lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=Cc1ccc(Cn2c(C(=O)O)c(CNC3CCCCC3)c3ccc(OC)cc32)cc1
InChIKey: UCYJNMKAWYBLAZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.54, ALogP 5.46, HBA 4, HBD 2, PSA 63.49, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)CN(C)C(=O)c2cccc(-n3cccc3)c2)cc1
InChIKey: FOIDFXYKADPQMD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 363.42, ALogP 3.2, HBA 4, HBD 1, PSA 63.57, QED 0.73
Compound (SMILES): CCn1cc(C(=O)NCCc2ccc(OC)c(OC)c2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIKey: JSOHEMDAPSLEDO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 541.67, ALogP 3.58, HBA 7, HBD 1, PSA 106.94, QED 0.44
Compound (SMILES): Cc1ccc(N(Cc2cccs2)C(=O)c2ccc(OC(C)C)cc2)cc1
InChIKey: POPLYGVPDALNJO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 365.5, ALogP 5.69, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CC(=O)c1cccc(-c2csc3ncnc(Sc4nnnn4C)c23)c1
InChIKey: KNVBOZXKUXBZHJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Assay Multiplex Screening to Identify Dual Action Probes in a Cell Model of Huntington: Cytoprotection in HTT Q25 expressing cells (ATP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.45, ALogP 3.24, HBA 9, HBD 0, PSA 86.45, QED 0.4
Compound (SMILES): CCOc1ccc(S(=O)(=O)c2cn(C)c3ccccc3c2=O)cc1
InChIKey: WWMGXTOHRRHODG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.4, ALogP 2.77, HBA 5, HBD 0, PSA 65.37, QED 0.73
Compound (SMILES): COc1cc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)ccc1OCc1ccccc1
InChIKey: GIYROCWHJNIBQK-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 450.54, ALogP 6.04, HBA 4, HBD 1, PSA 50.8, QED 0.37
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1-c1cccc(C(F)(F)F)c1
InChIKey: VFEPAYQAMPXWKH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 393.79, ALogP 5.83, HBA 2, HBD 1, PSA 42.23, QED 0.59
Compound (SMILES): O=C1C(c2ccc(C(F)(F)F)cc2)=C(Nc2ccc(Cl)cc2)c2ccccc21
InChIKey: UHXIEEMJZCVSML-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 399.8, ALogP 6.54, HBA 2, HBD 1, PSA 29.1, QED 0.54
Compound (SMILES): O=C(c1csnn1)N1CCC[C@@]2(CCN(C(c3ccccc3)c3ccccc3)C2)C1
InChIKey: DOHDXLBQYWAAFJ-DEOSSOPVSA-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 418.57, ALogP 4.26, HBA 5, HBD 0, PSA 49.33, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)c3cccnc3Sc3ccccc32)cc1C
InChIKey: WNEMWMGXSOUNNC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.48, ALogP 4.45, HBA 4, HBD 1, PSA 62.3, QED 0.72
Compound (SMILES): CCc1ccc(Oc2c(C(F)(F)F)oc3c(CN4CCCC(C)C4)c(O)ccc3c2=O)cc1
InChIKey: RZHTXXXIHVYPGJ-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 461.48, ALogP 6.1, HBA 5, HBD 1, PSA 62.91, QED 0.5
Compound (SMILES): CSc1ccc(CCNS(=O)(=O)c2cc(-c3cc(C)no3)ccc2C)cc1
InChIKey: IHFXRVULJGYBEX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.54, ALogP 4.2, HBA 5, HBD 1, PSA 72.2, QED 0.6
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)NC2CCSC2=O)c1
InChIKey: BFEDQDAKSNRNQV-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 3224 nM (pChEMBL 5.489999771118164)
Descriptors: MW 285.39, ALogP 1.61, HBA 4, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): c1cncc(-c2nccc(NCc3cccs3)n2)c1
InChIKey: YZYVKYWORLHIDD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 268.35, ALogP 3.21, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): COc1ccc(Cn2nnc(C(=O)Nc3cc(OC)ccc3OC)c2N)cc1
InChIKey: UMKUUTVVNRGZBP-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 383.41, ALogP 2.19, HBA 8, HBD 2, PSA 113.52, QED 0.64
Compound (SMILES): CS(=O)(=O)CCC(C(=O)Nc1cccc(C(F)(F)F)c1)N1Cc2ccccc2C1=O
InChIKey: CDVWEKIDQRHBOY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.44, ALogP 3.1, HBA 4, HBD 1, PSA 83.55, QED 0.75
Compound (SMILES): Fc1ccccc1-c1ccc(-c2nc3ccc(Cl)cn3c2Nc2ccc(Cl)cc2)o1
InChIKey: MXKJCWMNOAFNLS-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary LDH Assay for Activators of Human Liver Pyruvate Kinase: for Probe SAR. (Class of assay: confirmatory) [Related pubchem assays: 1540, 2576, 2535, 2095, 1751, 2536, 2533, 2562, 2534, 1631 ]
Measurement: Potency = 8191.1 nM (pChEMBL 5.090000152587891)
Descriptors: MW 438.29, ALogP 7.45, HBA 4, HBD 1, PSA 42.47, QED 0.32
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2ccc(-c3nc(COc4ccccc4)c(C)o3)cc2)c1
InChIKey: HKVAUGDKFNKOSA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 444.49, ALogP 5.5, HBA 6, HBD 1, PSA 82.82, QED 0.39
Compound (SMILES): CCc1ccc(NC(=O)Cn2c(=O)n(CC3CCCO3)c(=O)c3cc(OC)c(OC)cc32)cc1
InChIKey: HYOBNPFMRLHNKQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 467.52, ALogP 2.56, HBA 8, HBD 1, PSA 100.79, QED 0.55
Compound (SMILES): O=C1N(c2ccccc2C(F)(F)F)O[C@@]1(c1ccccc1)C1CCCCC1
InChIKey: CGYYGHLJMJRMRO-FQEVSTJZSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.39, ALogP 5.46, HBA 2, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): COc1ccc(C2CC(=O)Oc3ccc(O)cc32)cc1
InChIKey: IKKHOQDXLZEWNW-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 = 141253.8 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 270.28, ALogP 2.84, HBA 4, HBD 1, PSA 55.76, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)CCC(=O)NCc2ccc(Cl)cc2)cc1
InChIKey: UVIKGWNOYPUGKU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.8, ALogP 3.93, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): CC1CCN(C(=O)Cn2c(=O)n(CC3CCC(C(=O)NC(C)C)CC3)c(=O)c3sccc32)CC1
InChIKey: RKLAXCURICAMJF-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 488.65, ALogP 2.81, HBA 7, HBD 1, PSA 93.41, QED 0.68
Compound (SMILES): CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12.Cl
InChIKey: KXPXJGYSEPEXMF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.36, ALogP 0.92, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): Cc1ccc(-n2ncc3c(NCCCn4ccnc4)ncnc32)cc1Cl
InChIKey: JTJJUCQAZREEBD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.84, ALogP 3.48, HBA 7, HBD 1, PSA 73.45, QED 0.53
Compound (SMILES): Cc1cccc(-c2nc3scc(CCNC(=O)c4ccccc4Cl)n3n2)c1
InChIKey: XNXKZSDRWYPNTE-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 396.9, ALogP 4.39, HBA 5, HBD 1, PSA 59.29, QED 0.54
Compound (SMILES): CCc1ccc(NC(=O)c2sc3nc(C)c(Cl)c(C)c3c2NC(=O)c2ccccc2)cc1
InChIKey: VQBREBHQNHHNDG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 463.99, ALogP 6.63, HBA 4, HBD 2, PSA 71.09, QED 0.35
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CCC(=O)Nc3ccc4nc(N5CCOCC5)cc(C)c4c3)CC2)c1
InChIKey: NAAXNZNHMKIXKU-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: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 515.66, ALogP 4.06, HBA 6, HBD 1, PSA 78.01, QED 0.53
Compound (SMILES): CCOC(=O)CC(NC(=O)c1cc2c(=O)n3cccc(C)c3nc2s1)c1ccc(OCC(C)C)c(OC)c1
InChIKey: XJKSBOLBISIWOB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 537.64, ALogP 4.69, HBA 9, HBD 1, PSA 108.23, QED 0.29
Compound (SMILES): Cc1c(C(=O)Nc2nc(-c3ccccn3)cs2)oc2ccccc12
InChIKey: VMAZQTQKKSBCEB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.39, ALogP 4.51, HBA 5, HBD 1, PSA 68.02, QED 0.6
Compound (SMILES): COc1ccccc1OCCn1cc(C(=O)c2cccs2)c2ccccc21
InChIKey: CSTJASMLGHUGHP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.47, ALogP 5.02, HBA 5, HBD 0, PSA 40.46, QED 0.42
Compound (SMILES): CN(C)c1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(-c3ccccc3)c2n1
InChIKey: YTMJYZOCVNZPMB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.84, ALogP 3.56, HBA 6, HBD 0, PSA 63.91, QED 0.55
Compound (SMILES): Cc1ccccc1C(=O)NNC(=O)C1CCN(C(=O)Nc2ccccc2)CC1
InChIKey: MBJGRZUGBPOJOQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 380.45, ALogP 2.7, HBA 3, HBD 3, PSA 90.54, QED 0.72
Compound (SMILES): CC1=C(C(=O)NCc2cccc(F)c2)C2(CCCCC2)OC1=O
InChIKey: FWCXHBPXKDXHFM-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 317.36, ALogP 3.02, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): COc1ccc(-n2ccn(Cc3ccc(C)cc3)c(=O)c2=O)cc1OC
InChIKey: NGNBGUCHFFTJSS-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 = 141253.8 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 352.39, ALogP 2.37, HBA 6, HBD 0, PSA 62.46, QED 0.66
Compound (SMILES): O=C(Nc1cccc2c1CCCC2)N1CCOc2ccc(Cl)cc21
InChIKey: XFUXCPOEDUMKOC-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 342.83, ALogP 4.65, HBA 2, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): CCOc1ccccc1Nc1ccc2cc(S(=O)(=O)N3CCCCC3)ccc2n1
InChIKey: OHDPHBWOTHOLAI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 411.53, ALogP 4.55, HBA 5, HBD 1, PSA 71.53, QED 0.64
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(OCc3cc(=O)n4ccsc4n3)cc2)cc1C
InChIKey: GTGIHFOFOJJCLL-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 435.51, ALogP 3.97, HBA 7, HBD 1, PSA 81.93, QED 0.48
Compound (SMILES): CCC(C(=O)NCc1ccccc1)n1ncn2c(cc3occc32)c1=O
InChIKey: ADDYOROSZBDTJB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.38, ALogP 2.51, HBA 6, HBD 1, PSA 81.54, QED 0.6
Compound (SMILES): CCOc1ccc(-c2nc(C(N)=O)c3c(n2)n(-c2ccc4c(c2)OCO4)c(=O)n3CC)cc1
InChIKey: WIYAQYMMERBMQB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 447.45, ALogP 2.5, HBA 9, HBD 1, PSA 123.49, QED 0.48
Compound (SMILES): Cc1ccc2c(c1)c(=O)c(C(=O)c1ccncc1)cn2CC(=O)Nc1c(C)cccc1C
InChIKey: FBQZEMIXGRLVTL-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 425.49, ALogP 4.19, HBA 5, HBD 1, PSA 81.06, QED 0.49
Compound (SMILES): CCOc1cccc(C(=O)N(Cc2ccc(N(C)C)cc2)CC2CCCO2)c1
InChIKey: LRMHHAUCHYBTSK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.5, ALogP 3.97, HBA 4, HBD 0, PSA 42.01, QED 0.69
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12
InChIKey: WSHNOFKKEWNFQJ-KUXBLMNESA-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 499.56, ALogP 4.58, HBA 5, HBD 2, PSA 105.84, QED 0.33
Compound (SMILES): CCOC(=O)c1ccc2ncc3c(-c4ccccc4)nn(-c4ccc(F)c(Cl)c4)c3c2c1
InChIKey: LUFXJOBTIJZCLJ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 445.88, ALogP 6.21, HBA 5, HBD 0, PSA 57.01, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIKey: FAONGYOJFMULFN-WMZOPIPTSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 486.57, ALogP 2.76, HBA 7, HBD 3, PSA 139.48, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)N(CCCCCOCc1ccccc1)OCc1ccccc1
InChIKey: KMSVSDZFSBRRAX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.53, ALogP 5.74, HBA 4, HBD 0, PSA 48, QED 0.36
Compound (SMILES): O=C(c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1[S+]2[O-])N1CCCCC1
InChIKey: HZZLYXQLEVJASV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 479, ALogP 5.29, HBA 3, HBD 0, PSA 63.68, QED 0.48
Compound (SMILES): CCOc1ccccc1CNC(=O)c1cccn1-c1nnc(N2CCCC2)s1
InChIKey: XPKPMPHQFTWIIP-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 397.5, ALogP 3.26, HBA 7, HBD 1, PSA 72.28, QED 0.66
Compound (SMILES): O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NZIGMFUVQTXHJU-FQEVSTJZSA-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 421.45, ALogP 2.86, HBA 5, HBD 2, PSA 105.84, QED 0.57
Compound (SMILES): O=C(Nc1ccon1)c1nc[nH]c1C(=O)NCc1ccccc1
InChIKey: CDNRIUUXFWMJER-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 311.3, ALogP 1.58, HBA 5, HBD 3, PSA 112.91, QED 0.66
Compound (SMILES): O=C(NCc1ccc2c(c1)CCN2C(=O)c1ccccc1)c1cc2ccccc2[nH]1
InChIKey: SZFJUWVWSYMMQT-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 395.46, ALogP 4.3, HBA 2, HBD 2, PSA 65.2, QED 0.54
Compound (SMILES): O=C(C[C@@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@@H]2CCCN2C1=O)NCCO
InChIKey: IQBXIWRNCFTMLL-SELVIKPESA-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 575.66, ALogP 2.89, HBA 7, HBD 3, PSA 134.27, QED 0.34
Compound (SMILES): COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc(Cl)c1OCc1ccccc1F
InChIKey: NRMZWGCIGMGYFZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 427.86, ALogP 4.85, HBA 4, HBD 3, PSA 79.14, QED 0.39
Compound (SMILES): CCOC(=O)c1sc2ncn(CC(=O)Nc3cc(Cl)ccc3C)c(=O)c2c1C
InChIKey: KFWDIOQEORGMJL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 419.89, ALogP 3.54, HBA 7, HBD 1, PSA 90.29, QED 0.64
Compound (SMILES): COC(=O)c1cc2oc3ccccc3c2n1Cc1nc(-c2ccccc2Cl)oc1C
InChIKey: RDJRDHXKAYEPDI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.85, ALogP 5.84, HBA 6, HBD 0, PSA 70.4, QED 0.34
Compound (SMILES): CCSc1ccc(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1
InChIKey: ONYGLXWISRBQNK-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 404.56, ALogP 6.64, HBA 4, HBD 1, PSA 41.99, QED 0.38
Compound (SMILES): Cc1nc2c(-c3ccc(F)cc3)c(C)nn2c(C)c1CCC(=O)NCc1ccc(F)cc1
InChIKey: WQUNTGCNFUGQQV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 434.49, ALogP 4.85, HBA 4, HBD 1, PSA 59.29, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1
InChIKey: UMXZBKBOZKCFAK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 480.9, ALogP 5.36, HBA 3, HBD 1, PSA 66.48, QED 0.55
Compound (SMILES): O=C(O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1
InChIKey: VOKUNIHUYJCIJL-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 302.38, ALogP 1.04, HBA 5, HBD 1, PSA 87.57, QED 0.82
Compound (SMILES): COc1cccc(C2CC(=O)Nc3cc(OC)c(OC)c(OC)c32)c1OC(C)C
InChIKey: OLMLIRKVNQKLFO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 401.46, ALogP 3.98, HBA 6, HBD 1, PSA 75.25, QED 0.76
Compound (SMILES): COc1ccc(-c2nc3cnc(OC)nc3n(Cc3cccc(OC)c3)c2=O)cc1
InChIKey: NMTXFMNCOFPEEI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 404.43, ALogP 2.93, HBA 8, HBD 0, PSA 88.36, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1
InChIKey: RAEWMVJAKDIZOV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 395.46, ALogP 2.3, HBA 7, HBD 0, PSA 102.64, QED 0.42
Compound (SMILES): COc1ccc(-c2sc3cc(OC)c(OC)cc3c2C#CC2(O)CCCCC2)cc1
InChIKey: BGCHXDIKSAWCKV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 422.55, ALogP 5.64, HBA 5, HBD 1, PSA 47.92, QED 0.55
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1
InChIKey: VRDQMPGQULFGAQ-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 388.49, ALogP 6, HBA 4, HBD 1, PSA 51.22, QED 0.46
Compound (SMILES): Cn1ccc2cc(S(=O)(=O)N3CCCN(C(=O)Nc4ccccc4Br)CC3)ccc21
InChIKey: VCMXUBNPEHZMKI-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 491.41, ALogP 3.87, HBA 4, HBD 1, PSA 74.65, QED 0.6
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)C(=O)NCCc2sc(-c3ccccc3)nc2C)c1
InChIKey: WQLFJSGTDIMGKB-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 422.51, ALogP 3.37, HBA 5, HBD 3, PSA 100.19, QED 0.53
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)cc1
InChIKey: WQQOKZIMCGLPNV-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: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 461.57, ALogP 3.74, HBA 7, HBD 0, PSA 90.19, QED 0.46
Compound (SMILES): N#Cc1ccc(Cl)cc1NC(=O)CNc1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: PWUOFSSEZRHNIK-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 418.91, ALogP 3.05, HBA 5, HBD 2, PSA 102.3, QED 0.75
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(CCC(=O)NCc2cccc(C)c2)c1C
InChIKey: YKEWOINYWYIHAU-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 342.44, ALogP 3.37, HBA 3, HBD 2, PSA 71.19, QED 0.76
Compound (SMILES): COc1cc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC
InChIKey: YRTDHSSXVUTKPG-OZXSUGGESA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 523.61, ALogP 4.91, HBA 6, HBD 1, PSA 102.37, QED 0.45
Compound (SMILES): CCOC(=O)c1c(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3Cl)CC2)c(C)n(C)c1C
InChIKey: YCAMKUOTYSXLQU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 496.03, ALogP 3.19, HBA 6, HBD 1, PSA 97.71, QED 0.59
Compound (SMILES): Cc1ccc2c(c1C)NC(=O)CC2c1ccc(Cl)cc1Cl
InChIKey: TVQVUPQXBLWWGH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.22, ALogP 5.08, HBA 1, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): CCOC(=O)/C=C/[C@H]1CC(c2ccccc2)(c2ccccc2)CO1
InChIKey: YIXXTOUOTHPPRW-KQDNUWKFSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.4, ALogP 3.88, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): Clc1cccc(CSc2nncn3c2cc2sccc23)c1
InChIKey: ATFXASPBOYBFQO-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 331.85, ALogP 4.89, HBA 5, HBD 0, PSA 30.19, QED 0.5
Compound (SMILES): COc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)/C=C/c4ccccc4)CC3)nc2s1
InChIKey: RTAHLOUWQMGALI-VAWYXSNFSA-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 487.59, ALogP 3.18, HBA 8, HBD 0, PSA 80.04, QED 0.39
Compound (SMILES): COCCCNC(=O)C1CCN(C(=O)c2ccc(-n3ccc4ccccc43)s2)CC1
InChIKey: BIEYEXJBBQRMJJ-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 425.55, ALogP 3.7, HBA 5, HBD 1, PSA 63.57, QED 0.59
Compound (SMILES): COC(=O)c1nnc(C(=O)NCc2ccccc2)c2[nH]c3ccccc3c12
InChIKey: PPDJLQMDGZHJRP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 360.37, ALogP 2.83, HBA 5, HBD 2, PSA 96.97, QED 0.55
Compound (SMILES): COc1ccc(/C=C(\C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)cc1OC
InChIKey: ZXMFXHVVESFUQY-CXUHLZMHSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.46, ALogP 5, HBA 7, HBD 0, PSA 85.35, QED 0.34
Compound (SMILES): CCn1nc(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)c2ccccc2c1=O
InChIKey: GZXYOQFAGSWALT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 433.54, ALogP 2.98, HBA 7, HBD 0, PSA 71.33, QED 0.49