lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCn1c2ccccc2c(=O)c2cc(C#Cc3ccsc3)ccc21
InChIKey: GBNWCMWYBVMTPW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.44, ALogP 4.8, HBA 3, HBD 0, PSA 22, QED 0.29
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)N1CCc2ccccc21
InChIKey: XUQZRWDGQARYCX-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 437.92, ALogP 2.37, HBA 4, HBD 0, PSA 60.93, QED 0.74
Compound (SMILES): O=C(CSc1ncnc2c1cnn2-c1ccccc1)NC1CCCC1
InChIKey: KPGYPORAQQOQBR-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5940 nM (pChEMBL 5.22599983215332)
Descriptors: MW 353.45, ALogP 2.97, HBA 6, HBD 1, PSA 72.7, QED 0.56
Compound (SMILES): CCN1CCN(Cc2c(O)ccc3oc(C)c(C(=O)Nc4cccc(Cl)c4C)c23)CC1
InChIKey: JZTYIIGPXIETQU-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 441.96, ALogP 4.8, HBA 5, HBD 2, PSA 68.95, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)c2sc3nc[nH]c(=O)c3c2C)cc1C
InChIKey: HXICYIWRPYFDGV-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 313.38, ALogP 3.16, HBA 4, HBD 2, PSA 74.85, QED 0.76
Compound (SMILES): COc1ccc(CC(=O)Nc2nc3c(s2)CCCC3)cc1
InChIKey: IKOFQQIRJVVNKI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.4, ALogP 3.21, HBA 4, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): Cc1coc2c(C)c3oc(=O)c(CCC(=O)N4CCCCC4)c(C)c3cc12
InChIKey: ODQQJRJSWRZQNB-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 367.45, ALogP 4.41, HBA 4, HBD 0, PSA 63.66, QED 0.64
Compound (SMILES): Cc1ccccc1OCCSc1nc2ccc(NC(=O)c3ccco3)cc2s1
InChIKey: LKQKJOFJAVLLGJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 410.52, ALogP 5.62, HBA 6, HBD 1, PSA 64.36, QED 0.32
Compound (SMILES): Cc1noc(C)c1C(=O)OCC(=O)c1cc(C)n(Cc2ccccc2)c1C
InChIKey: MDIIKQOLONPVKP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Counterscreen for S1P2 Agonists: Dose Response High Throughput Cell-Based Screen to Identify Activators of CRE-BLA: S1P2 Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 729, 843, 854 ]
Measurement: EC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 366.42, ALogP 3.8, HBA 6, HBD 0, PSA 74.33, QED 0.49
Compound (SMILES): CC1Cn2cc(C(=O)Nc3ccccc3C(F)(F)F)c(=O)c3c(Cl)ccc(c32)O1
InChIKey: TWYKPTJIBUEYIC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.79, ALogP 4.71, HBA 4, HBD 1, PSA 60.33, QED 0.65
Compound (SMILES): O=C(O)c1cc(NC(=NS(=O)(=O)c2ccc(F)cc2)c2ccccc2)ccc1O
InChIKey: CAAAEKDFVFUEQL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 414.41, ALogP 3.48, HBA 4, HBD 3, PSA 116.06, QED 0.33
Compound (SMILES): CCOc1ccc(C2C(C(N)=O)=C(C)Nc3nc(-c4ccc(OC)cc4)nn32)cc1
InChIKey: FLOZCYHHHHNIBS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.46, ALogP 3.13, HBA 7, HBD 2, PSA 104.29, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)CSc2oc(-c3ccc(C)cc3)nc2S(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIKey: GQVPGKJUEGDWNH-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 538.65, ALogP 5.54, HBA 8, HBD 1, PSA 107.73, QED 0.28
Compound (SMILES): CCOC(=O)c1ccccc1Nc1nc2ccc(C)cc2n2nnnc12
InChIKey: GZRAZDFXAILTOW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 348.37, ALogP 2.9, HBA 8, HBD 1, PSA 94.3, QED 0.57
Compound (SMILES): CCc1cccc(C)c1NC(=O)CSc1nc2ccccc2nc1N1CCOCC1
InChIKey: OUBUSNRNFXCSGV-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 422.55, ALogP 4.07, HBA 6, HBD 1, PSA 67.35, QED 0.6
Compound (SMILES): Cc1cccc(C)c1OCC(=O)Nc1nonc1-c1ccc(Br)cc1
InChIKey: XPWBRCWGIJGYIZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.25, ALogP 4.13, HBA 5, HBD 1, PSA 77.25, QED 0.69
Compound (SMILES): CCc1ccc(NC(=O)CSc2nccn2-c2ccc(OC)cc2)cc1
InChIKey: YIZNTQKZNXDQGI-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 367.47, ALogP 4.17, HBA 5, HBD 1, PSA 56.15, QED 0.64
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3cccc(Cl)c3)no2)cc1
InChIKey: PTZBMKSGPMKOOT-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 328.76, ALogP 4.26, HBA 4, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): COc1ccc2[nH]cc(CCN/C(=N\C(=O)c3ccccc3F)Nc3nc(C)cc(C)n3)c2c1
InChIKey: YLLBDXKWYLOVNL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 460.51, ALogP 4.16, HBA 4, HBD 3, PSA 104.29, QED 0.29
Compound (SMILES): O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21)N1CCN(c2ccc(F)cc2)CC1
InChIKey: LZOIPJGRRVEEAM-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 502.57, ALogP 1.68, HBA 6, HBD 0, PSA 90.47, QED 0.62
Compound (SMILES): CCN(Cc1ccncc1)Cc1ccc(OC)c(OC)c1.O=C(O)C(=O)O
InChIKey: SJECUARHNVUGOZ-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 286.38, ALogP 3.12, HBA 4, HBD 0, PSA 34.59, QED 0.78
Compound (SMILES): C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)NC[C@@H](OC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)c1ccccc1
InChIKey: NRZBFZGNFDDGKZ-IALKSABESA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 600.73, ALogP 5.56, HBA 5, HBD 2, PSA 95.94, QED 0.15
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cnc(N3CCOCC3)c3ccccc23)CC1
InChIKey: NMCLSIVOYKIJPO-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 432.52, ALogP 3.04, HBA 6, HBD 0, PSA 58.14, QED 0.63
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3o2)c1)C(F)(F)F
InChIKey: WSPGVNXKHNEGGH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 306.24, ALogP 4, HBA 3, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)N1CCC(=O)N([C@H](COCc2ccc(C(F)(F)F)cc2)Cc2ccccc2)CC1
InChIKey: HCDJOWWPSLXMKF-SANMLTNESA-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 578.55, ALogP 6.23, HBA 3, HBD 0, PSA 49.85, QED 0.3
Compound (SMILES): COc1ccc(-c2nc3cccc(C)n3c2Nc2ccc(C)cc2)cc1
InChIKey: JRAOTZUXRSLSGF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Inhibitors of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 46061.7 nM (pChEMBL 4.340000152587891)
Descriptors: MW 343.43, ALogP 5.37, HBA 4, HBD 1, PSA 38.56, QED 0.54
Compound (SMILES): COc1cc(OC)c(NC(=O)C(NS(=O)(=O)c2cccc3nsnc23)c2ccccc2)cc1Cl
InChIKey: YUIUWMMIGZBRGO-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 519, ALogP 4.02, HBA 8, HBD 2, PSA 119.51, QED 0.36
Compound (SMILES): Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)CC2)c1
InChIKey: RLKQVNGBINYKLP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 441.55, ALogP 3.31, HBA 4, HBD 2, PSA 95.58, QED 0.76
Compound (SMILES): COc1ccccc1/C=C/C1=CC2(C)CC1(C)C(c1ccccc1OC)CC2=O
InChIKey: ITPVSPCXOWPOBG-BUHFOSPRSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 388.51, ALogP 5.82, HBA 3, HBD 0, PSA 35.53, QED 0.65
Compound (SMILES): N#Cc1ccc(CN2CCC3(CC2)CCN(C(=O)c2ccncc2)CC3)cc1
InChIKey: QCWPLMOXHOOHDF-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 374.49, ALogP 3.47, HBA 4, HBD 0, PSA 60.23, QED 0.83
Compound (SMILES): Cc1ccc(CNC(=O)CN(C(=O)N2CCN(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: FGAGOVDCIJKHEZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 458.58, ALogP 1.98, HBA 5, HBD 1, PSA 90.03, QED 0.71
Compound (SMILES): Cc1cc(C)c(NC(=O)CSc2nccn2Cc2ccco2)c(C)c1
InChIKey: VJPSRAPNMAYGPR-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 355.46, ALogP 4.18, HBA 5, HBD 1, PSA 60.06, QED 0.67
Compound (SMILES): COc1ccc(-n2cc(C(=O)Oc3cc(C)cc(C)c3)c3ccccc3c2=O)cc1
InChIKey: SROHOJZYGFIPLV-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 399.45, ALogP 4.84, HBA 5, HBD 0, PSA 57.53, QED 0.36
Compound (SMILES): CC[C@H](Oc1ccc(Cl)cc1)C(=O)OC1C[C@H]2CC[C@@H](C1)N2C
InChIKey: WTPAXDRULIZRDJ-ADNJVRNUSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.85, ALogP 3.67, HBA 4, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): COc1ccccc1/C=C/c1nc(C#N)c(NCC(C)C)o1
InChIKey: DFQVDMBSPNQKBM-CMDGGOBGSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.36, ALogP 3.79, HBA 5, HBD 1, PSA 71.08, QED 0.88
Compound (SMILES): CCc1ccccc1NC(=O)CN1C(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: HMONHOQZYDOWOC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 455.58, ALogP 3.34, HBA 4, HBD 1, PSA 86.79, QED 0.72
Compound (SMILES): CCOc1ccc(NC(=O)N(Cc2ccc(CC)cc2)Cc2c[nH]nc2-c2ccc(OC)cc2)cc1
InChIKey: PUZHYWBYPDONSJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 484.6, ALogP 6.28, HBA 4, HBD 2, PSA 79.48, QED 0.28
Compound (SMILES): S=C(CCC(=S)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1
InChIKey: PNAHVSPVWMXQAD-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 369.34, ALogP 5.95, HBA 2, HBD 2, PSA 24.06, QED 0.64
Compound (SMILES): CSc1cccc(Nc2cc(C(=O)NCCCN(Cc3ccccc3)C(C)C)c3ccccc3n2)c1
InChIKey: OQROMGKCEQBNBG-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 498.7, ALogP 6.73, HBA 5, HBD 2, PSA 57.26, QED 0.18
Compound (SMILES): CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc(C)cc(C)c2)cc1
InChIKey: XGYWCGONOPYYLV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 428.49, ALogP 5.95, HBA 4, HBD 2, PSA 80.57, QED 0.4
Compound (SMILES): CC(C)[C@@H](CC(=O)N[C@@H]1CCNC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1ccccc1)NC(=O)C[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CNCC[C@H]1N
InChIKey: NSHVRCYMPLIDAM-TXFATKITSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 888.08, ALogP 1.09, HBA 10, HBD 11, PSA 285.97, QED 0.06
Compound (SMILES): O=C(O)[C@@H]1CCCN1C(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)C(c3cccc(Cl)c3)N2C1=O
InChIKey: OPUJUXSZNVCDHY-MVAOMIMOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 569.02, ALogP 4.99, HBA 4, HBD 2, PSA 114.02, QED 0.34
Compound (SMILES): O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCN(Cc2ccccc2F)CC1
InChIKey: ZZSPVSLTDCXSPU-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 404.49, ALogP 3.85, HBA 4, HBD 0, PSA 41.37, QED 0.65
Compound (SMILES): Cc1[nH]c2ccccc2c1C1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21
InChIKey: FMMKGHRXHFQRFN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.88, ALogP 4.91, HBA 2, HBD 2, PSA 56.33, QED 0.51
Compound (SMILES): CCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCN(C(C)=O)C3
InChIKey: AFIMJPDFPNLHEM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 457.62, ALogP 4.64, HBA 7, HBD 0, PSA 64.43, QED 0.29
Compound (SMILES): COC(=O)c1cc2sccc2n1Cc1c(C)cc(C)cc1C
InChIKey: DUWHYZJXZWZVGA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.42, ALogP 4.46, HBA 4, HBD 0, PSA 31.23, QED 0.67
Compound (SMILES): Cc1ccc(CN2CCCn3nc(C(=O)NCCc4ccccc4Cl)cc3C2=O)cc1
InChIKey: NRSAOKNUHHLPFD-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 436.94, ALogP 3.86, HBA 4, HBD 1, PSA 67.23, QED 0.64
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)N4CCN(c5cccc(Cl)c5)CC4)CC3)ccc21
InChIKey: WDWKVCCWHZANEN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 519.02, ALogP 2.53, HBA 7, HBD 0, PSA 96.07, QED 0.53
Compound (SMILES): CC(C)C[C@H]1CN=C(N(C)C)N1CCCCc1ccccc1
InChIKey: FUWJLLMBPIVROU-SFHVURJKSA-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 301.48, ALogP 3.66, HBA 3, HBD 0, PSA 18.84, QED 0.72
Compound (SMILES): CCOC(=O)CNC(=O)O[C@H]1C(=O)c2ccc(OC)cc2O[C@@H]1c1ccc2c(c1)OCO2
InChIKey: GVEHTRFPNPSVNZ-RTWAWAEBSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 443.41, ALogP 2.4, HBA 9, HBD 1, PSA 118.62, QED 0.67
Compound (SMILES): O=C1c2ccccc2CCc2ccc(Br)cc21
InChIKey: HYKKSGGCBKGVQG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 287.16, ALogP 3.78, HBA 1, HBD 0, PSA 17.07, QED 0.72
Compound (SMILES): CCN1CCN(C(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2)C(=O)c2ccccc2S3(=O)=O)CC1
InChIKey: KNJVRIMSFZQGEP-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 524.04, ALogP 4.11, HBA 5, HBD 0, PSA 78, QED 0.51
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: WCXZAWHWAGELNN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 299.36, ALogP 2.67, HBA 4, HBD 1, PSA 71.95, QED 0.81
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CC(C)OC(C)C3)c3ccccc3n2)o1
InChIKey: CIPMAIHFQCWOEW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.42, ALogP 4.05, HBA 4, HBD 0, PSA 55.57, QED 0.7
Compound (SMILES): COc1cc2c(=O)c(S(=O)(=O)c3ccc(F)cc3)cn(Cc3ccccc3C)c2cc1OC
InChIKey: WTSOXOSYNZEFAW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 467.52, ALogP 4.35, HBA 6, HBD 0, PSA 74.6, QED 0.39
Compound (SMILES): CCCn1c(N)c(C(=O)CN(C)CC(=O)Nc2c(C)cc(C)cc2C)c(=O)[nH]c1=O
InChIKey: MGJKMJXJMWNCMQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.49, ALogP 1.21, HBA 7, HBD 3, PSA 130.29, QED 0.56
Compound (SMILES): O=C(c1ccc2c(Cl)c3c(nc2c1)CCCC3)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: DMPQKJDESKQWGO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 440.37, ALogP 5.38, HBA 3, HBD 0, PSA 36.44, QED 0.54
Compound (SMILES): CCc1cccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2cccs2)c1
InChIKey: XUYTXJPLDNUWPZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.55, ALogP 3.84, HBA 4, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1ccn(-c2ccccc2)c(=O)c1=O
InChIKey: NCATZECPGNWDQI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.39, ALogP 2.04, HBA 6, HBD 1, PSA 82.33, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2Cc1ccccc1F
InChIKey: KOOVOBTZSGBODC-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 371.41, ALogP 4.73, HBA 3, HBD 0, PSA 39.07, QED 0.49
Compound (SMILES): Cc1cc(Cl)ccc1N=C(S)NC1CCCC1
InChIKey: MOPNGZHKBUWPLY-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 268.81, ALogP 4.1, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): Cc1ccc(OCC(=O)Nc2cccc(C(=O)OCc3cc(=O)n4nc(C)sc4n3)c2)cc1
InChIKey: HREZUMXNUMOXBB-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 464.5, ALogP 3.14, HBA 9, HBD 1, PSA 111.89, QED 0.42
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CC1)CN(Cc1ccccc1)C2
InChIKey: FNOKHOTYDQDLFA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 321.42, ALogP 2.82, HBA 3, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): O=C(Cn1c(-c2cccs2)cc2cc(F)ccc21)NCCc1ccc(Cl)cc1
InChIKey: LRXSASAASGPPBH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.92, ALogP 5.52, HBA 3, HBD 1, PSA 34.03, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CC(C)n2ccc(C)n2)cc1
InChIKey: XXYXSKVLEWSKSZ-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 300.36, ALogP 2.74, HBA 4, HBD 2, PSA 76.02, QED 0.89
Compound (SMILES): CCC(Sc1nc(-c2ccccc2F)nc2c1Cc1c(CO)cnc(C)c1O2)C(=O)Nc1cc(C)ccc1C
InChIKey: IOROOWICGXRTTC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 544.65, ALogP 6.3, HBA 7, HBD 2, PSA 97.23, QED 0.18
Compound (SMILES): Cc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc(C)c(Cl)c3)c2N)c(C)c1
InChIKey: FFSGGDXCTMJWLL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 412.88, ALogP 3.33, HBA 6, HBD 3, PSA 114.93, QED 0.59
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)OCC4CCCO4)cc32)c1
InChIKey: TVNUWEIVOYTHLW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 505.59, ALogP 4.63, HBA 6, HBD 0, PSA 89.98, QED 0.47
Compound (SMILES): CC1(C)O[C@@H]2[C@H](O1)[C@@H](COS(=O)(=O)[O-])O[C@H]2n1cnc2c(N)ncnc21.[K+]
InChIKey: BSTPAKBASXXZHO-OUTCZKRVSA-M
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 387.37, ALogP -0.35, HBA 11, HBD 2, PSA 160.91, QED 0.66
Compound (SMILES): CCc1nn2c(=O)cc(COc3ccc(/C=C(\C#N)C(=O)Nc4ccc(F)cc4)cc3OC)nc2s1
InChIKey: JYXLYYJVTJDFJU-MHWRWJLKSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 505.53, ALogP 3.99, HBA 9, HBD 1, PSA 118.61, QED 0.28
Compound (SMILES): CCN(C(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ncccn4)CC3)c2c1=O)c1ccccc1F
InChIKey: KOLJUJSOVLATRJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 571.66, ALogP 2.26, HBA 10, HBD 0, PSA 121.6, QED 0.33
Compound (SMILES): COc1cc(C(=O)NNC(=O)c2cc(O)nc3ccccc23)cc(OC)c1OC
InChIKey: HUACOMORFLWFIQ-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 397.39, ALogP 2.04, HBA 7, HBD 3, PSA 119.01, QED 0.56
Compound (SMILES): CCOc1ccccc1N1CCN(C(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)CC1
InChIKey: HZSQBHFAVPTTBL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 479.62, ALogP 2.06, HBA 7, HBD 0, PSA 79.39, QED 0.6
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1ccc2c(c1)nnn2C1CCCC1
InChIKey: GHQLPRFAIPCZFY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 334.42, ALogP 4.42, HBA 4, HBD 1, PSA 59.81, QED 0.77
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1
InChIKey: NVUBRXPBPQNAAS-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 416.54, ALogP 3.89, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): CC1(C)CC(=O)c2c(O)cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2O1
InChIKey: BELDXALZBZBVSZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 420.44, ALogP 1.8, HBA 7, HBD 3, PSA 145.02, QED 0.67
Compound (SMILES): CC(=O)OCCc1[nH]c2ccccc2c1C
InChIKey: IDPYQZRUBMKIDU-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 217.27, ALogP 2.58, HBA 2, HBD 1, PSA 42.09, QED 0.8