lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(OC(C)C(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIKey: BDJAQLPFARCCAN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.42, ALogP 3.92, HBA 5, HBD 1, PSA 64.11, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(C(F)(F)F)c3)c(=O)c3sccc32)cc1
InChIKey: APUHOPXOBDYVOD-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 475.45, ALogP 3.88, HBA 7, HBD 1, PSA 82.33, QED 0.48
Compound (SMILES): CCOc1cccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cc(C)ccn2)c1
InChIKey: YDMJLPWPVHBKEX-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 430.44, ALogP 4.78, HBA 5, HBD 0, PSA 72.64, QED 0.47
Compound (SMILES): CC(C)Oc1ccc(CNC(=O)c2ccc(NC(=O)N3CC(C)Sc4ccccc43)cc2)cc1
InChIKey: CZULMGZKRYWFAM-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 475.61, ALogP 5.94, HBA 4, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)CCN4C(=O)NC5(CCCC5)C4=O)cc3)sc2c1
InChIKey: XGSYETCJMRJDOC-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 448.55, ALogP 4.46, HBA 5, HBD 2, PSA 91.4, QED 0.56
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3c(Cl)cccc3Cl)no2)cc1OC
InChIKey: CEZMXEORSHJPQB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.23, ALogP 4.92, HBA 5, HBD 1, PSA 73.59, QED 0.67
Compound (SMILES): Nc1nc(Nc2ccccc2F)sc1C(=O)c1ccc(Cl)cc1
InChIKey: BTOBGXCSBBXWHS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.8, ALogP 4.49, HBA 5, HBD 2, PSA 68.01, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)CSc2ccc3nnc(CCNS(=O)(=O)c4ccccc4)n3n2)cc1Cl
InChIKey: IWJXCAZKXDMFTH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 517.04, ALogP 3.34, HBA 8, HBD 2, PSA 118.35, QED 0.33
Compound (SMILES): C=Cc1ccc(Cn2ccn(-c3ccc(F)c(F)c3)c(=O)c2=O)cc1
InChIKey: KOCSDYVOYDWYOI-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 340.33, ALogP 2.97, HBA 4, HBD 0, PSA 44, QED 0.69
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccc(-c3ccc(N4CCC(C)CC4)nn3)cc2)cc1C
InChIKey: MCRBNBQZAWGEDN-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 450.61, ALogP 5.11, HBA 5, HBD 1, PSA 75.19, QED 0.58
Compound (SMILES): CC(Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1ccccc1C#N
InChIKey: SMWOXSGVBOLIOP-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 419.51, ALogP 3.06, HBA 7, HBD 2, PSA 113.8, QED 0.45
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc(=O)cc(N)n1-c1ccccc1
InChIKey: LSXLJEHSDNTVGP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.46, ALogP 2.33, HBA 8, HBD 2, PSA 116.31, QED 0.36
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C1CCCN(c2nnc(C)c3c(C)n(-c4ccccc4)nc23)C1
InChIKey: OFWIBMWRKYYPBH-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 484.56, ALogP 4.07, HBA 8, HBD 1, PSA 102.24, QED 0.43
Compound (SMILES): Cc1ccc2nc(Cl)c3cc(C(=O)NCCCN4CCC(C)CC4)sc3c2c1
InChIKey: RTZCUOXUKUOSIC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 415.99, ALogP 5.26, HBA 4, HBD 1, PSA 45.23, QED 0.46
Compound (SMILES): O=C(COC(=O)c1ccc(O)cc1)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
InChIKey: FPFTVHZYNZULNA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 417.44, ALogP 1.66, HBA 7, HBD 3, PSA 134.16, QED 0.61
Compound (SMILES): CC(=O)O[C@](C)(CCC=C(C)C)C1CC=C(C)CC1
InChIKey: RQYNNIWGGJJGDH-ZYMOGRSISA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 264.41, ALogP 4.8, HBA 2, HBD 0, PSA 26.3, QED 0.53
Compound (SMILES): C[C@H]1[C@@H](O)[C@@H](C)/C=C\C=C/C=C\C=C/C=C\C=C/C=C\[C@@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@@H](O)[C@H]2C(=O)O
InChIKey: APKFDSVGJQXUKY-KNAIVLTMSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 924.09, ALogP 0.71, HBA 17, HBD 12, PSA 319.61, QED 0.17
Compound (SMILES): COc1cc(-c2noc(CN3CCN(c4ccccc4)CC3)n2)cc(OC)c1OC
InChIKey: CZPFDMMWHRDBEM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.47, ALogP 3.08, HBA 8, HBD 0, PSA 73.09, QED 0.59
Compound (SMILES): CCCn1c(C)nc2c(NCCN3CCCC3)nc(C)nc21
InChIKey: YPOFAGNKOGZLHB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 302.43, ALogP 2.36, HBA 6, HBD 1, PSA 58.87, QED 0.89
Compound (SMILES): COc1ccccc1Nc1cc2ccccc2c(O)n1
InChIKey: QJMWJSHPDMQIKT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Concentration Response Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 266.3, ALogP 3.69, HBA 4, HBD 2, PSA 54.38, QED 0.76
Compound (SMILES): COc1ccc(CNc2nc(-c3ccccc3)nn2S(=O)(=O)c2ccccc2)cc1
InChIKey: IOJBRLOWBWDJJY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 420.49, ALogP 3.8, HBA 7, HBD 1, PSA 86.11, QED 0.49
Compound (SMILES): CCc1ccc(-n2nc(CO)c(C(=O)NCc3cccs3)n2)cc1
InChIKey: KDVAAHXCTNCQAP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.42, ALogP 2.31, HBA 6, HBD 2, PSA 80.04, QED 0.72
Compound (SMILES): COc1ccc(CCNC(=O)Cn2cc(S(=O)(=O)Cc3ccc(F)cc3)c3ccccc32)cc1OC
InChIKey: SBFXLLZEXQIHHU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 510.59, ALogP 4.13, HBA 6, HBD 1, PSA 86.63, QED 0.35
Compound (SMILES): CC1=C(C(=O)OCc2ccc(C)cc2)C(c2ccccc2F)CC(=O)N1
InChIKey: HEQVJBPIOUXSFU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.39, ALogP 3.76, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NNC(=O)c3ccccc3O)cc2)cc1
InChIKey: AINYHBTUXFRQEF-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 425.47, ALogP 2.58, HBA 5, HBD 4, PSA 124.6, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: DJHFFAYPZBXMNB-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 403.81, ALogP 4.3, HBA 3, HBD 1, PSA 63.24, QED 0.83
Compound (SMILES): Clc1ccc(CN2CCc3nc(N4CCN(c5ccccn5)CC4)ncc3C2)cc1
InChIKey: RMXGKMMZTHOWRD-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 420.95, ALogP 3.41, HBA 6, HBD 0, PSA 48.39, QED 0.64
Compound (SMILES): CCC1CN(C(=O)N2CCC(C(=O)NCCOC)CC2)c2ccccc2O1
InChIKey: URDNVGZFHREERE-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 375.47, ALogP 2.26, HBA 4, HBD 1, PSA 71.11, QED 0.8
Compound (SMILES): CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2Cc1ccccc1
InChIKey: DZFAXJYQTMTBSV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.45, ALogP 4.68, HBA 4, HBD 0, PSA 48.3, QED 0.45
Compound (SMILES): CNC(=O)c1ccc2c(c1)N(Cc1cc(C)ccc1C)C(=O)c1ccccc1S2
InChIKey: YDAXANWTKAOOGV-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 402.52, ALogP 4.97, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): COc1ccc2cc(C(=O)N(C)Cc3ccccc3)[nH]c2c1
InChIKey: OYMHFIYQOFPTEZ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.35, ALogP 3.45, HBA 2, HBD 1, PSA 45.33, QED 0.8
Compound (SMILES): CCOC(=O)C1=C(COC(=O)/C=C/c2ccccc2)NC(=O)NC1C
InChIKey: XIINNTUQVMEHEN-MDZDMXLPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 344.37, ALogP 1.76, HBA 5, HBD 2, PSA 93.73, QED 0.61
Compound (SMILES): CCCCNc1c(-c2cccc(-c3ccc(OC)cc3)c2)nc2ccc(C)cn12.O=C(O)C(F)(F)F
InChIKey: VGBUSRVDVNWUQF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for agonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule agonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2520, AID2580]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.51, ALogP 6.2, HBA 4, HBD 1, PSA 38.56, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)C(NS(=O)(=O)c2cccc3nsnc23)c2ccccc2)c1C
InChIKey: KRIISLBDSWGVJR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.56, ALogP 3.97, HBA 6, HBD 2, PSA 101.05, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(C(=O)Cn2ncc3c(=O)oc4ccc(C)cc4c32)CC1
InChIKey: UCYFYRTYWANEJX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 432.48, ALogP 2.81, HBA 7, HBD 0, PSA 80.81, QED 0.46
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)CN2C(=O)NC(C)(c3ccc4ccccc4c3)C2=O)C1
InChIKey: UMJWIVNQELUXCH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 437.5, ALogP 2.41, HBA 5, HBD 1, PSA 96.02, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: DWACEVXNXOFABP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 531.01, ALogP -0.19, HBA 7, HBD 3, PSA 164.97, QED 0.4
Compound (SMILES): CN(C)Cc1ccccc1-c1cc(N(C)C)ncn1
InChIKey: BAAOAYSLEQEIFX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 256.35, ALogP 2.27, HBA 4, HBD 0, PSA 32.26, QED 0.84
Compound (SMILES): CCOc1ccc(NC(=O)CSc2ncc3c(n2)-c2ccc(Cl)cc2N(Cc2ccccc2)S3(=O)=O)cc1
InChIKey: DKWPYKHGTNKGPS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 567.09, ALogP 5.64, HBA 7, HBD 1, PSA 101.49, QED 0.22
Compound (SMILES): COc1ccc(C(=O)O)cc1Nc1nc2ccc(C)cc2n2cnnc12
InChIKey: SNTZRLVDWMDJEJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.35, ALogP 3.04, HBA 7, HBD 2, PSA 101.64, QED 0.58
Compound (SMILES): O=C(CCCCCn1c(=O)c2sccc2n(CC(=O)Nc2ccccc2F)c1=O)NCc1ccc2c(c1)OCO2
InChIKey: CSIRDOISTNRSOB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 566.61, ALogP 3.61, HBA 9, HBD 2, PSA 120.66, QED 0.27
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(C)=O
InChIKey: PWTCCMJTPHCGMS-YRBAHSOBSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 398.58, ALogP 5.49, HBA 5, HBD 1, PSA 72.83, QED 0.18
Compound (SMILES): COc1cccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1OC
InChIKey: IITNFVYTKCPEIV-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 433.53, ALogP 3.16, HBA 6, HBD 0, PSA 82.14, QED 0.62
Compound (SMILES): COc1ccc(-n2cc(C(=O)N(C)c3cc(C)ccc3OC)c3ccccc3c2=O)cc1
InChIKey: BFDLAVVRMIQLEQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 428.49, ALogP 4.59, HBA 5, HBD 0, PSA 60.77, QED 0.47
Compound (SMILES): COc1ccccc1CCn1c(=O)c(-c2ccc(Cl)cc2)nc2cncnc21
InChIKey: QMQSVFUSQFOTSK-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 392.85, ALogP 3.76, HBA 6, HBD 0, PSA 69.9, QED 0.52
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2(CCCN(c3ccccn3)C2)CC1
InChIKey: XECHAZCQAIEAAX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.51, ALogP 3.15, HBA 4, HBD 0, PSA 53.51, QED 0.83
Compound (SMILES): COc1ccc([C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3[C@]3(Cc4ccc(Cl)cc4)C(=O)N(c4ccc(Br)cc4)C(=O)N23)cc1
InChIKey: XOYGZCQTVVOBFJ-WRZBRUQPSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 650.96, ALogP 6.02, HBA 5, HBD 0, PSA 87.23, QED 0.25
Compound (SMILES): CCOc1ccc(-c2nnc(SCC(=O)c3ccccc3)[nH]2)cc1
InChIKey: OLZUPXDHOSROPJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.42, ALogP 3.85, HBA 5, HBD 1, PSA 67.87, QED 0.52
Compound (SMILES): CCc1nnc(SC(CC)C(=O)Nc2cc(C)ccc2C)c2cc3occc3n12
InChIKey: JTIZKSKFBFYBMR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 408.53, ALogP 5.16, HBA 6, HBD 1, PSA 72.43, QED 0.45
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc2c(c1)oc(=O)n2CC(=O)Nc1ccc(Cl)cc1
InChIKey: GTPKGNRCDFMSTE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 463.94, ALogP 3.45, HBA 6, HBD 1, PSA 101.62, QED 0.62
Compound (SMILES): CC(NC(=O)/C(C#N)=C/c1ccc(OCC(=O)O)cc1)c1ccccc1
InChIKey: FIRGBYDRLDOESU-GZTJUZNOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.37, ALogP 2.93, HBA 4, HBD 2, PSA 99.42, QED 0.59
Compound (SMILES): O=C(CSc1nc2nncc-2c(O)[nH]1)Nc1ccc(Cl)cc1
InChIKey: CTYYXLONAVHZHV-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 335.78, ALogP 2.39, HBA 6, HBD 3, PSA 103.79, QED 0.5
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(C)cc2)n(CCCC(=O)Nc2cc(C)ccc2C)c1
InChIKey: ZBZQKZNCJAPMCZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 418.54, ALogP 5.68, HBA 4, HBD 1, PSA 60.33, QED 0.48
Compound (SMILES): Cc1c(C(C)(C)O)[nH]c2ccc(C(F)(F)F)cc12
InChIKey: ZTXSFWTZCPEPQQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 257.25, ALogP 3.72, HBA 1, HBD 2, PSA 36.02, QED 0.8
Compound (SMILES): CCCc1cnc2c(c1SCc1cccc(C)c1)c(=O)n(C)c(=O)n2C
InChIKey: PWWOKXGTOGSCKO-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 369.49, ALogP 3.19, HBA 6, HBD 0, PSA 56.89, QED 0.65
Compound (SMILES): Cc1cc(-c2ccc(C)c(S(=O)(=O)NCCc3ccccc3)c2)on1
InChIKey: WBAIIZJDPDCSGW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 356.45, ALogP 3.48, HBA 4, HBD 1, PSA 72.2, QED 0.73
Compound (SMILES): COc1ccc(CNC(=O)c2cnc3sc(N4CCCCCC4)nn3c2=O)cc1
InChIKey: OQELUYGDAZYHMF-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 413.5, ALogP 2.47, HBA 8, HBD 1, PSA 88.83, QED 0.69
Compound (SMILES): CCOc1ccc(NC(=O)c2sc3nc4c(cc3c2N)CCCCCC4)cc1
InChIKey: JBVFEYCDUXNKCQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 395.53, ALogP 5.19, HBA 5, HBD 2, PSA 77.24, QED 0.64
Compound (SMILES): CCc1ccccc1NC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2
InChIKey: ABTXHPZAOQALIM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 351.37, ALogP 3.98, HBA 3, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): COc1cccc(C(=O)NCCS(=O)(=O)NCCc2ccccc2)c1
InChIKey: NYSWLICRZDXLSH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 362.45, ALogP 1.59, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): O=C(NCc1ccccc1)c1onc(CSc2ccc(Cl)cc2)c1C(=O)NCC1CC1
InChIKey: AURANFMVTAVAPX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 455.97, ALogP 4.69, HBA 5, HBD 2, PSA 84.23, QED 0.46
Compound (SMILES): Cc1cc(NC(=O)CSC2=NS(=O)(=O)c3cc(Cl)ccc3N2)no1
InChIKey: LXMJMNWMBLRXIG-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 386.84, ALogP 2.48, HBA 7, HBD 2, PSA 113.66, QED 0.83
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)Cn3c(C)c4cnn(-c5ccccc5)c(=O)c4c3C)CC2)c1
InChIKey: XROREITZSPKMTO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 469.59, ALogP 3.77, HBA 6, HBD 0, PSA 63.37, QED 0.46
Compound (SMILES): Cc1ccccc1N1CC(C(=O)N2CCCCCC2)CC1=O
InChIKey: CTZDQUXZTSRHBQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 300.4, ALogP 2.75, HBA 2, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): CCOC(=O)CN(Cc1ccccc1)C(C(=O)NC1CCCCC1)c1ccc(OC)cc1
InChIKey: YAAALBUYRLTYSW-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 438.57, ALogP 4.25, HBA 5, HBD 1, PSA 67.87, QED 0.56
Compound (SMILES): COc1ccc2oc(-c3ccc(C)c(NC(=O)c4sc5ccccc5c4Cl)c3)nc2c1
InChIKey: DLJUZOXVXFCJQH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 448.93, ALogP 6.93, HBA 5, HBD 1, PSA 64.36, QED 0.32
Compound (SMILES): CCOc1ccc(CNCc2c(C(=O)O)c(C)n(Cc3c(F)cccc3Cl)c2C)cc1OC
InChIKey: JFTQVPBJMRPIOJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 474.96, ALogP 5.34, HBA 5, HBD 2, PSA 72.72, QED 0.41
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCCC2)c2sccc23)cc1
InChIKey: GNWARGKGTQHSFX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 413.53, ALogP 3.33, HBA 8, HBD 0, PSA 80.46, QED 0.51
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1CCN(c2nc3ccccc3nc2C(F)(F)F)CC1
InChIKey: CKZRZMMXWSQNDC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.39, ALogP 4.64, HBA 4, HBD 1, PSA 58.12, QED 0.63
Compound (SMILES): O=C1c2ccccc2NC(c2ccc(-c3ccc(F)cc3)o2)N1O
InChIKey: MTUDKJXWSVDFFT-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 324.31, ALogP 4.04, HBA 4, HBD 2, PSA 65.71, QED 0.7
Compound (SMILES): COc1ccc(C(CC(=O)Nc2ncccc2C)N2Cc3ccccc3C2=O)cc1OC
InChIKey: FBZOBWFMYHAAPA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 431.49, ALogP 4.13, HBA 5, HBD 1, PSA 80.76, QED 0.61
Compound (SMILES): CN1CCN(c2ncc3nc(-c4cccs4)c(=O)n(CCC#N)c3n2)CC1
InChIKey: GEKPMVDOUWQWJY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.47, ALogP 1.58, HBA 9, HBD 0, PSA 90.94, QED 0.68
Compound (SMILES): O=C(c1cccc(Cl)c1)N(Cc1cccc(F)c1)C1CCS(=O)(=O)C1
InChIKey: RZHFHZBLUORLRY-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 381.86, ALogP 3.31, HBA 3, HBD 0, PSA 54.45, QED 0.82
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccccc1F
InChIKey: JHAZOZQXWKQIFQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 331.35, ALogP 4.62, HBA 2, HBD 2, PSA 57.78, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)NCCc2ccccc2F)cc1C
InChIKey: XANRBOPYOVACEM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 421.49, ALogP 1.2, HBA 4, HBD 3, PSA 104.37, QED 0.57
Compound (SMILES): Cc1ccc(CCNC(=O)CCS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1
InChIKey: KUBGWKPMNYJMKC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 416.5, ALogP 2.16, HBA 5, HBD 2, PSA 101.57, QED 0.72
Compound (SMILES): Cc1cccc(N(C)S(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)c1
InChIKey: QFWLVXGEQFLFBM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 368.48, ALogP 2.66, HBA 6, HBD 1, PSA 92.26, QED 0.84