lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2nc3scc(CCNS(=O)(=O)c4cccs4)n3n2)cc1
InChIKey: OBGXLZLPBVRNIW-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 420.54, ALogP 3.05, HBA 8, HBD 1, PSA 85.59, QED 0.5
Compound (SMILES): COc1ccc(CCNC(=O)CCc2c(C)nc3c(c(C)nn3-c3ccccc3)c2C)c(OC)c1
InChIKey: RJMUVGCAUSQTDF-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 472.59, ALogP 4.65, HBA 6, HBD 1, PSA 78.27, QED 0.38
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCC2CCCO2)c1
InChIKey: XTKSBWPXSHSNSI-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 423.54, ALogP 0.87, HBA 5, HBD 2, PSA 104.81, QED 0.66
Compound (SMILES): O=C(CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1cccc(O)c1
InChIKey: KSQOOYZZPJZTGV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 457.46, ALogP 3.73, HBA 7, HBD 2, PSA 109.25, QED 0.55
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CCc3c[nH]c4ccccc34)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIKey: URTMDESFSGDVHF-SXKHOHEPSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 725.85, ALogP 7.41, HBA 7, HBD 1, PSA 124.61, QED 0.17
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2cc3c(cc2Cl)N(C(C)=O)CCO3)cc1
InChIKey: AXSBRYNBDTYECZ-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 410.88, ALogP 2.57, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): CN(C)C1(CNC(=O)c2cccc(Cl)c2)CCCCC1
InChIKey: JFSYYIJPVLTYHL-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 294.83, ALogP 3.33, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)CNC(=O)c2ccc(Br)o2)C1
InChIKey: XNDZOQWVUHNNPO-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 387.23, ALogP 1.57, HBA 5, HBD 1, PSA 88.85, QED 0.78
Compound (SMILES): CCC(=O)Nc1ccc2nc(SCC(=O)N3CCc4ccccc43)sc2c1
InChIKey: FWMAKEJROMUVCI-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 397.53, ALogP 4.33, HBA 5, HBD 1, PSA 62.3, QED 0.65
Compound (SMILES): COc1cccc(-c2cc(N(C)Cc3ccco3)ncn2)c1
InChIKey: NPJGEKDYVYMVJK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.34, ALogP 3.38, HBA 5, HBD 0, PSA 51.39, QED 0.72
Compound (SMILES): O=C(NCCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccco1
InChIKey: XLTGNAPUXCDWQO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.37, ALogP 1.89, HBA 4, HBD 1, PSA 65.79, QED 0.9
Compound (SMILES): CCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)[O-])C21.[Na+]
InChIKey: VWBQYTRBTXKKOG-UHFFFAOYSA-M
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 424.53, ALogP 2.44, HBA 6, HBD 4, PSA 124.29, QED 0.4
Compound (SMILES): CCOC(=O)[C@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)c3ccc(Cl)cc3NC(=O)[C@@]12C
InChIKey: QTZGBUPZPWXFPX-JYISGYRJSA-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 519.78, ALogP 4.2, HBA 5, HBD 1, PSA 84.94, QED 0.6
Compound (SMILES): CCOc1ccc(/C=C/c2nc(C#N)c(NC3CCCCC3)o2)cc1
InChIKey: YTIASJWLCVQVRI-JLHYYAGUSA-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 337.42, ALogP 4.86, HBA 5, HBD 1, PSA 71.08, QED 0.81
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCc2ccco2)cc1
InChIKey: KSKJHGRYCDPEDV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 409.42, ALogP 0.38, HBA 7, HBD 3, PSA 143.81, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)NC(C)(C2CC2)C1=O
InChIKey: HKOYHEVLVRZOSF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 466.52, ALogP 0.38, HBA 7, HBD 2, PSA 134.35, QED 0.55
Compound (SMILES): CC(CCO)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Br)cc1
InChIKey: MUCGHGLCDADONO-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 436.31, ALogP 1.43, HBA 8, HBD 2, PSA 94.08, QED 0.61
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(OC)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: FBCSCJATBWRZKW-UYCCPRBBSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 647.77, ALogP 5.36, HBA 7, HBD 0, PSA 90.31, QED 0.23
Compound (SMILES): CSc1ccc(-c2nc3cc(C)ccn3c2Nc2ccc(C)cc2)cc1
InChIKey: DUVCPIPUGOCUGE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.5, ALogP 6.08, HBA 4, HBD 1, PSA 29.33, QED 0.45
Compound (SMILES): C=C1CCC(OC(C)=O)C2(C)CCC3C(C)C(=O)OC3C12O
InChIKey: CYTCTRAEJYIZRX-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 308.37, ALogP 1.98, HBA 5, HBD 1, PSA 72.83, QED 0.59
Compound (SMILES): O=c1cnc2cnc(N3CCOCC3)nc2n1C[C@H]1CCCO1
InChIKey: PQXIGLSKDYHZIC-LLVKDONJSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 317.35, ALogP 0.2, HBA 8, HBD 0, PSA 82.37, QED 0.8
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCc2nc(O)c3sccc3n2)c1C
InChIKey: XMEAQBBZAOMGPQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 345.38, ALogP 2.9, HBA 7, HBD 2, PSA 105.17, QED 0.56
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)C1CCCN(c2ncnc3onc(-c4ccc(F)cc4)c23)C1
InChIKey: OZAWJJWKZHRFLY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 473.55, ALogP 5.08, HBA 6, HBD 0, PSA 75.36, QED 0.39
Compound (SMILES): CCCCOc1ccccc1C1CC(=O)Nc2cc(OC)c(OC)cc21
InChIKey: DXJSFQXIPUHFQK-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 355.43, ALogP 4.36, HBA 4, HBD 1, PSA 56.79, QED 0.75
Compound (SMILES): CCOC(=O)C(CN1CCCC1)c1ccccc1
InChIKey: SUBVPVUFHAMSSE-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 247.34, ALogP 2.43, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COc1ccccc1NC(=O)Cn1c(=O)n(Cc2nc(-c3ccccc3)no2)c(=O)c2ccccc21
InChIKey: JGYBKWYULHVGLT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 483.48, ALogP 2.91, HBA 9, HBD 1, PSA 121.25, QED 0.38
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(-n3cnnn3)cc2)c(C)c1
InChIKey: LXTZMHIKVSDTJT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.36, ALogP 2.3, HBA 6, HBD 1, PSA 81.93, QED 0.78
Compound (SMILES): O=C(O)C[C@@H](C(=O)O)C1c2ccccc2-c2ccccc21
InChIKey: HGTCLOVEROWTJE-CQSZACIVSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 282.3, ALogP 2.97, HBA 2, HBD 2, PSA 74.6, QED 0.9
Compound (SMILES): COc1ccc(C(=O)Cn2c(=O)n3nc(CCn4nc(C)cc4C)nc3c3cc(OC)c(OC)cc32)cc1
InChIKey: WUIVDHONSSRLCH-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 516.56, ALogP 3.01, HBA 11, HBD 0, PSA 114.77, QED 0.27
Compound (SMILES): CCOc1ccccc1CNC(=O)CN1C(=O)CCn2nc(-c3cn(C)c4ccccc34)cc21
InChIKey: VHLBONMZEGVSRC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 457.53, ALogP 3.49, HBA 6, HBD 1, PSA 81.39, QED 0.46
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CSc1nc2ncccc2o1
InChIKey: RSTNOEMOECJYPP-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 357.39, ALogP 3.13, HBA 7, HBD 1, PSA 94.32, QED 0.53
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccccc4)nc4ccccc34)CC2)cc1
InChIKey: SEUYXGKIQSSYRP-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 455.54, ALogP 3.68, HBA 6, HBD 0, PSA 90.19, QED 0.47
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(CSc2nc3cccnc3n2Cc2ccccc2F)cc1
InChIKey: BNLHPWCBRPCPLA-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 496.61, ALogP 6.18, HBA 5, HBD 0, PSA 51.02, QED 0.24
Compound (SMILES): Cc1ccc2nc(SCC(=O)Nc3cccc(F)c3)nc(=O)n2c1
InChIKey: LIXPAKIVXYDXBN-UHFFFAOYSA-N
Target: ADP-ribosylation factor GTPase-activating protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62848
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response screening assay to identify inhibitors of ADP-ribosylation factor GTPase activating protein 1 (ARFGAP1). (Class of assay: confirmatory) 
Measurement: IC50  44861 nM (pChEMBL 4.3480000495910645)
Descriptors: MW 344.37, ALogP 2.27, HBA 6, HBD 1, PSA 76.36, QED 0.73
Compound (SMILES): CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)C(C)Oc2ccc(F)cc2)CC1
InChIKey: YVFSPCXAFARSTI-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  10590.7 nM (pChEMBL 4.974999904632568)
Descriptors: MW 518.66, ALogP 3.55, HBA 6, HBD 1, PSA 82.19, QED 0.58
Compound (SMILES): Cc1noc(/C=C/c2ccccc2F)c1S(=O)(=O)N1CCC(C(=O)N(C)Cc2ccco2)CC1
InChIKey: OFJDUNKOAPPPOM-MDZDMXLPSA-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 487.55, ALogP 3.94, HBA 6, HBD 0, PSA 96.86, QED 0.5
Compound (SMILES): N#CCCn1c(=O)cnc2cnc(Nc3ccccc3)nc21
InChIKey: TZRYBWOQUSWXDZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 292.3, ALogP 1.84, HBA 7, HBD 1, PSA 96.49, QED 0.79
Compound (SMILES): COc1ccc(C2=NC(c3cccc(C(F)(F)F)c3)=Nc3cc(F)ccc3N2)cc1
InChIKey: MLRHNZYSLGGOHL-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 413.37, ALogP 5.8, HBA 4, HBD 1, PSA 45.98, QED 0.55
Compound (SMILES): COc1ccc(-c2nc(N)nc(N)n2)c(O)c1
InChIKey: GZZCIIGPVLBUOP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 233.23, ALogP 0.42, HBA 7, HBD 3, PSA 120.17, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C(C)Sc2nc3ccccc3c(=O)n2CC2CCCO2)cc1
InChIKey: FVEUPWQWSPMRPC-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 466.56, ALogP 3.65, HBA 7, HBD 2, PSA 102.32, QED 0.41
Compound (SMILES): CCn1nc(C)c(CCN(C)C(=O)Nc2cc(C)cc(C)c2)c1C
InChIKey: GNISSOKHZHUHMD-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 328.46, ALogP 3.84, HBA 3, HBD 1, PSA 50.16, QED 0.91
Compound (SMILES): COC(=O)c1c(-c2cccs2)csc1NC(=O)c1cc(OC)cc(OC)c1
InChIKey: LZLFCUOGSIZDGH-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 403.48, ALogP 4.53, HBA 7, HBD 1, PSA 73.86, QED 0.61
Compound (SMILES): CCC(C)NC(=O)CCCc1nnc2n(CC(C)C)c(=O)c3sccc3n12
InChIKey: HBPWKANUVDJDON-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 389.53, ALogP 3, HBA 7, HBD 1, PSA 81.29, QED 0.64
Compound (SMILES): CCCn1c2ccccc2c2cnn(CC(=O)NCCCOC(C)C)c(=O)c21
InChIKey: QFNZWKLLSXRCET-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 384.48, ALogP 2.69, HBA 6, HBD 1, PSA 78.15, QED 0.58
Compound (SMILES): Cc1cccc(C(=O)NCC(=O)NCC(c2ccco2)N2CCCCC2)c1
InChIKey: CRAIUFKEOIOGAE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 369.47, ALogP 2.66, HBA 4, HBD 2, PSA 74.58, QED 0.79
Compound (SMILES): CC(C)Cn1c(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs/c1=N\c1ccccc1
InChIKey: LEUWKQPQFRXBOR-VHXPQNKSSA-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 441.62, ALogP 4.89, HBA 5, HBD 0, PSA 54.67, QED 0.55
Compound (SMILES): CCn1c(=O)c2cc(C(=O)N(CCCOC(C)C)Cc3ccco3)sc2c2ccccc21
InChIKey: NXJMIXSVZVVJRW-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 452.58, ALogP 5.29, HBA 6, HBD 0, PSA 64.68, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1C
InChIKey: CMNQODCZGWCYKD-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 479.56, ALogP 3.28, HBA 6, HBD 2, PSA 110.41, QED 0.42
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(/C(C)=N\O)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1
InChIKey: HUDHPOXZMUHYAB-VCCLUDJHSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 875 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 542.54, ALogP 1.29, HBA 12, HBD 6, PSA 201.36, QED 0.12
Compound (SMILES): Cc1ccc2sc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2c1C
InChIKey: GYWQSUKVJLYYML-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 409.51, ALogP 3.4, HBA 6, HBD 0, PSA 54.9, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1
InChIKey: NJTCPSJDQRCBOE-VMPITWQZSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 399.23, ALogP 6.05, HBA 4, HBD 1, PSA 68.27, QED 0.42
Compound (SMILES): Cc1nn(CC(=O)NCCc2ccccc2Cl)c(=O)c2nn(-c3ccccc3)c(C)c12
InChIKey: DBHTXUFFIKTSSY-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 435.92, ALogP 3.21, HBA 6, HBD 1, PSA 81.81, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(=O)n(Cc3ccco3)c3c2CCC3)cc1F
InChIKey: UVKRATFGIJSIHS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 413.47, ALogP 3.55, HBA 6, HBD 1, PSA 77.13, QED 0.49
Compound (SMILES): COc1ccc(CC(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1
InChIKey: HPUXXESUABSWPM-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 460.55, ALogP 1.93, HBA 6, HBD 0, PSA 93.22, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCC4)nn3)c2)c(C)c1
InChIKey: RFRJJWALRCZIKK-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 408.53, ALogP 4.16, HBA 5, HBD 1, PSA 75.19, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(OCCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc1
InChIKey: MHLLHLJBJQWIIU-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  11200 nM (pChEMBL 4.951000213623047)
Descriptors: MW 438.52, ALogP 4.06, HBA 5, HBD 1, PSA 84.94, QED 0.69
Compound (SMILES): CN1CCc2c(sc(NC(=O)CSc3ccccc3)c2-c2nc3ccccc3s2)C1
InChIKey: JWODVZXJIBKDJC-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 451.64, ALogP 5.74, HBA 6, HBD 1, PSA 45.23, QED 0.39
Compound (SMILES): O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIKey: AXWLSTXWGGXCCS-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 479.52, ALogP 0.68, HBA 7, HBD 1, PSA 150.24, QED 0.37
Compound (SMILES): O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: MXYFWKHLICARCR-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 2906.3 nM (pChEMBL 5.539999961853027)
Descriptors: MW 520.56, ALogP 4.77, HBA 7, HBD 0, PSA 75.63, QED 0.38
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cn(C)c(=O)c4c3c3ccccc3n4C)CC2)cc1
InChIKey: HTOUGGJNSLLMOI-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 442.52, ALogP 3.2, HBA 6, HBD 0, PSA 67.55, QED 0.46
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2nc(O)c3c[nH]nc3n2)cc1
InChIKey: PRTDWWAAAYTETP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 343.37, ALogP 1.99, HBA 7, HBD 3, PSA 120.86, QED 0.37
Compound (SMILES): CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]3(Cc3ccc(Cl)cc3)[C@H]2C1=O
InChIKey: PQQMVRKCOWHMOE-SFOWLQBLSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 562.45, ALogP 5.43, HBA 4, HBD 0, PSA 78, QED 0.31
Compound (SMILES): COc1ccc(NC(=O)c2cnc(N3CCCC3)nc2)cc1OC
InChIKey: IUBQRVCYRLTLSJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.37, ALogP 2.35, HBA 6, HBD 1, PSA 76.58, QED 0.91
Compound (SMILES): Cc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)nc2s1
InChIKey: IEVSDODYMMFCSB-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 501.66, ALogP 4.38, HBA 7, HBD 0, PSA 70.81, QED 0.42
Compound (SMILES): O=C(CNC(=O)c1ccc(Br)o1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: WCNQVMPJIAAIQI-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 472.32, ALogP 1.43, HBA 6, HBD 2, PSA 117.95, QED 0.66
Compound (SMILES): O=C(c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1[S+]2[O-])N1CCN(c2ccccc2)CC1
InChIKey: PQSZNZVNCWCTGV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 539.63, ALogP 5.12, HBA 4, HBD 0, PSA 66.92, QED 0.34
Compound (SMILES): Cc1ccc(-c2nnc(NC(=O)c3ccc4c(c3)OCCO4)o2)c(C)c1
InChIKey: RKSUQEWYGILKKY-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 351.36, ALogP 3.38, HBA 6, HBD 1, PSA 86.48, QED 0.78
Compound (SMILES): CCCCCCSc1cc(-c2nc3cc(C)ccn3c2NC2CCCCC2)ccc1OC.O=C(O)C(F)(F)F
InChIKey: XZTREHNMDVRGGU-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 451.68, ALogP 7.74, HBA 5, HBD 1, PSA 38.56, QED 0.25
Compound (SMILES): NC(=O)C1CCN(C(=O)COc2ccc3c(c2)oc(=O)c2ccccc23)CC1
InChIKey: JQLPMTBMSSQHKI-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 380.4, ALogP 2.05, HBA 5, HBD 1, PSA 102.84, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)c2ccc(Cl)nc2)cc1S(=O)(=O)N1CCCCC1
InChIKey: CTUGYECYYPTBKB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.93, ALogP 3.01, HBA 6, HBD 1, PSA 105.67, QED 0.53
Compound (SMILES): COc1ccc2c(c1)cc(CNc1ccc(OC)c(OC)c1)c(=O)n2CC(=O)Nc1ccc(F)cc1
InChIKey: QUJFPYKIOPDIAP-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 491.52, ALogP 4.42, HBA 7, HBD 2, PSA 90.82, QED 0.36
Compound (SMILES): CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CSCC(=O)Nc1ccc(C)cc1
InChIKey: VDEGNSIMWIUQEQ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 447.99, ALogP 3.49, HBA 4, HBD 2, PSA 78.51, QED 0.58
Compound (SMILES): O=C(NCC(=O)N1CCN(c2ncccn2)CC1)c1ccc(F)cc1
InChIKey: IKNKBRZZIXTYLZ-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 343.36, ALogP 0.69, HBA 5, HBD 1, PSA 78.43, QED 0.88
Compound (SMILES): CCOc1ccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCCC4)cc1
InChIKey: OSLDSNIGMSGZIV-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 383.47, ALogP 3.75, HBA 6, HBD 1, PSA 73.22, QED 0.74