Compound (SMILES): O=C(Cn1nc(Br)nc1Br)c1ccccc1
InChIKey: DVXLIQUFJYKXNL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.99, ALogP 2.69, HBA 4, HBD 0, PSA 47.78, QED 0.8
Compound (SMILES): O=C(C1COc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2O1)N1CCCC1
InChIKey: XHHKMLWMEWTXDV-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 422.89, ALogP 2.9, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCc3ccc(Cl)cc3)c(C)o2)c1
InChIKey: JAGQXIIOLDRPRP-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 462.96, ALogP 3.59, HBA 6, HBD 1, PSA 98.5, QED 0.52
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(NCc3cccnc3)cccc21
InChIKey: ZDQSQRLDDMMXQZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 314.34, ALogP 3.47, HBA 4, HBD 1, PSA 59.06, QED 0.63
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)C1CCCN(C(=O)CCc2ccncc2)C1
InChIKey: QTKDBKKZIHAVJS-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 390.41, ALogP 4.15, HBA 3, HBD 0, PSA 50.27, QED 0.72
Compound (SMILES): Cc1cc(O)oc2nnc(-c3ccccc3)c1-2
InChIKey: BAFZVTPCCHFFND-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 226.24, ALogP 2.86, HBA 4, HBD 1, PSA 59.15, QED 0.69
Compound (SMILES): CCOC(=O)NC(c1ccccc1)C1CCCCC1=O
InChIKey: CFECQZGWBFNSPO-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 275.35, ALogP 3.23, HBA 3, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: FCTLJAJEOWDORU-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 357.82, ALogP 3.17, HBA 5, HBD 1, PSA 73.86, QED 0.86
Compound (SMILES): O=C1/C(=C/c2ccco2)SC(=S)N1c1cccnc1
InChIKey: FMAMMNRLZOOXEN-XFFZJAGNSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 288.35, ALogP 3.08, HBA 5, HBD 0, PSA 46.34, QED 0.63
Compound (SMILES): CCCCOC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CC(C)(C)OC3
InChIKey: RZSOLLZIZJVIMQ-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 419.55, ALogP 3.52, HBA 8, HBD 1, PSA 86.91, QED 0.59
Compound (SMILES): CCC(=O)c1ccc(OCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1
InChIKey: LNWUZNFUKXOTNK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.39, ALogP 0.06, HBA 10, HBD 1, PSA 139.69, QED 0.48
Compound (SMILES): Cl.O=C(c1cc2ccccc2cc1OCC(O)CN1CCCCC1)N1CCCCC1
InChIKey: ZKIZEBWOWJBMLR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.53, ALogP 3.69, HBA 4, HBD 1, PSA 53.01, QED 0.81
Compound (SMILES): Cc1ccc(CSc2nc(O)c3c(n2)N=C2CCCC(O)=C2C3c2ccncc2)cc1
InChIKey: MUEPNOOANZXWAZ-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 430.53, ALogP 5.39, HBA 7, HBD 2, PSA 91.49, QED 0.43
Compound (SMILES): NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)C(C(=O)NCC2CCCO2)c2cccs2)c1N
InChIKey: SNYVAZDXJKRLLQ-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 503.58, ALogP 2.71, HBA 8, HBD 3, PSA 140.64, QED 0.43
Compound (SMILES): Cc1cc2sc(C(=O)O)c(C)c2s1
InChIKey: KULOAKQHYDHQBM-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 212.29, ALogP 3.28, HBA 3, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(N)=O)cc3)cc2)cc1
InChIKey: MSFANJRYTJYXIV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 418.45, ALogP 4.08, HBA 4, HBD 4, PSA 122.55, QED 0.46
Compound (SMILES): Cc1cc(O)n2nc(NCc3ccccc3F)nc2n1
InChIKey: QLRNSFCDTDLOBG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 273.27, ALogP 1.89, HBA 6, HBD 2, PSA 75.34, QED 0.76
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)CC1
InChIKey: CVIRRAOWKMQQFW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 415.92, ALogP 4.12, HBA 4, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): COC(=O)c1ccc(NC(C)=O)o1
InChIKey: QNNUFCFGWWVMMX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 183.16, ALogP 1.02, HBA 4, HBD 1, PSA 68.54, QED 0.69
Compound (SMILES): Cc1ccc(CNC(=O)C2CCCN(c3nn4cc(-c5ccc(C)cc5)nc4s3)C2)cc1
InChIKey: KRHNLJDIXJHREF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 445.59, ALogP 4.61, HBA 6, HBD 1, PSA 62.53, QED 0.49
Compound (SMILES): COc1ccc(C(=O)Cn2c(=O)c(CCC(=O)O)nn3c4ccccc4nc23)cc1OC
InChIKey: AEWZLQMPHQVZPN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 436.42, ALogP 1.96, HBA 9, HBD 1, PSA 125.02, QED 0.42
Compound (SMILES): COc1cccc(C(=O)Oc2cc3c4c(c2)C(C)=CC(C)(C)N4C(=O)C3=O)c1
InChIKey: UDIPDPBZXQXVJZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.4, ALogP 3.64, HBA 5, HBD 0, PSA 72.91, QED 0.46
Compound (SMILES): COc1ccccc1CNC(=O)CSc1ccccc1
InChIKey: IVFWWYCRJNLKNB-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 287.38, ALogP 3.1, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): O=C1NC(=O)C(=NNc2ccc(C(=O)c3ccccc3)cc2)C(=O)N1
InChIKey: PVKGXQSTLKIFAN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 336.31, ALogP 1.05, HBA 6, HBD 3, PSA 116.73, QED 0.57
Compound (SMILES): CCCCn1c(N)c(N(CC(C)C)C(=O)c2cccc(OCc3ccccc3)c2)c(=O)[nH]c1=O
InChIKey: NKPLYFQPKJWJBY-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 464.57, ALogP 3.8, HBA 6, HBD 2, PSA 110.42, QED 0.47
Compound (SMILES): Cc1cc(C(C)(C)C)oc1C(=O)N(CC(=O)NC1CCCC1)Cc1ccccc1Cl
InChIKey: WLDJPNMYEPQBQE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 430.98, ALogP 5.24, HBA 3, HBD 1, PSA 62.55, QED 0.68
Compound (SMILES): CCOC(=O)Cn1c(-c2cccnc2Cl)nc2cc(Cl)c(Cl)cc21
InChIKey: MNWVBCFNPXOAIH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 384.65, ALogP 4.62, HBA 5, HBD 0, PSA 57.01, QED 0.49
Compound (SMILES): COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1c1ccccc1
InChIKey: CEQQMHJEJHSRJU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 477.54, ALogP 4.37, HBA 8, HBD 0, PSA 89.98, QED 0.43
Compound (SMILES): COC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)Nc3cccc(OC)c3)cc21
InChIKey: QNIIIJMVQXVXKE-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 398.42, ALogP 2.62, HBA 6, HBD 1, PSA 94.17, QED 0.78
Compound (SMILES): CCN(CC(=O)Nc1cc(Cl)ccc1OC)CC(=O)NC1CCS(=O)(=O)C1.O=C(O)C(=O)O
InChIKey: LNKVTQWAVRWJLZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.92, ALogP 0.91, HBA 6, HBD 2, PSA 104.81, QED 0.65
Compound (SMILES): COCc1nnc(NC(=O)c2ccc(OC)cc2OC)s1
InChIKey: ZPMUGCCCARFILG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 309.35, ALogP 1.95, HBA 7, HBD 1, PSA 82.57, QED 0.88
Compound (SMILES): c1cncc(-c2ccc3ncnc(NCc4cccs4)c3c2)c1
InChIKey: ZFSIQBAAQQIRLO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1795, 1379, 1770 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 318.41, ALogP 4.37, HBA 5, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): O=C1NC2(CCCCCC2)C(=O)N1Cc1ccccc1
InChIKey: RTAGDXIFOILFEX-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 272.35, ALogP 2.83, HBA 2, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): CCCCNCc1cc(Br)c(OCC(=O)N2CCOCC2)c(OC)c1.Cl
InChIKey: HSNCIBOVDNBOSG-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 = 100 nM (pChEMBL 7)
Descriptors: MW 415.33, ALogP 2.59, HBA 5, HBD 1, PSA 60.03, QED 0.63
Compound (SMILES): COCC(=O)N1CCC[C@@]2(CCN(Cc3ccc(C#N)cc3)C2)C1
InChIKey: NABDFGZQIYMXLM-IBGZPJMESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.43, ALogP 2.02, HBA 4, HBD 0, PSA 56.57, QED 0.85
Compound (SMILES): CCOc1cc(NC(=O)c2ccc(C)cc2)c(OCC)cc1N=C(S)Nc1cccc(OC)c1
InChIKey: PAIZXMTYRRASII-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 479.6, ALogP 6.08, HBA 5, HBD 3, PSA 81.18, QED 0.2
Compound (SMILES): O=C(Nc1c(C(=O)N2CCC(N3CCCCC3)CC2)oc2ccccc12)c1c(F)cccc1F
InChIKey: SAZJOQSSYFKWTG-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 467.52, ALogP 5.05, HBA 4, HBD 1, PSA 65.79, QED 0.58
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1
InChIKey: OYPGVTYKOVOKCJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 491.64, ALogP 5.43, HBA 5, HBD 1, PSA 79.37, QED 0.4
Compound (SMILES): Cc1cccc(-c2cc3nc4c(c(N5CCC6(CC5)OCCO6)n3n2)CCCC4)c1
InChIKey: BCXLLUMAZFCMIG-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 404.51, ALogP 3.93, HBA 6, HBD 0, PSA 51.89, QED 0.65
Compound (SMILES): Cc1cccc(C)c1-n1nnnc1-c1cnccc1C(F)(F)F
InChIKey: WVBSSHYCYBMPKG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.29, ALogP 3.36, HBA 5, HBD 0, PSA 56.49, QED 0.73
Compound (SMILES): COC(=O)c1sc2cc([N+](=O)[O-])cc(SCC(C)C)c2c1N
InChIKey: POZSDOMOSSHYLS-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 340.43, ALogP 3.93, HBA 7, HBD 1, PSA 95.46, QED 0.38
Compound (SMILES): Cc1cc(C)cc(C(=O)Oc2cc(C)nc(O)c2[N+](=O)[O-])c1
InChIKey: RKLCRNYOBNDALW-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 302.29, ALogP 2.84, HBA 6, HBD 1, PSA 102.56, QED 0.53
Compound (SMILES): CCCCCCOc1ccc(N2C(=O)CC(N(CCc3ccc(S(N)(=O)=O)cc3)C(C)=O)C2=O)cc1
InChIKey: ZGUGYMYZCNPIKU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 515.63, ALogP 3.02, HBA 6, HBD 1, PSA 127.08, QED 0.34
Compound (SMILES): CC(C)Nc1nc(NC(C)C)nc(C(=O)OCCO)n1
InChIKey: QVUONOBIGXRNHG-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 283.33, ALogP 0.66, HBA 8, HBD 3, PSA 109.26, QED 0.63
Compound (SMILES): COCCNc1ncnc2c1cnn2-c1ccc(Cl)cc1
InChIKey: NAXFJMLGJUBBEL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 303.75, ALogP 2.53, HBA 6, HBD 1, PSA 64.86, QED 0.73
Compound (SMILES): COc1ccccc1N=C(S)NNC(=O)c1nn(C)c(C)c1Br
InChIKey: XHYINSRRAIQRCU-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 398.29, ALogP 2.35, HBA 5, HBD 3, PSA 80.54, QED 0.32
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)nc(N)c2cc1OC.CS(=O)(=O)O
InChIKey: VJECBOKJABCYMF-VEIFNGETSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.48, ALogP 1.72, HBA 9, HBD 1, PSA 112.27, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCCCC4)cc3c2C)cc1C
InChIKey: CEPFJRAJOVAZEK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 426.54, ALogP 4.78, HBA 4, HBD 1, PSA 79.62, QED 0.65
Compound (SMILES): CCCCCn1c(-c2ccc(OC)c(OC)c2)nc2ccccc21
InChIKey: KXALHLWBVCRUAM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.42, ALogP 4.91, HBA 4, HBD 0, PSA 36.28, QED 0.58
Compound (SMILES): NC(=O)C1CCN(c2nc(-c3cccc(Cl)c3)cs2)CC1
InChIKey: SVSPDQUBLNMZOS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 321.83, ALogP 3.17, HBA 4, HBD 1, PSA 59.22, QED 0.94
Compound (SMILES): COCCNC(=O)C(c1ccc(C)o1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N
InChIKey: MEIZBYZWSXGEBB-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 461.5, ALogP 1.46, HBA 9, HBD 3, PSA 166.92, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)O)cc1-c1ccc(C=C2C(=O)c3ccccc3C2=O)o1
InChIKey: DYKVNHBLLHDFTK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.35, ALogP 4.42, HBA 4, HBD 1, PSA 84.58, QED 0.55
Compound (SMILES): Cc1ccc(CCNC(=O)c2ccc(CNS(=O)(=O)c3ccccc3)cc2)cc1
InChIKey: HKSNNGYZQLTEBH-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 408.52, ALogP 3.45, HBA 3, HBD 2, PSA 75.27, QED 0.6
Compound (SMILES): COC(=O)c1ccc(C)c(NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)c1
InChIKey: QSVFCVNQEDDFDW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 436.49, ALogP 2.2, HBA 7, HBD 1, PSA 111.24, QED 0.63
Compound (SMILES): CCc1nn(CC(=O)N2CCC(C)CC2)c(=O)c2cc3occc3n12
InChIKey: WAMQUIFMKFDKQK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.4, ALogP 2.06, HBA 6, HBD 0, PSA 72.75, QED 0.73
Compound (SMILES): COCCCNc1nc2c(-c3ccccc3)nnn2c2ccccc12
InChIKey: ASMIWSROBAYRCK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 333.4, ALogP 3.39, HBA 6, HBD 1, PSA 64.34, QED 0.55
Compound (SMILES): Nn1c(SCC(=O)NCCCc2ccccc2)nnc1-c1cccnc1
InChIKey: DHDWOQXWNYQIPB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.47, ALogP 1.89, HBA 7, HBD 2, PSA 98.72, QED 0.36
Compound (SMILES): O=C(c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)N1CCOCC1
InChIKey: MVGJQAKHHQVJFB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.4, ALogP 2.1, HBA 4, HBD 1, PSA 75.71, QED 0.9
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cc3cc(C)ccc3nc2O)CC2CCCO2)cc1
InChIKey: ZXINOTLEMHXDDI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 442.54, ALogP 3.63, HBA 6, HBD 1, PSA 88.96, QED 0.6
Compound (SMILES): COC(=O)c1ccc(NC(=S)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: ZMBHSWAHVTVPQN-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 373.43, ALogP 2.22, HBA 5, HBD 1, PSA 75.02, QED 0.65
Compound (SMILES): COC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCc1ccc(N(C)C)cc1
InChIKey: FSCMLNCSMCKHEJ-XUZZJYLKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.51, ALogP 3.38, HBA 4, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): O=C(OCc1cccc([N+](=O)[O-])c1)c1cc2ccccc2oc1=O
InChIKey: BRGZBMZGIHMWQC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.28, ALogP 3.06, HBA 6, HBD 0, PSA 99.65, QED 0.32
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)OCO2)c1ccccc1
InChIKey: WEZOCEUXNBHQRC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 277.3, ALogP 2.22, HBA 4, HBD 1, PSA 64.63, QED 0.93
Compound (SMILES): CCc1ccc(CNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)cc1
InChIKey: UUPAZSKVRIVISC-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 395.48, ALogP 2.87, HBA 5, HBD 1, PSA 81.06, QED 0.74
Compound (SMILES): CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCc2ccccn2)s1
InChIKey: PMJULBYOEVEETO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 451.6, ALogP 3.48, HBA 8, HBD 1, PSA 106.09, QED 0.56
Compound (SMILES): Cc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1ccc(O)cc1
InChIKey: KZUXZSFZKWQYQT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.39, ALogP 5.45, HBA 3, HBD 1, PSA 50.44, QED 0.49
Compound (SMILES): Fc1ccccc1Cc1nnc2n1N=C(c1ccc(Cl)cc1)CS2
InChIKey: FEWJSVXKXMOINC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.83, ALogP 4.02, HBA 5, HBD 0, PSA 43.07, QED 0.71
Compound (SMILES): CCC(C)(C)NC(=O)C(c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21
InChIKey: CZWRHHBPXUVBCJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 476.61, ALogP 3.96, HBA 7, HBD 1, PSA 93.01, QED 0.39
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCCN(C(=O)Nc4cccc(F)c4)C3)CC2)cc1
InChIKey: BELKAXOTZICIMV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.5, ALogP 4.38, HBA 3, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): CCC(C(=O)NCCc1ccc(OC)c(OC)c1)n1nc(C)c2sc3ccccc3c2c1=O
InChIKey: PBQYISQCMMDVJG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 465.58, ALogP 4.25, HBA 7, HBD 1, PSA 82.45, QED 0.42
Compound (SMILES): COC(=O)CCCC(=O)OC
InChIKey: XTDYIOOONNVFMA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 160.17, ALogP 0.5, HBA 4, HBD 0, PSA 52.6, QED 0.56
Compound (SMILES): Cc1ccc(-n2ncc(C(=O)NCc3ccccc3C)c2-n2cccc2)cc1
InChIKey: MXGJPLDNDOBZDT-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 370.46, ALogP 4.21, HBA 4, HBD 1, PSA 51.85, QED 0.57
Compound (SMILES): CCOC(=O)c1cc(NC(=O)C2CCCO2)cc(C(=O)OCC)c1
InChIKey: QKMXEHKCECALOE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 335.36, ALogP 2.16, HBA 6, HBD 1, PSA 90.93, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)cc1
InChIKey: CXDXCYMSIMFWMX-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 482.56, ALogP 2.63, HBA 6, HBD 2, PSA 117.58, QED 0.54
Compound (SMILES): Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c(NCc3ccccc3)cc21
InChIKey: PDFXYEORCBVXNC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 478.62, ALogP 4.59, HBA 6, HBD 2, PSA 85.13, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1Cl)N(Cc1nc(O)c2ccccc2n1)Cc1cccs1
InChIKey: REPOKPDGIIIKPB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.91, ALogP 5.28, HBA 5, HBD 2, PSA 78.35, QED 0.46
Compound (SMILES): COc1cccc(C2CC(c3ccccc3C)n3nc(N)nc3N2)c1
InChIKey: NKLPIEBYMWRPTP-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 335.41, ALogP 3.32, HBA 6, HBD 2, PSA 77.99, QED 0.77
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc2)ccc1F
InChIKey: VJJGAZARSDROFN-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 471.51, ALogP 3.13, HBA 5, HBD 1, PSA 99.93, QED 0.62
Compound (SMILES): COc1ccc(CC(=O)O/N=C(\N)c2ccc(OC)cc2)cc1
InChIKey: WETQAEFHCNNQJQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.34, ALogP 2.11, HBA 5, HBD 1, PSA 83.14, QED 0.38
Compound (SMILES): COc1ccc(CNC(=O)CCc2c(C)nc3c(c(C)nn3-c3ccccc3)c2C)cc1
InChIKey: PPAIHXDQDFTJIY-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 428.54, ALogP 4.6, HBA 5, HBD 1, PSA 69.04, QED 0.47
Compound (SMILES): O=C(CNC(=O)c1cccc(F)c1)OCCOc1cccc(Cl)c1
InChIKey: IYWQBOQXYUJNJX-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 351.76, ALogP 2.83, HBA 4, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): CN(C)C(=O)Oc1cccc(-c2cn3cc(Cl)ccc3n2)c1
InChIKey: IEDZSHDNWUKYFJ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 315.76, ALogP 3.72, HBA 4, HBD 0, PSA 46.84, QED 0.72