lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1noc(CN(C)c2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)n1
InChIKey: AKJAPEGEOSCWAY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 < 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 375.39, ALogP 3.35, HBA 8, HBD 0, PSA 86.4, QED 0.54
Compound (SMILES): CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3cccc(C)c3C)c21
InChIKey: GNVBLJMGFATSBK-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 493.42, ALogP 4.17, HBA 4, HBD 1, PSA 83.55, QED 0.66
Compound (SMILES): Cc1ccc(Cn2ccn(Cc3cccc(C(F)(F)F)c3)c(=O)c2=O)cc1
InChIKey: ROHPQVJJBVETMJ-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 374.36, ALogP 3.43, HBA 4, HBD 0, PSA 44, QED 0.66
Compound (SMILES): Cn1c2ccccc2c2c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cn(C3CCCCC3)c(=O)c21
InChIKey: YEEXTXXRXUUXTP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 503.05, ALogP 5.61, HBA 5, HBD 0, PSA 50.48, QED 0.37
Compound (SMILES): CCCc1cnc2c(c1SCC(=O)N(C)c1ccccc1)c(=O)n(C)c(=O)n2C
InChIKey: YQTFRWAUXMPVFD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 412.52, ALogP 2.34, HBA 7, HBD 0, PSA 77.2, QED 0.58
Compound (SMILES): CC(C)CN1CCC2(CC1)CCN(C(=O)c1csnn1)CC2
InChIKey: CCZPUYSZXWWZRG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 322.48, ALogP 2.51, HBA 5, HBD 0, PSA 49.33, QED 0.86
Compound (SMILES): Cc1nc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)cs1
InChIKey: LELRIWOVACJYND-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 376.44, ALogP 4.4, HBA 7, HBD 1, PSA 69.16, QED 0.57
Compound (SMILES): Cc1cccc(Oc2ccc3c(c2)Oc2ccccc2NC3=O)c1
InChIKey: QRHDPMZERFJJIO-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 317.34, ALogP 5.15, HBA 3, HBD 1, PSA 47.56, QED 0.71
Compound (SMILES): COC(=O)N1CCC2(CCCN(Cc3nccs3)C2)CC1
InChIKey: UIWUVOLTFDUWIJ-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.43, ALogP 2.59, HBA 5, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)c2cc(C(C)=O)n3ccccc23)cc1
InChIKey: BACQYAQYBZEPQE-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 308.34, ALogP 3.4, HBA 4, HBD 1, PSA 59.81, QED 0.75
Compound (SMILES): COc1cccc(C(=O)NCCS(=O)(=O)NCc2ccco2)c1
InChIKey: GGSYOIIMSKNKEW-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 338.39, ALogP 1.14, HBA 5, HBD 2, PSA 97.64, QED 0.75
Compound (SMILES): COc1ccc(Cn2nnc3c(O)nc(C4CCN(C(=O)c5ccc(C)cc5)CC4)nc32)cc1OC
InChIKey: ZYDUOVCVXXKDFF-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 488.55, ALogP 3.32, HBA 9, HBD 1, PSA 115.49, QED 0.44
Compound (SMILES): CN(CC(=O)Nc1c(Cl)cccc1Cl)CC(=O)N(C)C1(C#N)CCCCC1
InChIKey: KHCNYVOZOPRDIT-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 411.33, ALogP 3.55, HBA 4, HBD 1, PSA 76.44, QED 0.78
Compound (SMILES): O=C(CCSCCc1ccccn1)Nc1ccccc1C(F)(F)F
InChIKey: VFHQICKFRJSTFR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.4, ALogP 4.4, HBA 3, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): Cc1cc(C)cc(NC(=O)COc2cccc3c(=O)n(C)ccc23)c1
InChIKey: AFVUMKIQJZMVGU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 336.39, ALogP 3.17, HBA 4, HBD 1, PSA 60.33, QED 0.8
Compound (SMILES): CCOc1ccccc1NC(=O)NCCn1c(=O)oc2ccc(C)cc21
InChIKey: NEWDHKUUEHIQNO-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 355.39, ALogP 3.12, HBA 5, HBD 2, PSA 85.5, QED 0.71
Compound (SMILES): Cc1noc(C)c1-c1csc(N2CCC(C(N)=O)CC2)n1
InChIKey: VFQYLBBBRSPSNR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 306.39, ALogP 2.12, HBA 6, HBD 1, PSA 85.25, QED 0.94
Compound (SMILES): CC(=O)c1ccc(NC(=O)CCc2c(C)nn(-c3ccc4nnc(C)n4n3)c2C)cc1
InChIKey: ZDZMUPCWMJRPEK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 417.47, ALogP 3.01, HBA 8, HBD 1, PSA 107.07, QED 0.48
Compound (SMILES): Cc1nc2sccn2c(=O)c1S(=O)(=O)Nc1cc(Cl)ccc1O
InChIKey: TUTKSZFUKVCFOF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.83, ALogP 2.22, HBA 7, HBD 2, PSA 100.77, QED 0.69
Compound (SMILES): Cn1ncc2c(Nc3cccc(F)c3)ncnc21
InChIKey: GMVNHVGENKTXOC-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 243.25, ALogP 2.25, HBA 5, HBD 1, PSA 55.63, QED 0.75
Compound (SMILES): Cl.c1ccc2c(c1)CCCc1cc(NCCN3CCOCC3)nnc1-2
InChIKey: VUKUZCOQNGSGNQ-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 324.43, ALogP 2.38, HBA 5, HBD 1, PSA 50.28, QED 0.94
Compound (SMILES): CCc1ccc(C(=O)NNC(=O)c2cccc(N3C(=O)CCC3=O)c2)cc1
InChIKey: KGSFOFLNKQHDRA-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 365.39, ALogP 1.98, HBA 4, HBD 2, PSA 95.58, QED 0.64
Compound (SMILES): CCOc1ccccc1C(=O)N(Cc1ccc(N(C)C)cc1)CC1CCCO1
InChIKey: SKURDGRHALRMIB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 382.5, ALogP 3.97, HBA 4, HBD 0, PSA 42.01, QED 0.69
Compound (SMILES): O=C(Nc1cc(F)ccc1F)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1
InChIKey: JJBCRHWZRJYYEM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 424.74, ALogP 4.81, HBA 5, HBD 1, PSA 72.43, QED 0.38
Compound (SMILES): Cc1ccc(C2=NCCn3c2c2ccc([N+](=O)[O-])cc2[n+]3[O-])cc1
InChIKey: QMAWECFNTYSTQT-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 322.32, ALogP 2.34, HBA 5, HBD 0, PSA 87.37, QED 0.31
Compound (SMILES): COC(=O)c1cc2oc(C)cc2n1CC(=O)Nc1ccc(OC)c(OC)c1
InChIKey: KWXVBZKDLICNIK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.38, ALogP 2.99, HBA 7, HBD 1, PSA 91.93, QED 0.67
Compound (SMILES): CCc1noc(C)c1C(=O)Nc1nnc(CC(C)C)s1
InChIKey: QWYYKUSSXKNULC-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 294.38, ALogP 2.85, HBA 6, HBD 1, PSA 80.91, QED 0.92
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2/C(=N/NC(=O)c2ccccc2)CC[C@@]3(O)[C@H]1C5
InChIKey: AKXCFAYOTIEFOH-IELQQSEGSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 445.52, ALogP 2.52, HBA 6, HBD 3, PSA 94.39, QED 0.5
Compound (SMILES): CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@]3(C)[C@H]2C1=O
InChIKey: QZRAJORBFCKZFY-KYCQWFEFSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 447.49, ALogP 2.91, HBA 5, HBD 0, PSA 87.23, QED 0.53
Compound (SMILES): C[C@@H]1CC=C[C@@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1cccc(C#Cc2ccccc2)c1
InChIKey: WLLOAMLICPWKSE-BWUJXXCWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 417.55, ALogP 6, HBA 1, HBD 0, PSA 20.31, QED 0.38
Compound (SMILES): COc1ccccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1
InChIKey: DLDTZYAYFBIMSK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 471.31, ALogP 3.05, HBA 8, HBD 0, PSA 80.28, QED 0.45
Compound (SMILES): CCCc1cc(=O)n2nc(-c3ccc(C)cc3)nc2[nH]1
InChIKey: ASHPWNGHMWVNEB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 268.32, ALogP 2.35, HBA 4, HBD 1, PSA 63.05, QED 0.79
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(CCC#N)c2ccc(C)cc2)c1C
InChIKey: IAILLJQZFHQBNM-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 411.46, ALogP 3.22, HBA 6, HBD 1, PSA 112.49, QED 0.67
Compound (SMILES): Cc1ccc(-c2noc(CN(C3CCCCC3)S(=O)(=O)c3ccc(Cl)cc3)n2)cc1
InChIKey: HINYCFLWQUPXJQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 445.97, ALogP 5.22, HBA 5, HBD 0, PSA 76.3, QED 0.52
Compound (SMILES): CC(C)(C)C(=O)NCc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2C2CC2)s1
InChIKey: OXKMWWXJGJDCHF-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 455.61, ALogP 4.37, HBA 8, HBD 1, PSA 89.77, QED 0.4
Compound (SMILES): O=C(c1ccco1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: KPOSFMURTJZZAI-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 347.83, ALogP 3.51, HBA 5, HBD 0, PSA 49.58, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(OC)c(OC)c3)c(=O)c3ccccc32)cc1
InChIKey: FORNRRVURPUFFK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 461.47, ALogP 2.82, HBA 8, HBD 1, PSA 100.79, QED 0.45
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)CCN4S(=O)(=O)c3ccccc3)CC2)c1C
InChIKey: GNJPJLRNWIPHKU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 475.61, ALogP 4.02, HBA 4, HBD 0, PSA 60.93, QED 0.57
Compound (SMILES): COc1ccc(C(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CN(C(C)=O)CC4)cc1OC
InChIKey: IDSYVTWNRWABAN-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 479.48, ALogP 4.05, HBA 7, HBD 1, PSA 94.75, QED 0.57
Compound (SMILES): Cc1ccc(CNC(=O)c2c(C)oc3ncnc(N4CCOCC4)c23)cc1
InChIKey: ZLWIPNWUSGPJOY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 366.42, ALogP 2.61, HBA 6, HBD 1, PSA 80.49, QED 0.76
Compound (SMILES): Oc1ccc(/C=C/c2ccc(/C=C/c3ccc(O)cc3)c(Br)c2)cc1
InChIKey: OXPHQQMZTXMEGO-RJTULKDBSA-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 = 3662.6 nM (pChEMBL 5.440000057220459)
Descriptors: MW 393.28, ALogP 6.2, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): Cc1ccc(-c2noc(CNC(=O)c3ccc(Br)o3)n2)cc1
InChIKey: KQNKWFDIUZVENL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 362.18, ALogP 3.33, HBA 5, HBD 1, PSA 81.16, QED 0.77
Compound (SMILES): COc1cc2cc(CCCOC(=O)c3ccc(F)cc3)oc(=O)c2cc1OC
InChIKey: NCROPGJPBVJIRV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 386.38, ALogP 3.74, HBA 6, HBD 0, PSA 74.97, QED 0.45
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2ccc3oc4c(c3c2)C(=O)CC(C)(C)C4)cc1
InChIKey: UIHVSWXJDTVCSH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.52, ALogP 5.51, HBA 4, HBD 1, PSA 76.38, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)Cn2nnc(C(=O)NCCc3ccccc3)c2N)cc1
InChIKey: DFOJPHAHXJKJJH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.44, ALogP 1.78, HBA 6, HBD 3, PSA 114.93, QED 0.58
Compound (SMILES): O=C(CSc1cn(CCNC(=O)c2c(F)cccc2F)c2ccccc12)Nc1ccc2c(c1)OCCO2
InChIKey: AMJYDDUQISFTJN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 523.56, ALogP 4.85, HBA 6, HBD 2, PSA 81.59, QED 0.32
Compound (SMILES): CC(C)Oc1ccc(CNC(=O)CCC(=O)N2CCSc3ccccc32)cc1
InChIKey: QTAUQAKBRZCZQR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 398.53, ALogP 4.01, HBA 4, HBD 1, PSA 58.64, QED 0.77
Compound (SMILES): O=C(CSc1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: FHDBTHVPWKKUAS-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 426.95, ALogP 3.09, HBA 5, HBD 1, PSA 75.71, QED 0.72
Compound (SMILES): COc1ccc(CNC(=O)c2cc3c(=O)n4cccc(C)c4nc3s2)cc1
InChIKey: PGJASBQHPZAMLZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.44, ALogP 3.16, HBA 6, HBD 1, PSA 72.7, QED 0.59
Compound (SMILES): CCC1CC=CC2C1C(=O)N(Cc1ccccc1)C2c1cc(C)ccc1F
InChIKey: CCRXMTHZKHHYRR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 363.48, ALogP 5.44, HBA 1, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1nnc(S(=O)(=O)N2CCCCCC2)s1
InChIKey: NRMLQRYHZMMQRD-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 = 398107.2 nM (pChEMBL 3.4000000953674316)
Descriptors: MW 430.94, ALogP 2.77, HBA 7, HBD 1, PSA 101.49, QED 0.71
Compound (SMILES): COCCCn1c(=O)c2ccccc2n2c(S)nnc12
InChIKey: FGOFGESTKFLRBZ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 290.35, ALogP 1.37, HBA 7, HBD 1, PSA 61.42, QED 0.58
Compound (SMILES): Cc1ccc(CSc2ncc(Cl)c(C(=O)Oc3ccccc3F)n2)cc1
InChIKey: OYJZKBLQNHWUSX-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 388.85, ALogP 5.09, HBA 5, HBD 0, PSA 52.08, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCc2ccc(OC)cc2)=N[C@H]1c1cccc(F)c1
InChIKey: UIMSXZLBMOIYCC-SANMLTNESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 473.55, ALogP 4.98, HBA 6, HBD 1, PSA 63.16, QED 0.49
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1c2c(nc3ccc(Cl)cc13)CCCC2
InChIKey: RMHKOLQRMBQZDS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 426.97, ALogP 5.9, HBA 4, HBD 1, PSA 51.22, QED 0.5
Compound (SMILES): Cc1cn2c(=O)cc(COC(=O)c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)nc2s1
InChIKey: QFEWTXKXGILDTL-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 483.93, ALogP 4.09, HBA 8, HBD 1, PSA 99, QED 0.4
Compound (SMILES): CCCCCOc1ccc(NC(=O)Cc2csc(C)n2)cc1
InChIKey: GILGIROOKISKHF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 318.44, ALogP 4.2, HBA 4, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): O=C(Nc1ccccn1)C1CCN(C(=O)Nc2ccccc2)CC1
InChIKey: MACUZZAMAQZHRF-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 324.38, ALogP 2.96, HBA 3, HBD 2, PSA 74.33, QED 0.91
Compound (SMILES): CCc1nn(CC(=O)NCc2ccccc2)c(=O)c2cccn12
InChIKey: SZPMQEVDPGFLJV-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 310.36, ALogP 1.37, HBA 5, HBD 1, PSA 68.4, QED 0.77
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(C(C)C(=O)NCc4ccccc4C)nc(C)c3c2C)cc1
InChIKey: IKCRYLPVGBHNSV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 429.52, ALogP 3.69, HBA 6, HBD 1, PSA 81.81, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCN(Cc3cc4c(cc3O)OCO4)CC2)cc1
InChIKey: LWLKZVSSPZAQQV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 432.54, ALogP 2.92, HBA 6, HBD 1, PSA 79.31, QED 0.8
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nc(=O)n3cccc(C)c3n2)cc1OC
InChIKey: FTOJBEFXQPIUOM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 414.49, ALogP 1.87, HBA 8, HBD 1, PSA 94.82, QED 0.56
Compound (SMILES): O=C(c1cnccn1)N1CCC[C@@]2(CCN(Cc3ccncc3)C2)C1
InChIKey: QMHQFNYVRGXBAU-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.43, ALogP 2, HBA 5, HBD 0, PSA 62.22, QED 0.86
Compound (SMILES): Cc1cccc(Cn2c(=O)n(-c3ccccc3C)c(=O)c3c2c2cc(C)ccc2n3C)c1
InChIKey: LIKYJGOXCPVDGR-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 423.52, ALogP 4.62, HBA 5, HBD 0, PSA 48.93, QED 0.43
Compound (SMILES): O=C1NC2(CCCCO2)CO1
InChIKey: IKLKJTFARODVHU-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 157.17, ALogP 0.62, HBA 3, HBD 1, PSA 47.56, QED 0.56
Compound (SMILES): Cc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)Nc3ccc(Br)c(C)c3)CC2)cc1
InChIKey: JMMLHJQBBPNQNV-DHZHZOJOSA-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 558.5, ALogP 5.57, HBA 5, HBD 1, PSA 92.51, QED 0.43
Compound (SMILES): CC(C)(C)N/N=C1\CC(c2ccccc2)Oc2ccccc21
InChIKey: VHROBQTXHXDELU-CAPFRKAQSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response Follow up to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1915, 1914, 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 7953 nM (pChEMBL 5.099999904632568)
Descriptors: MW 294.4, ALogP 4.3, HBA 3, HBD 1, PSA 33.62, QED 0.84
Compound (SMILES): COc1cccc(CNC(=O)CCCN2C(=O)CSc3c2c(C)nn3-c2ccccc2)c1
InChIKey: ZCBODIQNRWPWHX-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 450.56, ALogP 3.72, HBA 6, HBD 1, PSA 76.46, QED 0.57
Compound (SMILES): COc1cccc(CNC(=O)c2cc3c(=O)n(Cc4cccnc4)ccc3nc2C)c1
InChIKey: BXPDVUWPDVCLKJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.47, ALogP 3.09, HBA 6, HBD 1, PSA 86.11, QED 0.52
Compound (SMILES): COc1ccc(C2CC(=O)c3cc(-c4nc(-c5ccc(Cl)cc5)cs4)c(=O)[nH]c3C2)cc1
InChIKey: KTHUAXMRRMTUQV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 462.96, ALogP 5.74, HBA 5, HBD 1, PSA 72.05, QED 0.42
Compound (SMILES): CCCSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WZVWMXXRWAJQMR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 383.88, ALogP 4.92, HBA 6, HBD 0, PSA 73.31, QED 0.56
Compound (SMILES): O=C(NC1CC(=O)N(c2cccc(F)c2)C1)C(=O)c1c[nH]c2ccccc12
InChIKey: QAWJHDAEEUANID-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 365.36, ALogP 2.41, HBA 3, HBD 2, PSA 82.27, QED 0.55
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)cc1OC
InChIKey: HJBMCGFUHBEOSC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.93, ALogP 4.76, HBA 4, HBD 1, PSA 60.45, QED 0.62
Compound (SMILES): CC(C)OCCCNC(=O)Cc1ccc(NC(=O)N2CCCCc3ccccc32)cc1
InChIKey: HUZKHCDUUWUORY-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 423.56, ALogP 4.54, HBA 3, HBD 2, PSA 70.67, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1OC
InChIKey: PFQFPCVNWNFKHW-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 537.66, ALogP 2.53, HBA 7, HBD 1, PSA 122.32, QED 0.55
Compound (SMILES): Cc1ccc(N2CCN(S(=O)(=O)c3nnc(NC(=O)c4ccc(C(C)C)cc4)s3)CC2)cc1
InChIKey: ZCMIMVYUANDWIA-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 485.64, ALogP 3.73, HBA 7, HBD 1, PSA 95.5, QED 0.53