lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccccc1Br)N(Cc1ccccc1F)C1CCS(=O)(=O)C1
InChIKey: CJNGIZLADTVIMT-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 426.31, ALogP 3.42, HBA 3, HBD 0, PSA 54.45, QED 0.75
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(C(C)(C)C)c1
InChIKey: WECBXFPJZMJERQ-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 454.55, ALogP 3.9, HBA 6, HBD 2, PSA 110.28, QED 0.56
Compound (SMILES): CCCc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3C2c2ccc(C(=O)OC)cc2)s1
InChIKey: UYHIGLFDZOSEGN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 479.49, ALogP 4.27, HBA 8, HBD 0, PSA 102.6, QED 0.39
Compound (SMILES): COc1cccc2sc(N(Cc3cccnc3)C(=O)c3ccco3)nc12
InChIKey: CMROLKTYLGDYRK-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 365.41, ALogP 4.14, HBA 6, HBD 0, PSA 68.46, QED 0.53
Compound (SMILES): CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4=CCC3(C)C1C2C
InChIKey: QCVKYDNFSXDPSW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.63, ALogP 5.71, HBA 3, HBD 1, PSA 38.69, QED 0.52
Compound (SMILES): COc1cccc(C(=O)NCc2cn3ccccc3n2)c1
InChIKey: HLUNKRDRHHMRAA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 281.31, ALogP 2.27, HBA 4, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2cc(=O)c3cc(C)cc(C)c3o2)c1
InChIKey: RQYBLOAVXKCXGR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 321.38, ALogP 4.28, HBA 3, HBD 1, PSA 59.31, QED 0.77
Compound (SMILES): CC(=O)c1cccc(NC(=O)C(C)OC(=O)/C=C/c2cccs2)c1
InChIKey: DTIDQQCSEYUFPP-CMDGGOBGSA-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 343.4, ALogP 3.53, HBA 5, HBD 1, PSA 72.47, QED 0.49
Compound (SMILES): CCOc1ccc(CC(=O)Nc2ccc3nc(N4CCCCC4)cc(C)c3c2)cc1OCC
InChIKey: PENUPTSDTFCUIG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.58, ALogP 5.51, HBA 5, HBD 1, PSA 63.69, QED 0.49
Compound (SMILES): CCc1ccc(NC(=O)C(NS(=O)(=O)c2cccs2)C(C)C)cc1
InChIKey: VMBAIGXOLYFBJM-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 366.51, ALogP 3.25, HBA 4, HBD 2, PSA 75.27, QED 0.79
Compound (SMILES): COc1ccc(CNC(=O)Cn2c(=O)nc(-c3ccccc3)c3ccccc32)cc1OC
InChIKey: VVSDPKZYPQUMLB-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 429.48, ALogP 3.4, HBA 6, HBD 1, PSA 82.45, QED 0.49
Compound (SMILES): O=C(c1csnn1)N1CCC[C@@]2(CCN(c3cccc(-c4ccccc4)c3)C2)C1
InChIKey: LBBUYIOGTLDSEP-QHCPKHFHSA-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 404.54, ALogP 4.34, HBA 5, HBD 0, PSA 49.33, QED 0.65
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3cccnc3)nc2NCc2ccccc2)cc1OC
InChIKey: FBKITJUUISLMTI-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 415.45, ALogP 3.66, HBA 8, HBD 1, PSA 91.16, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])s1
InChIKey: GAXLLTGQLIGRRV-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 485.5, ALogP 1.48, HBA 10, HBD 1, PSA 154.38, QED 0.33
Compound (SMILES): COc1ccc2c(c1)CC(NC(=O)Nc1ccc(NC(C)=O)cc1)CO2
InChIKey: NOVLJTNVCNQLPH-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 355.39, ALogP 2.78, HBA 4, HBD 3, PSA 88.69, QED 0.79
Compound (SMILES): Cc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C)C3=O)n1
InChIKey: YSYPOVJHLUAAMQ-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.4, ALogP 3.75, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): Cc1ccc(-n2ncc(C(=O)NCCCN3CCc4ccccc4C3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1C
InChIKey: BXFWXAHHGFPRIK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 571.77, ALogP 5.78, HBA 6, HBD 1, PSA 79.7, QED 0.36
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc2nc(SCCOc3ccccc3)sc2c1
InChIKey: ZXRZIUXHHJTUOT-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 450.59, ALogP 5.79, HBA 6, HBD 1, PSA 60.45, QED 0.26
Compound (SMILES): COc1cccc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(N3CCCCCC3)o2)c1
InChIKey: OJQNTRNUFBYFTQ-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 426.54, ALogP 4.87, HBA 6, HBD 0, PSA 72.64, QED 0.58
Compound (SMILES): NC(=O)c1ccccc1NC(=O)C1CCCN(c2ncnc3onc(-c4ccc(F)cc4)c23)C1
InChIKey: RKEBMFQOSYCLQU-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 460.47, ALogP 3.38, HBA 7, HBD 2, PSA 127.24, QED 0.47
Compound (SMILES): Cc1ccc(-c2csc(NS(=O)(=O)c3cccc(F)c3)n2)o1
InChIKey: MVHDMAJMMWODRJ-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 338.39, ALogP 3.65, HBA 5, HBD 1, PSA 72.2, QED 0.79
Compound (SMILES): CCN(Cc1ccccc1)C(=O)Cn1cc(S(=O)(=O)Cc2cccc(Cl)c2)c2ccccc21
InChIKey: BUAHYAPTWPUMGH-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 481.02, ALogP 5.32, HBA 4, HBD 0, PSA 59.38, QED 0.34
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)c2cnn(-c3ccc(C)cc3C)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIKey: RPTILPGTFCTOIA-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 562.71, ALogP 5.59, HBA 7, HBD 1, PSA 94.92, QED 0.38
Compound (SMILES): Cc1ccc(Cl)cc1N(C)C(=O)c1cnc(N2CCOCC2)c2ccccc12
InChIKey: GWMLAAHNKMFQIG-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 395.89, ALogP 4.31, HBA 4, HBD 0, PSA 45.67, QED 0.66
Compound (SMILES): C[C@@H](C(=O)NC1CCCCC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O
InChIKey: CJLYTLDVDQOMLK-PSLXWICFSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 408.5, ALogP 3.04, HBA 3, HBD 2, PSA 85.51, QED 0.77
Compound (SMILES): c1ccc(NC2=NCCN2CCCC2CCCC2)cc1
InChIKey: SCQGPYGNCLYWCQ-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 271.41, ALogP 3.74, HBA 3, HBD 1, PSA 27.63, QED 0.88
Compound (SMILES): CSc1cccc(NC(=O)Nc2ccccc2OCc2cc(=O)n3cc(C)ccc3n2)c1
InChIKey: HMFCYSIOIMTAPZ-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 446.53, ALogP 4.95, HBA 6, HBD 2, PSA 84.73, QED 0.41
Compound (SMILES): Fc1ccc([C@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: AHOUBRCZNHFOSL-WMLDXEAASA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.37, ALogP 3.33, HBA 4, HBD 1, PSA 39.72, QED 0.93
Compound (SMILES): COc1ccc(-c2cc(=O)oc3c4c(ccc23)OCN(Cc2ccccc2)C4)cc1
InChIKey: GNAHIWSQNBTPIE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.45, ALogP 4.82, HBA 5, HBD 0, PSA 51.91, QED 0.46
Compound (SMILES): CC(C)NC(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2
InChIKey: VMZBOPGHZHPAMQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 341.44, ALogP 3.96, HBA 3, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): CCOc1ccc(N2CC(NC(=O)C3CC3)CC2=O)cc1
InChIKey: VXUPSQFRPLYKIG-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 288.35, ALogP 1.72, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)NCC(c2ccc(N(C)C)cc2)N2CCOCC2)c1
InChIKey: KSNYXTQAKAAMIW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.58, ALogP 2.72, HBA 5, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): Cc1cccn2c(=O)c(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c(O)nc12
InChIKey: QJMFDCIZUKYHDK-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 402.43, ALogP 0.33, HBA 7, HBD 3, PSA 143.86, QED 0.56
Compound (SMILES): O=C1CCN(Cc2ccc(Br)cc2)CCN1CCO
InChIKey: OTLYMTAKNKDJQR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 327.22, ALogP 1.48, HBA 3, HBD 1, PSA 43.78, QED 0.91
Compound (SMILES): CCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4cccs4)cc3)nc2s1
InChIKey: IZFOUXBELNVGQK-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 440.51, ALogP 3.38, HBA 9, HBD 1, PSA 102.66, QED 0.46
Compound (SMILES): CC(=O)OC1C(=O)[C@]2(C)C(O)CC3OC[C@]3(OC(C)=O)C2[C@@H](OC(=O)c2ccccc2)[C@]2(O)CC(O)C(C)=C1C2(C)C
InChIKey: OVMSOCFBDVBLFW-UJIDCNFOSA-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 586.63, ALogP 1.65, HBA 11, HBD 3, PSA 165.89, QED 0.27
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(C(=O)OCc2nc(N)nc(Nc3ccccc3)n2)CC1
InChIKey: UKNFCTVRHGSPQP-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 446.51, ALogP 3.1, HBA 8, HBD 2, PSA 123.33, QED 0.55
Compound (SMILES): Cc1ccc(CC(=O)N(Cc2nc(-c3ccc(C)cc3)no2)C(C)C)cc1
InChIKey: PTUIPKKQZGILOA-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 363.46, ALogP 4.33, HBA 4, HBD 0, PSA 59.23, QED 0.65
Compound (SMILES): COc1ccc(CCNC(=O)c2cnn3c(O)c(Cc4ccccc4Cl)c(C)nc23)cc1OC
InChIKey: HSDKLYIPSXAEDB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 480.95, ALogP 3.98, HBA 7, HBD 2, PSA 97.98, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)c2ncc[nH]2)cc1
InChIKey: MWFUQWJSIBEMPW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 186.21, ALogP 1.95, HBA 2, HBD 1, PSA 45.75, QED 0.73
Compound (SMILES): Cc1ccc(C(CC(=O)O)NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIKey: PQQVLBCNUNWBLE-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 416.5, ALogP 2.73, HBA 4, HBD 2, PSA 103.78, QED 0.72
Compound (SMILES): CCc1ccc(-n2c(=O)c3c4c(sc3n(Cc3ccccc3C#N)c2=O)CCCC4)cc1
InChIKey: RBRCSRMDSBADJI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 441.56, ALogP 4.58, HBA 6, HBD 0, PSA 67.79, QED 0.47
Compound (SMILES): CN(C)c1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CCC(=O)NCc4cccs4)C(=O)N23)cc1
InChIKey: PPLNYYJKANXZDP-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 560.71, ALogP 4.24, HBA 8, HBD 2, PSA 106.47, QED 0.41
Compound (SMILES): COc1ccc(-c2noc3c2-c2nc(-c4ccccc4F)sc2CC3)cc1
InChIKey: IPGLESIGMDOHBQ-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 378.43, ALogP 5.38, HBA 5, HBD 0, PSA 48.15, QED 0.48
Compound (SMILES): COc1cc(OC)c(NS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1Cl
InChIKey: UXOORGKSIISABG-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 412.85, ALogP 2.8, HBA 6, HBD 2, PSA 102.96, QED 0.78
Compound (SMILES): COc1cc(CCC(=O)NCc2ccc3c(c2)CCN3C(=O)c2cccc(C)c2)cc(OC)c1OC
InChIKey: GDPKSVFACUBESX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 488.58, ALogP 4.47, HBA 5, HBD 1, PSA 77.1, QED 0.48
Compound (SMILES): O=C(Cn1ccn(-c2ccc(F)c(F)c2)c(=O)c1=O)Nc1ccccc1F
InChIKey: OLBFNRIKWRMRPC-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 375.31, ALogP 2.06, HBA 5, HBD 1, PSA 73.1, QED 0.71
Compound (SMILES): O=C(Cn1c(=O)c(C(F)(F)F)nc2ccccc21)Nc1cccc(Br)c1
InChIKey: WBGDYCMCXWLOAI-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.19, ALogP 3.82, HBA 4, HBD 1, PSA 63.99, QED 0.69
Compound (SMILES): CCOc1ccccc1NS(=O)(=O)c1ccc2[nH]c3c(c2c1)CCCCC3
InChIKey: AOMPYXHVUUDQCJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.5, ALogP 4.64, HBA 3, HBD 2, PSA 71.19, QED 0.63
Compound (SMILES): COC(=O)c1c(NC(=O)COc2ccc(C)cc2Br)sc2c1CCCC2
InChIKey: FFAMERWEHBHALE-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 = 100 nM (pChEMBL 7)
Descriptors: MW 438.34, ALogP 4.5, HBA 5, HBD 1, PSA 64.63, QED 0.7
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=[N+]([O-])c1ccc(CN2CCOCCOCCN(Cc3ccc([N+](=O)[O-])cc3)CCOCC2)cc1
InChIKey: BUHSVDMBGBEVKV-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: PUBCHEM_BIOASSAY: High throughput discovery of novel modulators of ROMK K+ channel activity: Analog Library Testing. (Class of assay: confirmatory) 
Measurement: IC50 = 272.6 nM (pChEMBL 6.559999942779541)
Descriptors: MW 488.54, ALogP 2.87, HBA 9, HBD 0, PSA 120.45, QED 0.45
Compound (SMILES): NC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)sc2c1CCC2
InChIKey: FEZMVGZASJYVIP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 448.57, ALogP 1.28, HBA 6, HBD 2, PSA 112.81, QED 0.69
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC2CCC(C)CC2)cc1
InChIKey: QQXAYUKINSBQEX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 389.5, ALogP 4.86, HBA 4, HBD 1, PSA 56.15, QED 0.68
Compound (SMILES): COc1cc(C2c3[nH]c4ccccc4c3CC3C(=O)N4C(Cc5c([nH]c6ccccc56)C4c4cc(OC)c(OC)c(OC)c4)C(=O)N32)cc(OC)c1OC
InChIKey: OOPKIUNZALUBEF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 728.8, ALogP 6.1, HBA 8, HBD 2, PSA 127.58, QED 0.19
Compound (SMILES): COc1ccc(NC(=O)c2ccc3snnc3c2)cc1OC
InChIKey: NLFVRGIGMOOZOC-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 315.35, ALogP 2.96, HBA 6, HBD 1, PSA 73.34, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)cc1Cl
InChIKey: UGKFWLGPSPYBGG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 443.96, ALogP 4.24, HBA 4, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): CCCC1=Nc2cc(C(=O)NCCCN(CC)CC)ccc2Sc2ccccc21
InChIKey: HXUNRLYGWQEZJF-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 409.6, ALogP 5.53, HBA 4, HBD 1, PSA 44.7, QED 0.55
Compound (SMILES): C=CC[C@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12
InChIKey: ZSJXMDKBNBDTHX-HNRHMXCFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 659.82, ALogP 4.96, HBA 7, HBD 4, PSA 146.82, QED 0.11
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)sc1CCNC(=O)c1ccc(OC(C)C)cc1
InChIKey: OMSJBCPZRLWDLC-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 398.5, ALogP 5.02, HBA 4, HBD 1, PSA 51.22, QED 0.61
Compound (SMILES): Cc1nn(-c2ccc(N3CCCC3)nn2)c(C)c1CCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: VRMXCWOVMXXJOZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 459.6, ALogP 3.16, HBA 7, HBD 0, PSA 70.39, QED 0.56
Compound (SMILES): CC(=O)N1CCN(c2ccc(NCc3ccc(Br)o3)cc2)CC1
InChIKey: GSCZKMPUXKZISH-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 378.27, ALogP 3.32, HBA 4, HBD 1, PSA 48.72, QED 0.89
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)c3nnc(Cc4ccc(F)cc4)o3)CC2)cc1
InChIKey: UKFXAFPENWWJHO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 453.52, ALogP 2.75, HBA 7, HBD 1, PSA 83.73, QED 0.5
Compound (SMILES): COc1cccc(NC(=O)COC(=O)CCn2c(C)csc2=O)c1
InChIKey: KNQFTVWCDVXGGM-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 350.4, ALogP 1.8, HBA 7, HBD 1, PSA 86.63, QED 0.77
Compound (SMILES): CCc1ccc2c(c1)N=C(c1ccc(OC)cc1)N=C(c1ccncc1)N2
InChIKey: PCZZHEYPNRLSPK-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 356.43, ALogP 4.6, HBA 5, HBD 1, PSA 58.87, QED 0.74
Compound (SMILES): COCCCN(C(=O)CCOc1ccc(C(C)(C)C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: QZQGVKRTXOIMOR-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 508.62, ALogP 3.3, HBA 7, HBD 2, PSA 119.65, QED 0.38
Compound (SMILES): CCCCOc1ccc(C(=O)NCCS(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1
InChIKey: WVJIVJDKQJPOIL-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 475.61, ALogP 2.76, HBA 6, HBD 1, PSA 88.18, QED 0.5
Compound (SMILES): CC(C)(C)SC(=O)CC1NS(=O)(=O)OC2CCCCC12
InChIKey: ZIXMSXABTQBSQX-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 321.46, ALogP 2.23, HBA 5, HBD 1, PSA 72.47, QED 0.84
Compound (SMILES): CCc1ccc(CNC(=O)C2CCCN(c3nn4cc(-c5ccc(F)cc5)nc4s3)C2)cc1
InChIKey: RHCSYDWLFNAWNN-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 463.58, ALogP 4.69, HBA 6, HBD 1, PSA 62.53, QED 0.45
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)NCCc2ccc(OC)c(OC)c2)c1
InChIKey: GDFMKFKMSOOVML-RRPNLBNLSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 507.54, ALogP 4.37, HBA 8, HBD 1, PSA 101.55, QED 0.46
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2c(C(=O)N3CCC(C)CC3)c(C)n(C)c2C)cc1Cl
InChIKey: VCPRLUIKDIEVLX-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 437.99, ALogP 4.28, HBA 4, HBD 1, PSA 71.41, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)c2nc(S(C)(=O)=O)ncc2N(Cc2cccc(F)c2)Cc2ccco2)cc1C
InChIKey: UVPFPTLFEDMDBD-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 508.58, ALogP 4.69, HBA 7, HBD 1, PSA 105.4, QED 0.34
Compound (SMILES): CC(C)Cn1c(=O)c2ccccc2n2c(CCC(=O)Nc3ccc(F)c(F)c3)nnc12
InChIKey: OQUGUGSYLCDCFB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.44, ALogP 3.55, HBA 6, HBD 1, PSA 81.29, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)CN(C)C(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: FKNFRQHGAYACIC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.4, ALogP 1.25, HBA 6, HBD 2, PSA 106.2, QED 0.73
Compound (SMILES): Cc1ccc(Cc2nc3ccccc3nc2SCC(=O)NCCc2ccccc2)cc1
InChIKey: LRMUKVINLMABEV-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.57, ALogP 4.98, HBA 4, HBD 1, PSA 54.88, QED 0.4
Compound (SMILES): CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)COc2cccc(OC)c2)cc1
InChIKey: LDUWBFZHPXCKCU-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 460.49, ALogP 5.11, HBA 6, HBD 2, PSA 99.03, QED 0.36
Compound (SMILES): CC(=O)OCCN(CCCn1c(-c2ccncc2)nc2ccccc21)c1nc(-c2ccc(C)cc2)cs1
InChIKey: KATAGHSRPADIBY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 511.65, ALogP 5.99, HBA 8, HBD 0, PSA 73.14, QED 0.21
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: HMJRLOBQKHCCCF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 480.5, ALogP 2.28, HBA 8, HBD 0, PSA 93.97, QED 0.48
Compound (SMILES): CC1CC(C)CN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)C1
InChIKey: GPUGLSFDMHZDNH-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 348.47, ALogP 2.19, HBA 3, HBD 0, PSA 57.69, QED 0.82