lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccc(OC(=O)c2cc(-c3ccc(Cl)cc3)on2)cc1
InChIKey: ZRJQAJZQGSMBBU-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 = 1 nM (pChEMBL 9)
Descriptors: MW 341.79, ALogP 5.34, HBA 4, HBD 0, PSA 52.33, QED 0.47
Compound (SMILES): COc1ccccc1-c1nc(SCC(=O)NCc2ccc(C)cc2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: IWBWGGKJAUDKCC-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 491.57, ALogP 2.42, HBA 9, HBD 1, PSA 108.11, QED 0.31
Compound (SMILES): CCCN1Cc2cccc(C(=O)Nc3ccc(OC)cc3OC)c2C1=O
InChIKey: QDRAVSBDEZLFFY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.41, ALogP 3.32, HBA 4, HBD 1, PSA 67.87, QED 0.86
Compound (SMILES): Cc1c(NC(=O)Nc2ccc(Br)cc2F)sc2nc3n(c(=O)c12)CCC(C)CC3
InChIKey: QCSMFXJPMQNEEP-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 479.38, ALogP 5.28, HBA 5, HBD 2, PSA 76.02, QED 0.53
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(C(=O)N2CCOc3ccc(Cl)cc32)CC1
InChIKey: OQGZIIXWZVNAQA-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 419.95, ALogP 4.21, HBA 3, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): O=c1oc2ccc3ccccc3c2cc1-c1nnc(Nc2cccc(C(F)(F)F)c2)s1
InChIKey: VHTNEISNVYDWAC-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 439.42, ALogP 6.23, HBA 6, HBD 1, PSA 68.02, QED 0.27
Compound (SMILES): Nc1ncnc2c1nc(Sc1ccc(Cl)cc1)n2[C@@H]1O[C@H]2COP(=O)([O-])O[C@@H]2[C@H]1O.[Na+]
InChIKey: YIJFVHMIFGLKQL-LVRGBJGYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 471.82, ALogP 1.99, HBA 11, HBD 3, PSA 154.84, QED 0.48
Compound (SMILES): Cc1cccc(C(=O)NCC(=O)OCc2nnc(-c3ccccc3)o2)c1
InChIKey: AOYACZZYQOORLZ-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 351.36, ALogP 2.52, HBA 6, HBD 1, PSA 94.32, QED 0.69
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CCS(=O)(=O)c1ccc(Br)s1
InChIKey: WABGZMQQXMILDT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 422.75, ALogP 4.27, HBA 4, HBD 1, PSA 63.24, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc32)cc1Cl
InChIKey: MOZPTZVDTZBDSG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 477.97, ALogP 3.19, HBA 5, HBD 1, PSA 96.02, QED 0.71
Compound (SMILES): CCn1c(=O)cc(OCC(=O)NCc2ccccc2OC)c2ccccc21
InChIKey: OPBKPHSMSQXVOK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 366.42, ALogP 2.73, HBA 5, HBD 1, PSA 69.56, QED 0.7
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccc(/C=C3\SC(N)=NC3=O)o2)cc1
InChIKey: PYDLGAVMODRLLW-JYRVWZFOSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 363.42, ALogP 2.25, HBA 6, HBD 2, PSA 114.76, QED 0.81
Compound (SMILES): CCOc1ccc(NC(=O)c2cc(CN3CCCC3)on2)cc1
InChIKey: JQZNLNWJFSXJNI-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 315.37, ALogP 2.92, HBA 5, HBD 1, PSA 67.6, QED 0.89
Compound (SMILES): CCOc1cc(C(=O)Nc2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)cc(OCC)c1OCC
InChIKey: PFCXUNHEYKSLOK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 498.94, ALogP 6.74, HBA 6, HBD 1, PSA 82.82, QED 0.28
Compound (SMILES): Cc1ccc(C)c(N(C)C(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)c1
InChIKey: MTMLYZJUNIWXBK-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 392.46, ALogP 2.18, HBA 5, HBD 1, PSA 84.3, QED 0.7
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cc3cc(C)ccc3n2C)c1
InChIKey: NPPOLQCLILZRDO-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 324.38, ALogP 3.76, HBA 4, HBD 1, PSA 52.49, QED 0.79
Compound (SMILES): CC(C)CN1CCC(=O)N(CCSc2ccccc2)CC1
InChIKey: BDFDRELGDIRLOT-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 306.48, ALogP 2.97, HBA 3, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): COc1cccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3c2c2cc(C)ccc2n3C)c1
InChIKey: MQHRFZGDFJOAFJ-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 482.54, ALogP 3.66, HBA 7, HBD 1, PSA 87.26, QED 0.4
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc2[nH]cc(C(=O)N3CCCCC3)c(=O)c2c1
InChIKey: FOQICAKTBPKLFB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.51, ALogP 3.26, HBA 4, HBD 2, PSA 99.34, QED 0.67
Compound (SMILES): CCN(C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)C1CCS(=O)(=O)C1
InChIKey: MYGQAIWJRJVXSQ-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 468.6, ALogP 1.59, HBA 7, HBD 0, PSA 101.06, QED 0.42
Compound (SMILES): O=C(O)C1=CC[C@@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: IYRQIDGPPLKOHA-KRWDZBQOSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 412.29, ALogP 4.14, HBA 3, HBD 1, PSA 74.68, QED 0.82
Compound (SMILES): Fc1ccc(-n2ncc3c(N4CCN(c5ccccc5F)CC4)ncnc32)cc1
InChIKey: DEFHFIZMENVGPH-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 392.41, ALogP 3.42, HBA 6, HBD 0, PSA 50.08, QED 0.53
Compound (SMILES): CCc1ccccc1NC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1
InChIKey: NSVBJKLIWFMPHN-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 429.5, ALogP 4.06, HBA 8, HBD 1, PSA 95.71, QED 0.51
Compound (SMILES): O=C(CSc1ccc([N+](=O)[O-])cc1)OCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: FPJVVPBGYWGHJT-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 433.44, ALogP 1.81, HBA 8, HBD 0, PSA 123.2, QED 0.28
Compound (SMILES): O=C(COC(=O)CCN1C(=O)C2CC=CCC2C1=O)NCCc1ccc(F)cc1
InChIKey: GHSIIQYXUXRVJA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  19082 nM (pChEMBL 4.718999862670898)
Descriptors: MW 402.42, ALogP 1.37, HBA 5, HBD 1, PSA 92.78, QED 0.4
Compound (SMILES): CCOc1ccc(/C=C/C(=O)OC(C)C(=O)NC2CCCCC2C)cc1OC
InChIKey: NIIJJISQEZFEFE-ACCUITESSA-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 389.49, ALogP 3.73, HBA 5, HBD 1, PSA 73.86, QED 0.54
Compound (SMILES): CCOc1ccc2nc(N3CCCC(C(=O)NCc4ccc(C)cc4)C3)sc2c1
InChIKey: VKJFJZOAHWSTSK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.56, ALogP 4.54, HBA 5, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)CC(C)c2ccccc2)CC1
InChIKey: JXBLPJGBROKOIX-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 498.69, ALogP 4.14, HBA 5, HBD 1, PSA 72.96, QED 0.59
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)NC1COc2ccccc2C1
InChIKey: QXSQTJBOXNUHAU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.81, ALogP 3.78, HBA 3, HBD 2, PSA 59.59, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(O)c2)c(C)c1
InChIKey: NBXMTMFXZYMKMP-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 374.47, ALogP 5.54, HBA 4, HBD 2, PSA 62.22, QED 0.49
Compound (SMILES): Cc1ccc(CNc2ncnc3ccc(-c4c(C)noc4C)cc23)cc1
InChIKey: PWKYKWVZXUHPPF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) [Related pubchem assays: 1487 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 344.42, ALogP 4.82, HBA 5, HBD 1, PSA 63.84, QED 0.57
Compound (SMILES): CCN1C(=O)[C@H]2[C@@H](c3ccc(Cl)cc3)N(C(=O)CNCc3ccccc3)[C@@](Cc3ccccc3)(C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H]2C1=O
InChIKey: VSJCBLHNAJOLAG-XWJIURCXSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 1020.18
Compound (SMILES): O=C(CSC(=S)N1CCCC1)NCC(=O)Nc1ccccc1Br
InChIKey: CTUMOURVBQWRHK-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 416.37, ALogP 2.62, HBA 4, HBD 2, PSA 61.44, QED 0.72
Compound (SMILES): CCN1C(=O)N[C@@H](c2ccccc2)C1=O
InChIKey: SZQIFWWUIBRPBZ-VIFPVBQESA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 204.23, ALogP 1.3, HBA 2, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2oc(=O)c3ncn(C)c3c2c1
InChIKey: HCYVKCJYEJLRBL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.85, ALogP 3.44, HBA 6, HBD 1, PSA 94.2, QED 0.53
Compound (SMILES): O=c1n(Cc2ccccc2)nc2n1-c1ccccc1OC2
InChIKey: IAYQCHRBWMONRO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 1.97, HBA 5, HBD 0, PSA 49.05, QED 0.72
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)cc2)cc1
InChIKey: XEUHZOUOUOKIRY-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 500.51, ALogP 3.99, HBA 7, HBD 3, PSA 146.62, QED 0.36
Compound (SMILES): CC[C@@]12C(=O)N(c3cccc(Br)c3)C(=O)N1[C@H](c1ccc(F)cc1)[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12
InChIKey: WQWOVJCKRMBMMK-TZTMDHJLSA-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 568.44, ALogP 5.19, HBA 4, HBD 0, PSA 78, QED 0.38
Compound (SMILES): CCC(CC)C(=O)Nc1c(C(=O)N2CCN(c3ccccc3F)CC2)oc2ccccc12
InChIKey: PIJDWNSPXFRERR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.52, ALogP 4.91, HBA 4, HBD 1, PSA 65.79, QED 0.6
Compound (SMILES): COc1cccc([C@H]2Oc3ccc(OC)cc3/C(=N\O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@@H]2O)c1
InChIKey: AJQYLTPCKXXOGQ-AYRAGVBKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 645.61, ALogP 2, HBA 15, HBD 1, PSA 183.94, QED 0.22
Compound (SMILES): Cc1cc(C(=O)COC(=O)C2=COCCO2)c(C)n1-c1ccccc1
InChIKey: UBSPOQLPEYAMRI-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.36, ALogP 2.71, HBA 6, HBD 0, PSA 66.76, QED 0.62
Compound (SMILES): CCCn1c2ccccc2c2cnn(CC(=O)Nc3cc(C)c(Cl)cc3OC)c(=O)c21
InChIKey: HFAYJALMBBMGMY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.92, ALogP 4.37, HBA 6, HBD 1, PSA 78.15, QED 0.48
Compound (SMILES): CCCCCn1c(NCc2ccccc2OC)nc2ccccc21
InChIKey: IBPSAZIRVZJYLH-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 323.44, ALogP 4.85, HBA 4, HBD 1, PSA 39.08, QED 0.6
Compound (SMILES): CCc1ccc(C2=CC(c3c(F)cccc3Cl)n3c(nc4ccccc43)N2)cc1
InChIKey: OUZHDVSWCTVUDX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 403.89, ALogP 6.45, HBA 3, HBD 1, PSA 29.85, QED 0.43
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)c(CC(=O)N(C)CC(=O)Nc2ccc(F)cc2)s1
InChIKey: JLFFCXGYFADLFC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.47, ALogP 4.04, HBA 4, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)c12
InChIKey: YSYIHPDPLHTIRM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 477.56, ALogP 4.47, HBA 5, HBD 1, PSA 97.05, QED 0.48
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4cnc(C)cn4)c3c2)c1
InChIKey: HWQKXWWKSLBGGN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 357.42, ALogP 4.02, HBA 6, HBD 1, PSA 72.82, QED 0.58
Compound (SMILES): O=C(NCC(c1ccco1)N1CCc2ccccc2C1)c1ccccc1Br
InChIKey: JVRBGGATBLJGSZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.33, ALogP 4.57, HBA 3, HBD 1, PSA 45.48, QED 0.65
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc2[nH]c(C)c(C)c2c1
InChIKey: XXSAJIANMYESMB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 278.36, ALogP 4.35, HBA 1, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): Cc1ccc(C)c(CSc2nc3c([nH]c4ccccc43)c(=O)n2C)c1
InChIKey: TXLCGEVFVRFTCC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 349.46, ALogP 4.32, HBA 4, HBD 1, PSA 50.68, QED 0.44
Compound (SMILES): CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CN1C(=O)C2CCCCC2C1=O
InChIKey: FRNTUMMTVHHWDL-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 407.42, ALogP 1.93, HBA 4, HBD 1, PSA 86.79, QED 0.73
Compound (SMILES): Cc1ccc(Cn2ccnc2SCC(=O)Nc2nc3ccccc3s2)cc1
InChIKey: JXJNHTYSRYOVAC-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 394.53, ALogP 4.58, HBA 6, HBD 1, PSA 59.81, QED 0.49
Compound (SMILES): COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)C2c2cccs2)cc1
InChIKey: DOCOGHVYPCAHJU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Secondary Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor: HTRF Activity Detection. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.44, ALogP 3.5, HBA 6, HBD 0, PSA 76.82, QED 0.36
Compound (SMILES): COc1cccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)c1OC
InChIKey: AEUVZKDKMGTAMY-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 339.35, ALogP 3.22, HBA 5, HBD 1, PSA 77.62, QED 0.55
Compound (SMILES): Cc1cccc(C(=O)Nc2ccccc2-c2nc(-c3ccccc3)no2)c1
InChIKey: TVWICQSLDFOPMG-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 355.4, ALogP 4.96, HBA 4, HBD 1, PSA 68.02, QED 0.56
Compound (SMILES): Cc1c(C(=O)NCc2ccccc2)sc2nc3n(c(=O)c12)CCC3
InChIKey: BRUSGSXQPCAEKG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.42, ALogP 2.64, HBA 5, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): O=C(N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]3CC[C@@H]12)OCc1ccccc1
InChIKey: ZSUDQOOAUIJSQP-MLZMWGOWSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 535.55, ALogP 1.95, HBA 9, HBD 3, PSA 146.99, QED 0.39
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: RQTRWPHICBJXKC-YSSFQJQWSA-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 478.51, ALogP 1.05, HBA 6, HBD 3, PSA 141.57, QED 0.46
Compound (SMILES): Cc1oc(-c2ccccc2Cl)nc1CS(=O)(=O)CC(=O)NCc1ccc(F)cc1
InChIKey: WKSNVZGAQCZSLN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 436.89, ALogP 3.67, HBA 5, HBD 1, PSA 89.27, QED 0.61
Compound (SMILES): O=C1CN(c2ccc(F)cc2)C(=S)N1c1ccccc1
InChIKey: RZXNXTSEXXPHDB-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 286.33, ALogP 2.96, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCOC(=O)Cc1ccc(NC(=O)N2CCOc3ccc(C)cc32)cc1
InChIKey: CVWHSROGAADIPY-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 354.41, ALogP 3.53, HBA 4, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): Cc1cc(C(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)no1
InChIKey: INLMIZRLXRCHQC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 314.75, ALogP 2.29, HBA 5, HBD 1, PSA 89.27, QED 0.94
Compound (SMILES): Cc1ccc2oc3c(c(=O)c2c1)C(c1ccccc1F)N(c1ccccn1)C3=O
InChIKey: FWVFIBLOGFQABX-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 386.38, ALogP 4.39, HBA 4, HBD 0, PSA 63.41, QED 0.51
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1
InChIKey: WWDGIVGNRBYAAG-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 435.46, ALogP 3.37, HBA 8, HBD 1, PSA 99, QED 0.47
Compound (SMILES): CC1CCN(C(=O)COC(=O)c2cc(O)nc3ccccc23)CC1
InChIKey: MGNWCPCRCQZKDI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 328.37, ALogP 2.36, HBA 5, HBD 1, PSA 79.73, QED 0.88
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)(C)O)C[C@@H]32)C1
InChIKey: QFUQHEHEWIRVAY-PALDOQLESA-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 362.55, ALogP 4.96, HBA 3, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): CCOC(=O)c1noc2ncn(CC(=O)Nc3ccc(OC)c(Cl)c3)c(=O)c12
InChIKey: MKEWZAKRXXMKHP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.78, ALogP 1.86, HBA 9, HBD 1, PSA 125.55, QED 0.61
Compound (SMILES): CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: PIXLUSVIPIBXHP-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 486.43, ALogP 6.9, HBA 4, HBD 1, PSA 55.4, QED 0.4
Compound (SMILES): Cc1coc2c(C)c3oc(=O)c(CCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc4ccccc4)C(=O)O)c(C)c3cc12
InChIKey: GWJPZODEJKTZCR-MBSDFSHPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 518.57, ALogP 3.71, HBA 6, HBD 3, PSA 138.85, QED 0.29
Compound (SMILES): CC(=O)c1ccc(Oc2nc(C)nc3c2oc2ccccc23)cc1
InChIKey: SALXUIQPJTVIJB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 318.33, ALogP 4.68, HBA 5, HBD 0, PSA 65.22, QED 0.51
Compound (SMILES): CCCCN(CC)Cc1ccc(CNS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)o1
InChIKey: BIFQMSUQDCUZCB-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 455.96, ALogP 3.36, HBA 6, HBD 2, PSA 100.88, QED 0.57
Compound (SMILES): CCc1sc(Nc2cccc(C)c2)nc1-c1cc2cccc(OC)c2oc1=O
InChIKey: FMXFJTDLELINRL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 392.48, ALogP 5.54, HBA 6, HBD 1, PSA 64.36, QED 0.45
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc2)n1
InChIKey: SSOVQQCRPKUDKB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 458.97, ALogP 3.29, HBA 5, HBD 0, PSA 75.51, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)[nH]c2-c2ccc(F)cc2)cc1
InChIKey: UJLSQSBSPSIHHS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 463.53, ALogP 5.63, HBA 5, HBD 2, PSA 76.24, QED 0.33
Compound (SMILES): CCOc1ccc(-c2c(C)nn3c(C)c(C(=O)NCCc4ccccc4)cnc23)cc1OCC
InChIKey: SOSQQNDVXFHBFC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 458.56, ALogP 4.78, HBA 6, HBD 1, PSA 77.75, QED 0.39
Compound (SMILES): CCOc1ccc(C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)cc1
InChIKey: XOBUKOGLKJEFDU-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 371.42, ALogP 2.78, HBA 8, HBD 0, PSA 82.79, QED 0.62
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@H](O)C[C@@]21C
InChIKey: BOBLHFUVNSFZPJ-UVUAMPLCSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 494.53, ALogP 2.99, HBA 7, HBD 1, PSA 106.97, QED 0.6