lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2noc(CSCC(=O)Nc3ccc(C)cc3Br)n2)cc1OC
InChIKey: JAVOBVIZINNSPG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 478.37, ALogP 4.7, HBA 7, HBD 1, PSA 86.48, QED 0.5
Compound (SMILES): Cc1ccc2oc(-c3ccc(C)c(NC(=O)/C=C/c4ccco4)c3)nc2c1
InChIKey: BIOFSVSQNBXLQF-CSKARUKUSA-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 358.4, ALogP 5.36, HBA 4, HBD 1, PSA 68.27, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1
InChIKey: WJXFMDZLMASBAY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 272.26, ALogP 2.69, HBA 5, HBD 2, PSA 97.16, QED 0.66
Compound (SMILES): CCOc1ccc(-c2nnc(SCC(=O)O)n2Cc2ccccc2)cc1
InChIKey: SVBMIQUURTUWKT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 369.45, ALogP 3.57, HBA 6, HBD 1, PSA 77.24, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)c2cc(-c3cccc(Cl)c3)on2)n(-c2ccccc2)n1
InChIKey: DLAGCJXISHXCMG-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 378.82, ALogP 4.74, HBA 5, HBD 1, PSA 72.95, QED 0.56
Compound (SMILES): Cc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCCc4ccc(Cl)cc4)CC3)s2)cc1
InChIKey: UXXZIURQAVOGQX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 535.12, ALogP 5.48, HBA 7, HBD 2, PSA 75.08, QED 0.3
Compound (SMILES): Cc1nnc(C)c2c(C)n(Cc3ccc(Cl)cc3)c(C)c12
InChIKey: CYRSJSOHAFUPAA-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 299.81, ALogP 4.37, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)N(Cc1ccccc1)C1CCS(=O)(=O)C1
InChIKey: DIEGCRVHUANPMO-DHZHZOJOSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.9, ALogP 3.57, HBA 3, HBD 0, PSA 54.45, QED 0.73
Compound (SMILES): CC1Sc2ccc(C(=O)Nc3ccccc3OC(F)F)cc2NC1=O
InChIKey: AKQLOHBXTFLUJR-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 364.37, ALogP 3.97, HBA 4, HBD 2, PSA 67.43, QED 0.86
Compound (SMILES): COc1cc2nc(NCC3CCCO3)n3nc(-c4cccnc4)nc3c2cc1OC
InChIKey: AANGWBRVHPYSBI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 406.45, ALogP 2.95, HBA 9, HBD 1, PSA 95.69, QED 0.52
Compound (SMILES): Cc1nnc(NC(=O)CN2CCN(Cc3ccccc3Cl)CC2)s1
InChIKey: ONHVILZBWFFDKG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 365.89, ALogP 2.26, HBA 6, HBD 1, PSA 61.36, QED 0.88
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3N3CCCCC3)CC2)cc1
InChIKey: AWXIVDKWGWOYFX-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 441.6, ALogP 4.02, HBA 4, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): COc1ccc(CNC(=O)C(OC(C)=O)c2ccccn2)cc1
InChIKey: RPBQTXSJNDXFAJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 314.34, ALogP 2.01, HBA 5, HBD 1, PSA 77.52, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(c2ccc3cc(S(=O)(=O)N4CCCCC4)ccc3n2)CC1
InChIKey: BNGBTGFVSZJOMA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 466.61, ALogP 3.74, HBA 6, HBD 0, PSA 65.98, QED 0.57
Compound (SMILES): CC(C)OC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2
InChIKey: XPFCNMQJNPXHKD-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 349.48, ALogP 4.51, HBA 5, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2ccc3ccccc3c2)c([N+](=O)[O-])cc1OC
InChIKey: CNGKTZCNXQMODT-RQZCQDPDSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 403.39, ALogP 4.31, HBA 6, HBD 1, PSA 114.49, QED 0.28
Compound (SMILES): C=CCNC(=S)NNC(=O)c1cc(-c2cccnc2)nc2ccccc12
InChIKey: OMLXJUUIPKNWTQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.45, ALogP 2.59, HBA 4, HBD 3, PSA 78.94, QED 0.38
Compound (SMILES): O=C(CN1CCCC1)Nc1c2c(nc3ccccc13)N(Cc1ccccc1)CC2.O=C(O)C(=O)O
InChIKey: LBMAMWDBBOZISS-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 386.5, ALogP 3.83, HBA 4, HBD 1, PSA 48.47, QED 0.72
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCC4)cc1OC
InChIKey: OEKHNMVQPIAKLS-YRNVUSSQSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 405.45, ALogP 3.4, HBA 6, HBD 1, PSA 82.45, QED 0.66
Compound (SMILES): Cc1ccccc1N=C(S)Nc1ccccn1
InChIKey: NWZAUKPEJKZNCA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 243.34, ALogP 3.42, HBA 2, HBD 2, PSA 37.28, QED 0.48
Compound (SMILES): COCCCn1c(SCC(=O)Nc2oc(C)c3c(C)nnc(O)c23)nc2sc3c(c2c1=O)CCC3
InChIKey: YGYAXCHJOQZBRY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 515.62, ALogP 3.57, HBA 11, HBD 2, PSA 132.37, QED 0.21
Compound (SMILES): O=S(=O)(NCCc1ccccc1)c1ccc(Br)s1
InChIKey: YEXAETJIDJUITM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.27, ALogP 3.03, HBA 3, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4Cl)nc4ccccc34)cc2)c1C
InChIKey: UROZAHXMNISVLP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 533.01, ALogP 6.21, HBA 6, HBD 2, PSA 114.19, QED 0.27
Compound (SMILES): O=C(O)/C=C/C(=O)NC1CC1
InChIKey: JRJTUGAKFMYQEE-ONEGZZNKSA-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 155.15, ALogP -0.09, HBA 2, HBD 2, PSA 66.4, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)CSc2nncn2C)cc1
InChIKey: SNKNUVBTVLOMDX-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 278.34, ALogP 1.55, HBA 6, HBD 1, PSA 69.04, QED 0.84
Compound (SMILES): Cc1cccc(C(=O)NNC(=O)CN2C(=O)c3ccccc3C2=O)c1
InChIKey: LYCDVOWZJAEPAX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 337.34, ALogP 1.05, HBA 4, HBD 2, PSA 95.58, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc4c(cc3nc2O)OCCO4)cc1
InChIKey: YDSACXQZQSDTAX-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 499.52, ALogP 4.98, HBA 7, HBD 2, PSA 102.38, QED 0.4
Compound (SMILES): CCCSc1nsc(NC(=O)CCC)n1
InChIKey: VHSAIAORMGCWFP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 245.37, ALogP 2.78, HBA 5, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CCCC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c(F)c1
InChIKey: BWRFYUFVNHYVJN-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 390.48, ALogP 3.32, HBA 4, HBD 0, PSA 57.69, QED 0.71
Compound (SMILES): Cc1ccc(N=C(S)N(CCC(C)C)C(C)c2ccncc2)c(Cl)c1
InChIKey: FZKZQIQQMQNHFF-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 375.97, ALogP 6.07, HBA 2, HBD 1, PSA 28.49, QED 0.38
Compound (SMILES): O=C(CSc1nc(N2CCOCC2)nc(N2CCOCC2)n1)Nc1cccc(C(F)(F)F)c1
InChIKey: XEEHCGOGUHGQOW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 484.5, ALogP 2.29, HBA 9, HBD 1, PSA 92.71, QED 0.62
Compound (SMILES): COc1ccc(C(C)C)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1
InChIKey: VYHJMXIIIUENJH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.51, ALogP 3.33, HBA 4, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): CCCCOC(=O)/C=C/c1c(C)nc(O)nc1O
InChIKey: QTGNWWGZSLWXMQ-AATRIKPKSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 252.27, ALogP 1.55, HBA 6, HBD 2, PSA 92.54, QED 0.47
Compound (SMILES): CCc1cccc(C)c1NC(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1
InChIKey: XGDMSOSCPCTFHP-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 428.51, ALogP 3.13, HBA 6, HBD 1, PSA 105.4, QED 0.67
Compound (SMILES): CCOC(=O)c1cnn(-c2cc(C)c3ccccc3n2)c1N
InChIKey: YOLADONJJNKOAX-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 296.33, ALogP 2.49, HBA 6, HBD 1, PSA 83.03, QED 0.75
Compound (SMILES): O=C(Nc1ccncc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIKey: YCEULGLKUQGSIN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 364.38, ALogP 2.71, HBA 5, HBD 1, PSA 93.2, QED 0.59
Compound (SMILES): C=CCn1c(COc2ccc(Cl)cc2)nnc1SCc1ccc(C#N)cc1
InChIKey: BHXFSOZVBKNXEG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 396.9, ALogP 4.86, HBA 6, HBD 0, PSA 63.73, QED 0.4
Compound (SMILES): O=C1[C@@H]2[C@H](C(=O)N1n1cnnc1)[C@H]1C=C[C@@H]2C1
InChIKey: CIKKCPZUSSSBJK-OJOKCITNSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 230.23, ALogP -0.28, HBA 5, HBD 0, PSA 68.09, QED 0.49
Compound (SMILES): O=C(CCC(=O)NC1CCCCCCC1)Nc1nnc(C(F)(F)F)s1
InChIKey: JDTWLVFHLHLNBP-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 378.42, ALogP 3.5, HBA 5, HBD 2, PSA 83.98, QED 0.82
Compound (SMILES): Cn1c(CSc2ccccc2)c(C#N)c2ccccc21
InChIKey: XUTSPRNFWFULEQ-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. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.38, ALogP 4.34, HBA 3, HBD 0, PSA 28.72, QED 0.67
Compound (SMILES): Cc1nnc(O)n1-c1ccc(OC(F)(F)F)cc1
InChIKey: ZJFJZEHTEWUCEU-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 = 100 nM (pChEMBL 7)
Descriptors: MW 259.19, ALogP 2.18, HBA 5, HBD 1, PSA 60.17, QED 0.9
Compound (SMILES): Cc1cc(-c2ccccc2)nc(N2CCN(c3ccccn3)CC2)n1
InChIKey: UEAXYBGZSWBIHK-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 331.42, ALogP 3.17, HBA 5, HBD 0, PSA 45.15, QED 0.74
Compound (SMILES): CCc1ccc2occ(CC(=O)Nc3c(C(=O)Nc4ccc(C)cc4)oc4ccccc34)c2c1
InChIKey: INHUDOWMVUAAEJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1122018.5 nM (pChEMBL 2.950000047683716)
Descriptors: MW 452.51, ALogP 6.48, HBA 4, HBD 2, PSA 84.48, QED 0.31
Compound (SMILES): COc1ccc(N(CC(=O)NCc2ccc(C)cc2)S(=O)(=O)c2c(C)nc(O)nc2O)cc1
InChIKey: GYRYZHYELZRSGU-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 25902.4 nM (pChEMBL 4.590000152587891)
Descriptors: MW 472.52, ALogP 2.02, HBA 8, HBD 3, PSA 141.95, QED 0.45
Compound (SMILES): COc1ccc(-c2ccc(C)cc2)cc1C1C2C=CCCC2(C)C(=O)N1Cc1ccccc1
InChIKey: UYTCXJUVDNZGAE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.58, ALogP 6.73, HBA 2, HBD 0, PSA 29.54, QED 0.41
Compound (SMILES): Cc1nc(SCC(=O)Nc2ccc(Br)cc2)[nH]c(=O)c1Cc1ccccc1
InChIKey: QBDYDTXVYPHCSV-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 444.35, ALogP 4.16, HBA 4, HBD 2, PSA 74.85, QED 0.44
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)c1C
InChIKey: JCOOKPUJDNVDIS-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 407.86, ALogP 5.18, HBA 5, HBD 1, PSA 77.25, QED 0.49
Compound (SMILES): CCOC(=O)C1CCCN(S(=O)(=O)c2cc3nc(O)c(O)nc3cc2C)C1
InChIKey: FYVPMXXWJXCQFT-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 395.44, ALogP 1.31, HBA 8, HBD 2, PSA 129.92, QED 0.74
Compound (SMILES): COc1cccc([C@H]2Oc3ccc(OC)cc3/C(=N\OC[C@@H](O)[C@@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3O)[C@@H]2O)c1
InChIKey: KTQFNXRIPHKGTG-XORURDMMSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 517.53, ALogP 1.52, HBA 11, HBD 3, PSA 137.66, QED 0.46
Compound (SMILES): Cc1nnc(SCC(=O)NC(C)(C)C)n1NCc1ccc(N(C)C)cc1
InChIKey: KNIMIHVTKUGTFF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 376.53, ALogP 2.4, HBA 7, HBD 2, PSA 75.08, QED 0.72
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1C[S+]([O-])CC(=O)NC1CCCCC1
InChIKey: KCWAHABDGFHORM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.47, ALogP 3.49, HBA 4, HBD 1, PSA 78.19, QED 0.78
Compound (SMILES): O=C(c1cc(C2CC2)nc2ccccc12)N1N=C(C(F)F)CC1(O)C(F)F
InChIKey: GFUNKOMCJIPYDW-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 381.33, ALogP 3.53, HBA 4, HBD 1, PSA 65.79, QED 0.82
Compound (SMILES): COc1ccc(CCNC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC
InChIKey: OZTMJSBGKPNAQQ-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 389.43, ALogP 2.46, HBA 6, HBD 2, PSA 102.73, QED 0.43
Compound (SMILES): CCC(=O)c1ccc(N2CCC(C)CC2)c(F)c1
InChIKey: XIJOVIJJXPEGNM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 249.33, ALogP 3.65, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): Cc1cccc(NC(=O)C(c2ccccc2Cl)N2CCOCC2)c1
InChIKey: WOOHMALHWYOYBW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.84, ALogP 3.66, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): Cc1cc(=O)oc2cc(OC(C)C(=O)Nc3ccc(C(N)=O)cc3)ccc12
InChIKey: CTRNDPRCFQGNQE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 366.37, ALogP 2.61, HBA 5, HBD 2, PSA 111.63, QED 0.67
Compound (SMILES): Cc1cc(Br)cc2c1N(Cc1ccccc1OC(C)C)C(=O)C2=O
InChIKey: KLSPBDXCKQKPTA-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 388.26, ALogP 4.27, HBA 3, HBD 0, PSA 46.61, QED 0.74
Compound (SMILES): O=C1C=C(c2ccccc2)C(O)(c2ccccc2)C1
InChIKey: UYKCAQGCJCECGZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 250.3, ALogP 2.93, HBA 2, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): CN(C)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey: UPBAKFPSOFSREO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 280.33, ALogP -1.06, HBA 8, HBD 1, PSA 77.09, QED 0.77
Compound (SMILES): CC(NS(=O)(=O)c1ccccc1)C1COc2ccccc2O1
InChIKey: BIVMEGGPGLDKAG-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 319.38, ALogP 2.19, HBA 4, HBD 1, PSA 64.63, QED 0.94
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nc3ccccc3o2)cc1
InChIKey: GBOGVJLFJOCYHA-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 342.42, ALogP 3.29, HBA 5, HBD 1, PSA 64.36, QED 0.67
Compound (SMILES): CCC1=NN=C(c2ccc(F)cc2)C(c2c[nH]c3ccccc23)N1O
InChIKey: SMBIJQQMJJTRIH-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 336.37, ALogP 4.27, HBA 4, HBD 2, PSA 63.98, QED 0.75
Compound (SMILES): CCN(CC)S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1
InChIKey: LEUMSGFMRGJRBW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 374.88, ALogP 2.47, HBA 6, HBD 1, PSA 92.26, QED 0.78
Compound (SMILES): CCOc1cc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)ccc1OC.O=C(O)C(=O)O
InChIKey: PCNGGSZUNRSPOK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.53, ALogP 2.74, HBA 5, HBD 0, PSA 59.08, QED 0.68
Compound (SMILES): C1=C(C(c2nnnn2C2CCCCC2)N2CCCCC2)COc2ccccc21
InChIKey: AFGGQOIKESIMPW-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 379.51, ALogP 4.18, HBA 6, HBD 0, PSA 56.07, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2ccccc2)cc1N
InChIKey: XTTHAADPPZNOBT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 277.35, ALogP 2.25, HBA 4, HBD 1, PSA 69.39, QED 0.87
Compound (SMILES): COc1cccc2c1cc1c(=O)n(CC(=O)N3CCN(c4cccc(Cl)c4)CC3)nc(C)n12
InChIKey: XVHCRRKTOOBCIW-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 465.94, ALogP 2.97, HBA 7, HBD 0, PSA 72.08, QED 0.46
Compound (SMILES): COc1ccc(C(=O)Cn2c(NCCCl)nc3ccccc32)cc1.Cl
InChIKey: CZEVPPKFGXIORX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.81, ALogP 3.58, HBA 5, HBD 1, PSA 56.15, QED 0.53
Compound (SMILES): NC(=O)CNC(=O)[C@@H]1CC2(CC(c3cccc(Br)c3)=NO2)CN1C(=O)c1ccc(Br)cc1
InChIKey: AVMADRBYSZXKDG-HXBUSHRASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 564.23, ALogP 2.59, HBA 5, HBD 2, PSA 114.09, QED 0.58
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)NNC(=O)c1cccnc1
InChIKey: WFSVLRMZGUCOCN-SXGWCWSVSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 456.51, ALogP 1.86, HBA 8, HBD 2, PSA 109.86, QED 0.4
Compound (SMILES): COc1ccc(C(=O)N[C@H](C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(C)C)cc1
InChIKey: DEBGBKSYFRVWPA-NRFANRHFSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 475.57, ALogP 2.11, HBA 6, HBD 2, PSA 114.04, QED 0.6
Compound (SMILES): O=S(=O)(Nc1ccc(N=Nc2ccc(O)c3ccccc23)cc1)c1ccccc1
InChIKey: NFTGEHUQQIZWGW-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 403.46, ALogP 5.76, HBA 5, HBD 2, PSA 91.12, QED 0.41
Compound (SMILES): COc1ccc(CN2CC(C(=O)NCCCN3CCN(C)CC3)CC2=O)cc1
InChIKey: GLRXKNAXDQZKSB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 388.51, ALogP 0.8, HBA 5, HBD 1, PSA 65.12, QED 0.67
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)NCCN1CCOCC1
InChIKey: QQHYSBWMEANGCS-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 313.85, ALogP 2.49, HBA 3, HBD 2, PSA 36.86, QED 0.51
Compound (SMILES): O=C(CC1CCCCC1)NCc1ccccn1
InChIKey: ZOHWNPOCXZIWMI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 232.33, ALogP 2.67, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)NCCc2ccccc2)cc1OCc1ccccc1
InChIKey: XXRSOIVSMPVZMQ-XQNSMLJCSA-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 412.49, ALogP 4.54, HBA 4, HBD 1, PSA 71.35, QED 0.41
Compound (SMILES): O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccc(F)cc1
InChIKey: DQSGCJWPIQGCAO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.37, ALogP 3.03, HBA 2, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): CC(=O)N1CC(C)Sc2ccc(S(=O)(=O)NCCc3ccc(C)cc3)cc21
InChIKey: WKGSJOWYTGNZRW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 404.56, ALogP 3.36, HBA 4, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): CC(C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)c2ccccc2C1=O
InChIKey: XOUWMMDJOYRBEO-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 393.47, ALogP 3.51, HBA 5, HBD 1, PSA 90.27, QED 0.64
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C(=O)OCc3cc(=O)n4c(C)csc4n3)cc2)c1
InChIKey: VGGGYGACEYEQKN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.49, ALogP 3.98, HBA 7, HBD 1, PSA 89.77, QED 0.48
Compound (SMILES): CCc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2
InChIKey: USKHCLAXJXCWMO-OAHLLOKOSA-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 326.51, ALogP 5.05, HBA 3, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccccn4)ccc1c23
InChIKey: NWQPAOCJMSOVLG-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.4, ALogP 3.02, HBA 4, HBD 1, PSA 79.37, QED 0.78
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: NUZCZZRTNXONGS-NTEUORMPSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 372.4, ALogP 2.16, HBA 6, HBD 1, PSA 119.48, QED 0.47
Compound (SMILES): Cn1c(Br)nc2c1c(=O)n(CC(O)COc1ccccc1)c(=O)n2C
InChIKey: MDXIJBWZPIMJKL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 409.24, ALogP 0.64, HBA 8, HBD 1, PSA 91.28, QED 0.62
Compound (SMILES): CN=C(NC(=O)Nc1c(C)cccc1C)NC(=O)Nc1c(C)cccc1C
InChIKey: GKIUUVWTTVWLII-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.45, ALogP 3.85, HBA 3, HBD 4, PSA 94.62, QED 0.48