lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc([C@H]2CC(=O)C=C(c3ccc(OC(F)(F)F)cc3)C2)cc1
InChIKey: XJEUBXWDZOEEFQ-OAHLLOKOSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 362.35, ALogP 5.12, HBA 3, HBD 0, PSA 35.53, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1C(=O)OCc1cc(=O)n2ccsc2n1)c1cccc(F)c1
InChIKey: LZLZJANPNASFGT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 423.43, ALogP 3.5, HBA 7, HBD 1, PSA 89.77, QED 0.5
Compound (SMILES): Cc1ccc(-c2c(C(=O)NCCc3ccc(Cl)cc3)oc(=O)c3ccccc23)cc1
InChIKey: FCAMJXKPJMDSDG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.89, ALogP 5.39, HBA 3, HBD 1, PSA 59.31, QED 0.47
Compound (SMILES): Cc1cc(C)cc(C(=O)Nc2c(C(=O)Nc3ccccc3F)oc3ccccc23)c1
InChIKey: ZTRUAXGGEQZUAV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 402.43, ALogP 5.69, HBA 3, HBD 2, PSA 71.34, QED 0.46
Compound (SMILES): CCN(CC)c1ccc(C(=O)NCc2nc3cccnc3n2Cc2ccc(C)cc2)cc1
InChIKey: QRUQGHOICCQHTG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 427.55, ALogP 4.56, HBA 5, HBD 1, PSA 63.05, QED 0.45
Compound (SMILES): Cc1ccccc1-c1ccnc2c(-c3ccc(F)cc3)c(C)nn12
InChIKey: HLNFYACOCNCVEP-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 317.37, ALogP 4.82, HBA 3, HBD 0, PSA 30.19, QED 0.53
Compound (SMILES): COc1ccccc1C(=O)Oc1c(Sc2ccccc2)c(C)nn1-c1ccccc1
InChIKey: DSGMLXQJMHUELX-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 416.5, ALogP 5.56, HBA 6, HBD 0, PSA 53.35, QED 0.39
Compound (SMILES): CCN(C(=O)c1nn(-c2ccc(OC)c(Cl)c2)c(=O)c2c1c1ccccc1n2C)c1cc(OC)ccc1OC
InChIKey: IEMLBFKJKCQFSS-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 = 100 nM (pChEMBL 7)
Descriptors: MW 547.01, ALogP 5.22, HBA 8, HBD 0, PSA 87.82, QED 0.28
Compound (SMILES): COc1ccc(CNC(=O)Cn2c(=O)nc(-c3ccccc3)c3cc(Cl)ccc32)cc1OC
InChIKey: NGAFVHHCTOBADR-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 463.92, ALogP 4.05, HBA 6, HBD 1, PSA 82.45, QED 0.45
Compound (SMILES): O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: FJKAFKAPAIPSIM-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 348.36, ALogP 4.57, HBA 4, HBD 1, PSA 81.47, QED 0.52
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)[C@@H]1CCN2C(=O)CCC[C@H](C3)[C@H]12
InChIKey: NQBHBUSATGVQBF-RGIROJJOSA-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 310.4, ALogP 3.22, HBA 2, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): CC(C)c1ccc(NC(=O)CN2C=NS(=O)(=O)c3ccccc32)cc1
InChIKey: AKRBLHOOHXRAOX-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 357.44, ALogP 2.99, HBA 4, HBD 1, PSA 78.84, QED 0.91
Compound (SMILES): CCc1ccccc1NC(=O)CSc1nc2ncccc2o1
InChIKey: GPHXYFXMRGLRPV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.38, ALogP 3.52, HBA 5, HBD 1, PSA 68.02, QED 0.73
Compound (SMILES): CCCCc1ccc(C(=O)Nc2ccc3nc(N(CC)CC)cc(C)c3c2)cc1
InChIKey: YCIJYURDIUPMLP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 389.54, ALogP 5.98, HBA 3, HBD 1, PSA 45.23, QED 0.51
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2cccc(Br)c2)oc1NCc1ccccc1
InChIKey: GMSDLBBTHTWQHI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 503.81, ALogP 6.2, HBA 5, HBD 1, PSA 72.2, QED 0.34
Compound (SMILES): Cc1ccccc1-c1nc(Nc2ccncc2)c2ccccc2n1
InChIKey: KGRMJQMDCWZCHR-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 312.38, ALogP 4.74, HBA 4, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): CCOC(=O)c1c(C)oc2nc(C)nc(NCCc3ccc(S(N)(=O)=O)cc3)c12
InChIKey: WVKIMCHMEJYFBG-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 418.48, ALogP 2.32, HBA 8, HBD 2, PSA 137.41, QED 0.56
Compound (SMILES): Cc1ccc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc12
InChIKey: YMHSTXKMQOYHHR-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 415.54, ALogP 3.95, HBA 5, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): CC(Sc1nnc(O)n1Cc1ccccc1)C(=O)NCC1CCCO1
InChIKey: KRJOIPCMDBUXDS-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 362.46, ALogP 1.81, HBA 7, HBD 2, PSA 89.27, QED 0.73
Compound (SMILES): O=C(NC1(Cc2ccccc2)CCN(CCc2cccs2)C1=O)c1ccccc1
InChIKey: SBRKKDLGUWSAGX-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 404.54, ALogP 3.93, HBA 3, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): CCc1ccc(C2=C(C)C(N3CCC(C(=O)Nc4cccc(OC)c4)CC3)=NS2(=O)=O)cc1
InChIKey: WMRZFJFUIMQBAK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 467.59, ALogP 4.08, HBA 5, HBD 1, PSA 88.07, QED 0.72
Compound (SMILES): Cc1cc(=O)oc2c3c(cc(OCC(=O)N[C@H](C(=O)O)c4ccccc4)c12)OC(C)(C)CC3
InChIKey: GHKUMLWXBYYVNR-QFIPXVFZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.48, ALogP 3.53, HBA 6, HBD 2, PSA 115.07, QED 0.55
Compound (SMILES): CC1CCN(C(=O)CN2c3ccc(Br)cc3-c3ccccc3S2(=O)=O)CC1
InChIKey: NARUONNBOZIJJS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 449.37, ALogP 3.88, HBA 3, HBD 0, PSA 57.69, QED 0.7
Compound (SMILES): COc1ccc(C)cc1NC(=O)Cn1c(=O)c(C(F)(F)F)nc2ccccc21
InChIKey: ZZYOPRGZSIALMJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.35, ALogP 3.37, HBA 5, HBD 1, PSA 73.22, QED 0.74
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCCC(=O)c3ccccc3)CC2)cc1
InChIKey: POXIOHWVGPONMS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.46, ALogP 3.4, HBA 4, HBD 0, PSA 49.85, QED 0.7
Compound (SMILES): CCC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccc(C)c(C)c3)ccc21
InChIKey: AKCJSSQUINKEPL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 372.49, ALogP 3.79, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): COc1ccc(-c2nc3cnc(N(C)C)nc3n(CCc3ccccc3)c2=O)cc1
InChIKey: STTKRONORLRJON-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 401.47, ALogP 3.17, HBA 7, HBD 0, PSA 73.14, QED 0.49
Compound (SMILES): CC(CC(O)C1OC1(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3CC[C@@]12C
InChIKey: GKQMMZUXYRXFOH-HSXLPEBBSA-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 456.71, ALogP 6.73, HBA 3, HBD 1, PSA 49.83, QED 0.38
Compound (SMILES): CCN(C(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)c1ccc(OC)cc1
InChIKey: RRWMWGZOTWZAQH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 474.54, ALogP 0.92, HBA 8, HBD 0, PSA 110.92, QED 0.5
Compound (SMILES): Cc1nn(CC(=O)NCCc2ccccc2)c(=O)c2nn(-c3ccccc3)c(C)c12
InChIKey: ZBPIIEWFUFWLQX-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 401.47, ALogP 2.56, HBA 6, HBD 1, PSA 81.81, QED 0.54
Compound (SMILES): CC(C)c1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)C4CCCCC4)cc3)nc2s1
InChIKey: OMQJMRJVGZNLHS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 454.55, ALogP 4.15, HBA 8, HBD 1, PSA 102.66, QED 0.56
Compound (SMILES): CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c4ccc(C(F)(F)F)cc4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13
InChIKey: SIDBFLPEKDHBOF-OYYXRSNLSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 645.61, ALogP 2.8, HBA 10, HBD 0, PSA 131.88, QED 0.26
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)N2C(=O)[C@@H](N(Cc3ccccc3)Cc3ccccc3)[C@H]2SC1
InChIKey: YLAQJPVMDDNUAA-IXCJQBJRSA-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 484.62, ALogP 4.99, HBA 5, HBD 0, PSA 49.85, QED 0.33
Compound (SMILES): COc1cccc(NC(=O)CSc2nc(-c3ccccc3Cl)nc3c2Cc2c(CO)cnc(C)c2O3)c1
InChIKey: HIOZALVGRQVITJ-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 535.03, ALogP 5.43, HBA 8, HBD 2, PSA 106.46, QED 0.21
Compound (SMILES): CCOc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)c(Br)cc1O
InChIKey: ZKKIDFWUQTZTLQ-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 470.32, ALogP 4.29, HBA 6, HBD 2, PSA 84.86, QED 0.65
Compound (SMILES): CCc1cccc(NC(=O)C2CCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)CC2)c1
InChIKey: AXHHROMUTDNNJV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 467.57, ALogP 4.72, HBA 5, HBD 1, PSA 72.16, QED 0.45
Compound (SMILES): O=C(NC1CC(=O)N(c2cccc(F)c2)C1)C1CC1
InChIKey: XERKAJSLGYFBRK-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 262.28, ALogP 1.46, HBA 2, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): COc1ccc(C)cc1NC(=O)CSc1nc(=O)n(Cc2ccccn2)c2c1CCC2
InChIKey: NZMODIMFYIRBKX-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 436.54, ALogP 3.22, HBA 7, HBD 1, PSA 86.11, QED 0.45
Compound (SMILES): COc1cc2ccccc2cc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)CC1
InChIKey: LMNQMUXISGEABX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 421.5, ALogP 4.56, HBA 5, HBD 0, PSA 45.67, QED 0.49
Compound (SMILES): COc1ccc(-n2nc3c4c([nH]cc-3c2=O)CCCCC4)cc1
InChIKey: XRUUVUYJUULCBQ-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 309.37, ALogP 2.94, HBA 4, HBD 1, PSA 59.91, QED 0.74
Compound (SMILES): COc1ccc(CN(Cc2ccccc2)C(=O)c2ccccc2)cc1COc1ccc(NC(C)=O)cc1
InChIKey: YPHISIPPARNKPD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 494.59, ALogP 6.08, HBA 4, HBD 1, PSA 67.87, QED 0.29
Compound (SMILES): O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: UMSZKPQCKRZQSL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 713 (Primary dose response assay preceding this ELISA secondary assay.), 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 486.04, ALogP 4.78, HBA 5, HBD 2, PSA 78.33, QED 0.37
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(NS(=O)(=O)c2cccc(C(=O)O)c2)c1
InChIKey: FKYKOPHXNYQKIG-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 446.51, ALogP 3.01, HBA 5, HBD 2, PSA 120.85, QED 0.58
Compound (SMILES): CC(=O)OC[C@@H]1O[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(C(C)(C)C)C(=O)[C@H]4CC[C@H]23)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: IMEGSIOFZJMERB-OFIBRAPPSA-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 654.67, ALogP -0.01, HBA 15, HBD 2, PSA 213.86, QED 0.16
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1ccc(F)cc1
InChIKey: IFNVYLKEBCSIFO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 265.31, ALogP 2.77, HBA 2, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): CCc1ccccc1NC(=O)c1ccc2c(c1)N(Cc1cc(C)ccc1C)C(=O)c1ccccc1S2(=O)=O
InChIKey: PKIAZYMGFXHDBY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 524.64, ALogP 6.11, HBA 4, HBD 1, PSA 83.55, QED 0.34
Compound (SMILES): CCOc1ccc(NC(=O)CN2CCN(C3CCCCC3)C(=O)C2=O)cc1
InChIKey: UOKARPCCNWOPBU-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 373.45, ALogP 2.03, HBA 4, HBD 1, PSA 78.95, QED 0.77
Compound (SMILES): Cc1cc(C)c(NC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)c(C)c1
InChIKey: HNYOVYUEYAOGMT-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 411.53, ALogP 3.24, HBA 7, HBD 1, PSA 79.6, QED 0.72
Compound (SMILES): Cc1cccc(C)c1OCc1cc(=O)n2c3c(sc2n1)CCCC3
InChIKey: MDMXJBSUDYVVKB-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 340.45, ALogP 3.83, HBA 5, HBD 0, PSA 43.6, QED 0.73
Compound (SMILES): COc1ccc(-c2noc(-c3ccc(NCc4cccnc4)c([N+](=O)[O-])c3)n2)cc1OC
InChIKey: JZOKTFOUJFLJDL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.42, ALogP 4.34, HBA 9, HBD 1, PSA 125.44, QED 0.32
Compound (SMILES): CCOc1ccc(NC(=O)CSc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: KOIHQBARQVOKJJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 392.52, ALogP 5.24, HBA 4, HBD 1, PSA 51.22, QED 0.58
Compound (SMILES): CCCC(=O)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1
InChIKey: QVXBMWPAYUCPFT-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 375.22, ALogP 4.7, HBA 4, HBD 2, PSA 75.36, QED 0.69
Compound (SMILES): CN(C)c1cccc(OC2C=CC(C#Cc3ccccc3)OC2CO)c1
InChIKey: PCCOXWOCHMGQTO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.43, ALogP 2.87, HBA 4, HBD 1, PSA 41.93, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(NC(=O)c2[nH]cnc2C(=O)NCC(=O)OCc2ccccc2)CC1
InChIKey: RKJJGBLQROYCLA-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 485.54, ALogP 2.01, HBA 7, HBD 3, PSA 142.72, QED 0.51
Compound (SMILES): CCc1ccc(NC(=O)N2CCN(C(=O)c3nsc4ccccc34)CC2)cc1
InChIKey: QUPXBJKAPBYNSV-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 394.5, ALogP 3.85, HBA 4, HBD 1, PSA 65.54, QED 0.73
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(CCC(=O)NCc2ccccc2Cl)c1C
InChIKey: CBBKYVJEDCLPOG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 362.86, ALogP 3.71, HBA 3, HBD 2, PSA 71.19, QED 0.74
Compound (SMILES): O=C(O)C(F)(F)F.c1ccc(CNc2ccc(N3CCOCC3)cc2)cc1
InChIKey: YAKPOGMJJMITSX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.36, ALogP 3.14, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): Cc1csc2nc(CCNS(=O)(=O)c3ccc(F)cc3)cn12
InChIKey: DAEOBTPMKZWKQF-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 339.42, ALogP 2.36, HBA 5, HBD 1, PSA 63.47, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CNC(=O)c3ccccc3)CC2)c(C)c1
InChIKey: KFSHZSORLCJMBW-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 473.55, ALogP 1.11, HBA 6, HBD 1, PSA 113.09, QED 0.6
Compound (SMILES): COc1ccccc1C1=Nn2c(nc3sc(C(=O)Nc4ccccc4Cl)c(C)c3c2=O)SC1
InChIKey: KDQHWWGVOXTOTK-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 497, ALogP 5.04, HBA 8, HBD 1, PSA 85.58, QED 0.4
Compound (SMILES): CC(=O)NCCNc1ncnc2ccc(-c3ccccc3Cl)cc12
InChIKey: FZWPCBBXFRKAJM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.81, ALogP 3.5, HBA 4, HBD 2, PSA 66.91, QED 0.7
Compound (SMILES): COc1cc(NC(=O)CC(C)S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc(OC)c1
InChIKey: JXBOLHQDCLJVTP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 458.54, ALogP 2.73, HBA 6, HBD 1, PSA 102.01, QED 0.68
Compound (SMILES): O=C(COC(=O)c1ccccc1NCCO)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIKey: JPGSWRCXRAGITI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 488.57, ALogP 2.14, HBA 8, HBD 4, PSA 146.19, QED 0.4
Compound (SMILES): CC(C)(C)C1CCc2c(sc(NC(=O)c3cc4ccccc4c(=O)o3)c2C(N)=O)C1
InChIKey: HIVGYKUWBMGSIY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.52, ALogP 4.36, HBA 5, HBD 2, PSA 102.4, QED 0.65
Compound (SMILES): Cc1ccc(Cn2cc(CCC(=O)NCC(C)c3ccccc3)c3ccccc32)cc1
InChIKey: PUNYSOSRLRQRDP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 410.56, ALogP 5.85, HBA 2, HBD 1, PSA 34.03, QED 0.39
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)c(Cl)c2)c2ccccc2)cc1
InChIKey: BGHFTDPULFDONI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.97, ALogP 4.58, HBA 5, HBD 1, PSA 84.94, QED 0.49
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)C3CC3C)CC2)c1
InChIKey: SDADQMYIQRNNHK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 336.46, ALogP 1.79, HBA 3, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): Cc1ccc(SCCN2CCC(NC(=O)OCc3ccccc3)CCC2=O)cc1
InChIKey: PYSMSIXECWHEAN-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 412.56, ALogP 4.39, HBA 4, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): O=C(/C=C\C=C/c1ccc2c(c1)OCO2)N1CCCCC1
InChIKey: MXXWOMGUGJBKIW-PORYWJCVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.34, ALogP 3, HBA 3, HBD 0, PSA 38.77, QED 0.63
Compound (SMILES): COc1ccc(OCC2Cc3c(-c4ccccc4)nc4c(c3CO2)CN(CCOc2ccccc2)CC4)cc1
InChIKey: RFICEULJUUXYDG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 522.65, ALogP 5.71, HBA 6, HBD 0, PSA 53.05, QED 0.28
Compound (SMILES): C[C@H]1[C@@H](O)[C@@H](C)/C=C\C=CCC/C=C\C=C/C=C\C=C[C@@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](N)[C@@H]2O)C[C@@H]2O[C@@](O)(C[C@@H](O)[C@H]2C(=O)O)C[C@@H](O)[C@@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C
InChIKey: VQOXZBDYSJBXMA-AOCGJXBHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 926.11, ALogP 0.94, HBA 17, HBD 12, PSA 319.61, QED 0.18
Compound (SMILES): CCOc1ccc(NC(=O)C(CC(C)C)N2Cc3ccccc3C2=O)cc1
InChIKey: OEDGETKCVLWSCF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 366.46, ALogP 4.09, HBA 3, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3ccc(F)cc3c2=O)cc1
InChIKey: PAPWCLSLNRENCQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 494.5, ALogP 3.65, HBA 7, HBD 1, PSA 103.7, QED 0.45
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(CCCC(=O)Nc2ccc(C(C)C)cc2)c1C
InChIKey: UEOXIUXQBRDLJU-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 432.56, ALogP 6.18, HBA 4, HBD 1, PSA 60.33, QED 0.41
Compound (SMILES): CO/N=C(/C)CCC(=O)OC[C@@H]1O[C@H](c2ccccc2)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: GWQPYXSZVOGASI-VOYKCCRSSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 439.51, ALogP 4.48, HBA 7, HBD 0, PSA 75.58, QED 0.24
Compound (SMILES): CC(=O)OC(C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)C3=CC[C@]12C
InChIKey: YIOKGGHYXBTRBA-PLMGAZRASA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.58, ALogP 5.45, HBA 4, HBD 0, PSA 52.6, QED 0.47
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccccc2N2CCCCC2)c1C
InChIKey: XYTBDLIUBOQAAI-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.45, ALogP 4.31, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cn(-c2ccccc2)nc1-c1cccnc1
InChIKey: KUICDZOXKIWGAA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 437.55, ALogP 4.33, HBA 5, HBD 1, PSA 63.05, QED 0.49