lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)Cc2ccc(OC)cc2)cc1
InChIKey: PRWZNILFBJRQJM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 505.57, ALogP 4.25, HBA 7, HBD 0, PSA 83.53, QED 0.4
Compound (SMILES): CCOc1ccc(NC(=O)CN(C)C(=O)c2ccccc2-n2cnnn2)cc1OCC
InChIKey: HHLFRFPKGFRQFM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 424.46, ALogP 2.17, HBA 8, HBD 1, PSA 111.47, QED 0.56
Compound (SMILES): COc1ccc(CNC(=O)CSc2nnc(C)c3c(C)n(-c4ccccc4)nc23)c(OC)c1
InChIKey: ICWJGXLIZQGWPH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 463.56, ALogP 3.86, HBA 8, HBD 1, PSA 91.16, QED 0.4
Compound (SMILES): COc1ccc(Cl)cc1-n1c(CCC(=O)O)ccc1-c1ccc(C)cc1
InChIKey: DSIRWPHJNNKHNE-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 369.85, ALogP 5.13, HBA 3, HBD 1, PSA 51.46, QED 0.65
Compound (SMILES): CCOc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccco4)C(=O)N23)cc1
InChIKey: FMEYTUUQQLNLCF-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 531.59, ALogP 3.72, HBA 8, HBD 2, PSA 125.6, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)CN(C)CC(=O)NCC(=O)Nc2ccc(F)cc2)cc1
InChIKey: IJEDAOKNJNXRCX-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 402.43, ALogP 1.46, HBA 5, HBD 3, PSA 99.77, QED 0.59
Compound (SMILES): C[C@@]12C(=O)N(CC3CC3)CC(=O)N1[C@H](/C=C/c1ccccc1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12
InChIKey: JMOZWPIBKUYXAP-GEUIDRFISA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 469.54, ALogP 2.73, HBA 4, HBD 0, PSA 78, QED 0.63
Compound (SMILES): Cc1ccccc1OCc1nc2ccccc2n1Cc1ccccc1Cl
InChIKey: SZLLGPFOCINXNN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.86, ALogP 5.63, HBA 3, HBD 0, PSA 27.05, QED 0.46
Compound (SMILES): COc1ccc(C)cc1NC(=O)C1COc2ccccc2C1
InChIKey: USFFNYRZVMJPNV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 297.35, ALogP 3.19, HBA 3, HBD 1, PSA 47.56, QED 0.95
Compound (SMILES): COc1cccc(N2CCN(S(=O)(=O)c3cc(-c4cc(C)no4)ccc3C)CC2)c1
InChIKey: BIJMAUSXZLIXNT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 427.53, ALogP 3.48, HBA 6, HBD 0, PSA 75.88, QED 0.62
Compound (SMILES): COc1ccc(CNc2ccccc2C(=O)NCc2ccccc2)cc1COc1ccc(NC(C)=O)cc1
InChIKey: GFSOTNLNRSHOHS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 509.61, ALogP 5.77, HBA 5, HBD 3, PSA 88.69, QED 0.24
Compound (SMILES): CCc1cc(=O)oc2c(C)c(OCC(=O)N3CCC(C(=O)O)CC3)ccc12
InChIKey: MEWZCHGHCUWIQK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373.41, ALogP 2.37, HBA 5, HBD 1, PSA 97.05, QED 0.81
Compound (SMILES): CCOc1ccc(N(CC)S(=O)(=O)N2CCCC(C(=O)NCc3ccccc3OCC)C2)cc1
InChIKey: PMZRGFLMUWURIY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 489.64, ALogP 3.58, HBA 5, HBD 1, PSA 88.18, QED 0.52
Compound (SMILES): Cc1ccc2c(Br)cc(Br)c(O)c2n1
InChIKey: BNACJQWJZKPAPV-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 316.98, ALogP 3.77, HBA 2, HBD 1, PSA 33.12, QED 0.8
Compound (SMILES): Cc1ccc(SCC(=O)Nc2ccc3oc(-c4ccccc4F)nc3c2)cc1
InChIKey: NTPSKXYBQYWGBM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 392.46, ALogP 5.67, HBA 4, HBD 1, PSA 55.13, QED 0.44
Compound (SMILES): Cc1ccc(SC[C@H](C)CN2CC[C@H](C(C)(C)C)CCC2=O)cc1
InChIKey: HGXXVFYEBLIIOT-QZTJIDSGSA-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 347.57, ALogP 5.4, HBA 2, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): CC1CCC(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)CC1
InChIKey: FCWMKZPEHIZUON-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 353.49, ALogP 2.5, HBA 3, HBD 2, PSA 82.27, QED 0.87
Compound (SMILES): COc1ccc(/C=C(\C#N)c2nc(-c3cc4c(ccc5ccccc54)oc3=O)cs2)cc1O
InChIKey: LTSICFNRYAYYSH-LICLKQGHSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 452.49, ALogP 5.85, HBA 7, HBD 1, PSA 96.35, QED 0.21
Compound (SMILES): Oc1ccc(COc2ccccc2Cl)c2cccnc12
InChIKey: BVQJBPNWCBGNPN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.73, ALogP 4.17, HBA 3, HBD 1, PSA 42.35, QED 0.79
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C)C(c2ccccn2)n2nc(SCc3ccccc3F)nc2N1
InChIKey: WKHORTOBRSLVIA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 486.58, ALogP 5.34, HBA 7, HBD 2, PSA 84.73, QED 0.36
Compound (SMILES): COc1ccc(C2c3c(n(C)c4ccccc34)C(=O)N2CC(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: MRBUKUAACZXKMX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 467.57, ALogP 5.3, HBA 4, HBD 1, PSA 63.57, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)-c1c(O)c(OC)cc3c1[C@@H](C2)N(C)CC3
InChIKey: SAERKXUSZPTMCQ-CQSZACIVSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.41, ALogP 3.17, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): COc1ccc(CNC(=O)c2c(O)nc3c(C)cccn3c2=O)cc1
InChIKey: WFTQTWKKMCBCIA-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 339.35, ALogP 1.65, HBA 6, HBD 2, PSA 92.93, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1
InChIKey: NWLFMDMEERWVSE-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 415.88, ALogP 5.9, HBA 4, HBD 0, PSA 56.26, QED 0.3
Compound (SMILES): COCCN(Cc1ccc(C)c(Br)c1)S(=O)(=O)c1ccc2[nH]c(=O)ccc2c1
InChIKey: ODAPZTHYVOHAQB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 465.37, ALogP 3.44, HBA 4, HBD 1, PSA 79.47, QED 0.58
Compound (SMILES): CC(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIKey: NNFLDMKXJVUQQX-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 267.3, ALogP 4.03, HBA 2, HBD 0, PSA 22, QED 0.66
Compound (SMILES): CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(OC)c(Cl)c1
InChIKey: IMPCJHDDDAGSIP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 465.98, ALogP 5.36, HBA 6, HBD 1, PSA 81.7, QED 0.47
Compound (SMILES): COc1ccc(-c2nc(SCC(=O)NC3CCCC3)c(-c3ccc(F)cc3)[nH]2)cc1
InChIKey: KQCUPRCEXCPBCF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 425.53, ALogP 5.04, HBA 4, HBD 2, PSA 67.01, QED 0.52
Compound (SMILES): O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1-c1c(C2Oc3cc(O)cc(O)c3CC2OC(=O)c2cc(O)c(O)c(O)c2)cc(O)c(O)c1O)c1cc(O)c(O)c(O)c1
InChIKey: YUULFXAQUWEYNP-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 914.73, ALogP 4.45, HBA 22, HBD 16, PSA 394.74, QED 0.08
Compound (SMILES): Cc1ccc2c(c1)CCCN2CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: HHIOIWVVWORPEM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 413.54, ALogP 3.17, HBA 4, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): COc1cccc(CC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c1
InChIKey: GJHKGHSGUSVYTJ-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 393.44, ALogP 3.22, HBA 6, HBD 1, PSA 82.45, QED 0.62
Compound (SMILES): CC(OC(=O)CNC(=O)COc1ccccc1)C(=O)N(C)Cc1ccccc1
InChIKey: ZALDLCZBWKQHJR-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 384.43, ALogP 1.77, HBA 5, HBD 1, PSA 84.94, QED 0.67
Compound (SMILES): CCc1cc(=O)oc2c3c(cc(OCC(=O)NCc4cccnc4)c12)OC(C)(C)CC3
InChIKey: PNNCHGGNVYMJRW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 422.48, ALogP 3.55, HBA 6, HBD 1, PSA 90.66, QED 0.61
Compound (SMILES): COc1cccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)OCc4ccco4)cc32)c1
InChIKey: OIMCMYAKOIBMIW-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 471.53, ALogP 5.96, HBA 6, HBD 0, PSA 68.98, QED 0.32
Compound (SMILES): NCCC[C@@H](CC(=O)N[C@@H]1CCNC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1ccccc1)NC(=O)C[C@H](CO)NC(=O)[C@@H]1CCCC[C@H]1N
InChIKey: CTSBHTHMBSHLLR-WWSYDQNHSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 802.97, ALogP -0.98, HBA 11, HBD 11, PSA 304.4, QED 0.06
Compound (SMILES): COc1cccc(NC(=O)CN(C2=NC3CS(=O)(=O)CC3S2)c2cccc(C)c2)c1
InChIKey: CSVSJVBJCLUMOY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 445.57, ALogP 2.72, HBA 7, HBD 1, PSA 88.07, QED 0.76
Compound (SMILES): COc1cc2cc(CCOC(=O)c3ccc(C(F)(F)F)cc3)oc(=O)c2cc1OC
InChIKey: BLLOCSRMGQNREI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 422.36, ALogP 4.23, HBA 6, HBD 0, PSA 74.97, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3n(n2)C(c2ccccc2)C=C(c2ccc(Cl)cc2)N3)cc1
InChIKey: PYTGJFVFVYKJMA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 521, ALogP 4.75, HBA 7, HBD 3, PSA 118.01, QED 0.34
Compound (SMILES): COc1ccc(Cl)cc1N(C)C(=O)Cc1noc2ccc(C)cc12
InChIKey: LCNVIZRTQJYHGK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.8, ALogP 4, HBA 4, HBD 0, PSA 55.57, QED 0.72
Compound (SMILES): N#CCCn1c(=O)c(CCc2ccccc2)nc2cnc(Nc3ccccc3)nc21
InChIKey: DLGRPMQNRNRADJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 396.45, ALogP 3.63, HBA 7, HBD 1, PSA 96.49, QED 0.51
Compound (SMILES): COC(=O)c1ccc(NC(=O)Cc2coc3cc(C)ccc23)cc1
InChIKey: JURGZTFRFJAUGS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.35, ALogP 3.71, HBA 4, HBD 1, PSA 68.54, QED 0.74
Compound (SMILES): O=C(c1ccc(Cl)cc1Cl)n1nnc2ccccc21
InChIKey: UVNLAUGZMOPBPR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.12, ALogP 3.43, HBA 4, HBD 0, PSA 47.78, QED 0.69
Compound (SMILES): CCOC(=O)Cn1c(=O)n(CC2CCCO2)c2nc(-c3ccccc3Cl)nc(C(N)=O)c21
InChIKey: HKMHRNNZRRBZCH-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 459.89, ALogP 1.75, HBA 9, HBD 1, PSA 131.33, QED 0.53
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIKey: VQAYFKKCNSOZKM-SYKDKJQZSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 281.27, ALogP -1.52, HBA 9, HBD 4, PSA 125.55, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cncnc2NCc2cccnc2)c1
InChIKey: XBJHTHCTQXFDRM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 355.42, ALogP 2.52, HBA 6, HBD 2, PSA 96.87, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)N=C(c2ccc(F)cc2)CS4)c1C
InChIKey: PHPAMTDCHDBWLR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 478.57, ALogP 5.13, HBA 7, HBD 1, PSA 76.35, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)CN(C)CC(=O)NCC2CCCCC2)cc1
InChIKey: WZJZBXSWTWPDJM-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 347.46, ALogP 2.26, HBA 4, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21
InChIKey: SLQHQVFFRBRAIJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 342.46, ALogP 4.49, HBA 3, HBD 1, PSA 58.53, QED 0.89
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)CC(=O)OC(C)C)c2C#N)cc1
InChIKey: PGQGSBOZHNECOL-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 460.56, ALogP 5.3, HBA 7, HBD 0, PSA 89.28, QED 0.24
Compound (SMILES): CCOc1cccc(CC(=O)NCc2ccc3c(c2)CCN3C(C)=O)c1OCC
InChIKey: GMEDAUAKUMOZIC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 396.49, ALogP 3.25, HBA 4, HBD 1, PSA 67.87, QED 0.74
Compound (SMILES): COc1cc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3oc4ccccc4c32)cc(OC)c1
InChIKey: DWBQCZHZDJGOII-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 485.5, ALogP 3.61, HBA 8, HBD 1, PSA 104.7, QED 0.38
Compound (SMILES): NP(=O)(OCCCc1ccccc1)Oc1ccc(Cl)cc1
InChIKey: BQWSSVDFXIXEPN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.73, ALogP 4.44, HBA 3, HBD 1, PSA 61.55, QED 0.6
Compound (SMILES): COc1ccc(CCNC(=O)CCCCn2c(=O)c3ccccc3n(Cc3ccccc3C)c2=O)cc1OC
InChIKey: TYDBTAKFZZISTH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 529.64, ALogP 4.07, HBA 7, HBD 1, PSA 91.56, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCOc1ccc(C)cc1
InChIKey: DRSBZTFENNPKBG-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 446.57, ALogP 3.38, HBA 5, HBD 1, PSA 84.94, QED 0.63
Compound (SMILES): Cc1cccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)c3ccccc23)c1
InChIKey: XEMVDXWAWLKIKA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 472.61, ALogP 5.83, HBA 5, HBD 1, PSA 75.19, QED 0.4
Compound (SMILES): COc1ccc(-c2sc3ccc(N4CCOCC4)cc3c2-c2ccc(OC)c(F)c2)cc1
InChIKey: VZRGYXPRIZWMKF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 449.55, ALogP 6.23, HBA 5, HBD 0, PSA 30.93, QED 0.36
Compound (SMILES): CCCCN(C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIKey: SRBWLZUPZUQFLZ-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 541.67, ALogP 3.5, HBA 7, HBD 2, PSA 138.57, QED 0.38
Compound (SMILES): COc1ccc(CNC(=O)Cc2c(C)c3c(cc(C)c4c(C)coc43)oc2=O)cc1OC
InChIKey: RPVSYEKCZJJXQT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 435.48, ALogP 4.34, HBA 6, HBD 1, PSA 90.91, QED 0.45
Compound (SMILES): COc1cccc(CN2CCC(Oc3ccc(C(=O)NCc4ccccn4)cc3)CC2)c1O
InChIKey: FVDCLGZDXWDIKB-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 447.54, ALogP 3.77, HBA 6, HBD 2, PSA 83.92, QED 0.55
Compound (SMILES): O=C(CSc1ccccc1F)Nc1ccc(N2CCOCC2)cc1
InChIKey: YKDJWBYQDRPHLO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 346.43, ALogP 3.39, HBA 4, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): O=C(c1cnccn1)N1CCC2(CCCN(c3ncccn3)C2)CC1
InChIKey: LBTZIYOHPGXTPG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.42, ALogP 1.79, HBA 6, HBD 0, PSA 75.11, QED 0.83
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)c(=O)n2C
InChIKey: JCYRUBLVMCNFIR-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 408.46, ALogP 2.1, HBA 7, HBD 1, PSA 85.57, QED 0.67
Compound (SMILES): CCC(Sc1nc2ccccc2c(=O)n1CCc1ccc(OC)c(OC)c1)C(=O)N(CC)CC
InChIKey: LKDHZFHRPSAPBY-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 483.63, ALogP 4.4, HBA 7, HBD 0, PSA 73.66, QED 0.3
Compound (SMILES): Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)NCc4ccccc4)c(C)c32)c1C
InChIKey: VNNAVWZJNJJULS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 389.45, ALogP 4.63, HBA 4, HBD 1, PSA 72.45, QED 0.52
Compound (SMILES): C=CCOc1ccc(/C=C/C(=O)OCC(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1
InChIKey: GWXHMETUHXATPV-JLHYYAGUSA-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 442.9, ALogP 3.56, HBA 5, HBD 1, PSA 84.94, QED 0.35
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C2CCCN(c3ccc(Sc4ccc(C)cc4)nn3)C2)cc1
InChIKey: JUJJCHHUTMAGJK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 476.6, ALogP 4.97, HBA 7, HBD 1, PSA 84.42, QED 0.48
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1cc2ccc3cccnc3c2[nH]1
InChIKey: SOVODJPBSQASPT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.4, ALogP 4.38, HBA 2, HBD 1, PSA 48.99, QED 0.6
Compound (SMILES): O=C(NC(=O)c1ccccc1Cl)Nc1ccc(OC(F)(F)F)cc1
InChIKey: XAIPTRIXGHTTNT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 358.7, ALogP 4.2, HBA 3, HBD 2, PSA 67.43, QED 0.86
Compound (SMILES): COc1ccccc1C(=O)NC(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1
InChIKey: FLUZJHHWPPCAIJ-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 419.46, ALogP 1.67, HBA 7, HBD 1, PSA 115.84, QED 0.65
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-c2ccc(Cl)cc2)on1
InChIKey: YGZJSNOICHATQD-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 366.73, ALogP 5.27, HBA 3, HBD 1, PSA 55.13, QED 0.69
Compound (SMILES): CCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCCC3
InChIKey: XUEUPWXQYJFJGU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.54, ALogP 5.14, HBA 5, HBD 0, PSA 34.89, QED 0.47
Compound (SMILES): COc1ccc(Br)c2c1-c1nc(NC(=O)c3ccccc3SC)sc1C2
InChIKey: WZMJDWPSDMYYLE-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 447.38, ALogP 5.46, HBA 5, HBD 1, PSA 51.22, QED 0.42
Compound (SMILES): Cc1cc(Nc2cc(F)ccc2C)nc(-n2nc(C)cc2C)n1
InChIKey: XHRJTZIBKUXQID-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 311.36, ALogP 3.78, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2cc(OC)cc(OC)c2)cc1
InChIKey: AROOQDCSBBDXKM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 449.55, ALogP 5.08, HBA 6, HBD 0, PSA 49.39, QED 0.41
Compound (SMILES): CCCn1c(C(C)Nc2nc(-c3cc(Cl)c(N)c(Cl)c3)cs2)nc2cc(Cl)c(N3CCCCC3)cc21
InChIKey: RZWDARVKEGCCGV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 563.99, ALogP 8.28, HBA 7, HBD 2, PSA 72, QED 0.22
Compound (SMILES): COCCNC(=O)CCCn1c(SCC(=O)c2ccc(Br)cc2)nc2c(sc3ccccc32)c1=O
InChIKey: FCEMCYFHLJYUOF-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 574.52, ALogP 4.89, HBA 8, HBD 1, PSA 90.29, QED 0.12