lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCNC(=O)c1ccccc1Cl)NCc1ccco1
InChIKey: ZCKIACZSWWZRPZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 306.75, ALogP 2.37, HBA 3, HBD 2, PSA 71.34, QED 0.86
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIKey: ZHKCBJBORAYSKM-FQEVSTJZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 462.55, ALogP 3.36, HBA 5, HBD 2, PSA 104.39, QED 0.5
Compound (SMILES): COc1ccccc1CN1CCN(C2CCN(C(=O)NC(C)C)CC2)C(=O)C1=O
InChIKey: PHMYHXXAWVLIRZ-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 402.5, ALogP 1.45, HBA 4, HBD 1, PSA 82.19, QED 0.76
Compound (SMILES): CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(OC)c(Cl)c1
InChIKey: PAMIYFJKZNRYDE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 425.92, ALogP 4.54, HBA 6, HBD 1, PSA 81.7, QED 0.59
Compound (SMILES): CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)C1=O
InChIKey: JPTCHOIHHPQXDM-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 469.97, ALogP 2.89, HBA 5, HBD 2, PSA 84.99, QED 0.64
Compound (SMILES): O=C(CSc1nnc(C2CC2)n1-c1ccccc1)N1CCNC1=O
InChIKey: MMKKGLSZFAMCLK-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 343.41, ALogP 1.79, HBA 6, HBD 1, PSA 80.12, QED 0.84
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NC2=NCCC2)c1
InChIKey: PFTRWHWECUBZGP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 303.73, ALogP 1.72, HBA 5, HBD 1, PSA 101.67, QED 0.68
Compound (SMILES): C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N3CCN(c4ccccc4)CC3)cc2C1=O
InChIKey: WRRWBHBZWPOMRF-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 433.46, ALogP 1.97, HBA 6, HBD 0, PSA 87.23, QED 0.39
Compound (SMILES): COc1ccc(N2CC(NC(=O)C(c3ccccc3)c3ccccc3)CC2=O)cc1
InChIKey: RKUWXVGZCUTZNL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 400.48, ALogP 3.75, HBA 3, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): C=Cc1ccc(Cn2c(C(=O)O)c(CNCCc3ccccc3)c3ccc(C)cc32)cc1
InChIKey: YQRIMCPIAJCSLL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.54, ALogP 5.67, HBA 3, HBD 2, PSA 54.26, QED 0.34
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1
InChIKey: YXIWOQHTXQVXSP-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 420.47, ALogP 3.25, HBA 7, HBD 1, PSA 85.81, QED 0.66
Compound (SMILES): Cn1c(=O)c2c(nc(SCC(=O)Nc3ccc(F)c(F)c3)n2Cc2ccccc2F)n(C)c1=O
InChIKey: ZOYCSVGGRWJFHW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 489.48, ALogP 2.63, HBA 8, HBD 1, PSA 90.92, QED 0.42
Compound (SMILES): O=C(Cc1ccccc1)Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCCC2
InChIKey: RTPYAYZJNPZZRF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 424.95, ALogP 5.71, HBA 3, HBD 2, PSA 58.2, QED 0.55
Compound (SMILES): COc1ccc(CCNS(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(Cl)cc3)c2)cc1OC
InChIKey: CKYXLFLJAUDXPD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 492.96, ALogP 4.27, HBA 5, HBD 2, PSA 93.73, QED 0.47
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CS2
InChIKey: WQAVBACFOINWIQ-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 420.51, ALogP 4.44, HBA 3, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): COc1ccccc1CNC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2
InChIKey: PMOPVLWTSKAJEA-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 470.95, ALogP 5.06, HBA 4, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): Cc1ccc(CNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: XMTQMHJZQVWJHW-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 441.55, ALogP 3.73, HBA 5, HBD 1, PSA 92.51, QED 0.6
Compound (SMILES): CCOc1ccc(CCNC(=O)CCc2nnc3ccc(N4CCCC4)nn23)cc1OCC
InChIKey: KXUPTQUZNNYQKH-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 452.56, ALogP 2.81, HBA 8, HBD 1, PSA 93.88, QED 0.48
Compound (SMILES): N#CCC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIKey: CGOJRSNCZAYQKU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 393.36, ALogP 1.91, HBA 7, HBD 2, PSA 134.59, QED 0.57
Compound (SMILES): COc1ccc(CNC(=O)C(=O)NCC(c2cccs2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: RIJUOZUCBRLZQU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 472.59, ALogP 3.01, HBA 6, HBD 2, PSA 101.57, QED 0.49
Compound (SMILES): CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccncc2)c1
InChIKey: SEJRSGXIVRNKKN-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 419.87, ALogP 3.95, HBA 4, HBD 1, PSA 79.37, QED 0.68
Compound (SMILES): CCC(Cn1nnc2ccccc2c1=O)NC(=O)Nc1cc(C)cc(C)c1
InChIKey: AETUMNYFELVSGD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 365.44, ALogP 3.01, HBA 5, HBD 2, PSA 88.91, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1cc(S(=O)(=O)NC2CCCC2)ccc1F
InChIKey: AKOOSRNDNZPJNL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 441.32, ALogP 4.06, HBA 3, HBD 2, PSA 75.27, QED 0.74
Compound (SMILES): Cc1ccc(Cn2c(C(C)Nc3nc(-c4ccc(C)cc4)cs3)nc3cc(Cl)c(Cl)cc32)cc1
InChIKey: IVLYTCLGHVRWSZ-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 507.49, ALogP 8.3, HBA 5, HBD 1, PSA 42.74, QED 0.25
Compound (SMILES): COc1ccc(Nc2cc(C(=O)NCc3ccccc3)c3ccccc3n2)c(OC)c1
InChIKey: ZTCVBIFCUAGQDW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 413.48, ALogP 4.93, HBA 5, HBD 2, PSA 72.48, QED 0.45
Compound (SMILES): Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@]3(C)C(=O)N(CC4CC4)CC(=O)N23)o1
InChIKey: XLAYURVLMUAVEC-QTDDQOEGSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 447.49, ALogP 2.29, HBA 5, HBD 0, PSA 91.14, QED 0.67
Compound (SMILES): CCCC(=O)Nc1ccc(-c2nc3ncccc3o2)cc1C
InChIKey: OGMIACRZUZFHFJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.34, ALogP 3.94, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): O=C(c1ccccc1)c1ccc2nc(N3CCN(c4ccc(F)cc4)CC3)c3nncn3c2c1
InChIKey: DYLGAUDNEOKCCN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 452.49, ALogP 3.97, HBA 7, HBD 0, PSA 66.63, QED 0.38
Compound (SMILES): CC1CC(C)CN(C(=O)COC(=O)/C=C/c2ccco2)C1
InChIKey: OGPBVNUDWRMQHZ-AATRIKPKSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 291.35, ALogP 2.34, HBA 4, HBD 0, PSA 59.75, QED 0.63
Compound (SMILES): COc1ccc(Oc2ncc3ncc(=O)n(C)c3n2)cc1
InChIKey: NJUYHMXBEYPWAO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.28, ALogP 1.52, HBA 7, HBD 0, PSA 79.13, QED 0.73
Compound (SMILES): COCCn1c(=O)c(-c2ccc(F)cc2)nc2cnc(N3CCOCC3)nc21
InChIKey: WFYXPUYYGUVNTK-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 385.4, ALogP 1.48, HBA 8, HBD 0, PSA 82.37, QED 0.66
Compound (SMILES): COc1ccc(C2=C(C(C)=O)Sc3nnc(-c4ccccc4)n3N2C(C)=O)cc1
InChIKey: JUKTUDAZFHAASC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.47, ALogP 3.5, HBA 7, HBD 0, PSA 77.32, QED 0.66
Compound (SMILES): CCCn1ccc2c(OCC(=O)Nc3cc(C)ccc3C)cccc2c1=O
InChIKey: SNSLIIFTSMSQTA-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 364.45, ALogP 4.05, HBA 4, HBD 1, PSA 60.33, QED 0.72
Compound (SMILES): CCc1ccc(NC(=O)CSc2nc(=O)n(Cc3ccco3)c3c2CCC3)cc1
InChIKey: YDBZRMIDRARGEP-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 409.51, ALogP 3.67, HBA 6, HBD 1, PSA 77.13, QED 0.48
Compound (SMILES): COc1cccc(C2CC(=O)Nc3c2c(=O)nc2c(C)cccn32)c1OC
InChIKey: LOLHZPNNNUBRDM-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 365.39, ALogP 2.49, HBA 6, HBD 1, PSA 81.93, QED 0.77
Compound (SMILES): C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@H]1CC2(C)C
InChIKey: NVEQFIOZRFFVFW-SFDCQRBFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 220.36, ALogP 3.94, HBA 1, HBD 0, PSA 12.53, QED 0.44
Compound (SMILES): Cn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4ccccc4)CC3)nnc12
InChIKey: DKTRPOUJOIAAEV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.51, ALogP 1.92, HBA 8, HBD 0, PSA 75.74, QED 0.5
Compound (SMILES): COc1cc(CN2CCc3nc(Nc4ccc5c(c4)OCCO5)ncc3C2)cc(OC)c1OC
InChIKey: KHTRBAOEHHOIPB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 464.52, ALogP 3.58, HBA 9, HBD 1, PSA 87.2, QED 0.56
Compound (SMILES): Cc1cc(C)c2oc(C(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCCC4)cc(=O)c2c1
InChIKey: GWFLWMUXQSXEGC-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 476.55, ALogP 5.13, HBA 6, HBD 2, PSA 101.55, QED 0.42
Compound (SMILES): CCCc1cc(=O)oc2c3c(cc(OCC(=O)NCCCn4ccnc4)c12)OC(C)(C)CC3
InChIKey: GQJAOXUTBHOMQE-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  5930 nM (pChEMBL 5.2270002365112305)
Descriptors: MW 453.54, ALogP 3.63, HBA 7, HBD 1, PSA 95.59, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)N2CC3(CCN(C(=O)c4ccncc4)CC3)C2)cc1
InChIKey: MWISQAMLADFEOT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.45, ALogP 2.86, HBA 4, HBD 1, PSA 74.77, QED 0.89
Compound (SMILES): CC(C)CCN(Cc1ccco1)C(=O)c1cc2c(Cl)nc3ccccc3c2s1
InChIKey: JXQTVSCLQQNITR-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 412.94, ALogP 6.38, HBA 4, HBD 0, PSA 46.34, QED 0.34
Compound (SMILES): CCc1c(C)nc(SCC(=O)N2CC(C)OC(C)C2)nc1O
InChIKey: RCEABHSWJUPEPY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 325.43, ALogP 1.78, HBA 6, HBD 1, PSA 75.55, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccc2F)c(Cl)c1
InChIKey: XAZKJNLFELPROP-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 433.91, ALogP 6.45, HBA 1, HBD 2, PSA 48.13, QED 0.37
Compound (SMILES): Cc1cccc(C)c1NC(=O)Nc1csc2c1CCCC2
InChIKey: YHGMVYAGEMPYMO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 300.43, ALogP 4.89, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): CCOC(=O)C1CCN(C(c2ccc(OCC)cc2)c2c(O)cc(C)n(CCOC)c2=O)CC1
InChIKey: BPTUIAAYYSILSC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 472.58, ALogP 3.27, HBA 8, HBD 1, PSA 90.23, QED 0.53
Compound (SMILES): CCn1c(=O)c(C(=O)Nc2ccc(C(C)=O)cc2)nc2ccccc21
InChIKey: VYJOLWFXNVTLDR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 335.36, ALogP 2.87, HBA 5, HBD 1, PSA 81.06, QED 0.74
Compound (SMILES): CCC1=C2CC[C@H]3C(=O)N(C)C(=O)[C@H]3[C@H]2[C@@]2(C)/C(=N/Cc3ccccc3)OC(=O)N2C1=O
InChIKey: ICTIHUHFEINDNA-XRTMYNCRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.48, ALogP 2.68, HBA 6, HBD 0, PSA 96.35, QED 0.68
Compound (SMILES): CCOc1ccc(NC(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1
InChIKey: HNJZOGFNIKJSGL-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 290.28, ALogP 1.11, HBA 4, HBD 4, PSA 116.08, QED 0.67
Compound (SMILES): CO[C@H]1COC(=O)C/C=C\[C@H](C)[C@@H](OC)COC(=O)[C@H](C)COC(=O)C/C=C\[C@@H]1C
InChIKey: KBHPPKYRDDJVFM-CYJLBHOESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.51, ALogP 2.46, HBA 8, HBD 0, PSA 97.36, QED 0.38
Compound (SMILES): COc1ccc(Nc2ncc3nc(-c4cccs4)c(=O)n(Cc4cccc(OC)c4)c3n2)cc1
InChIKey: VIDXMRPJCAWBAA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 471.54, ALogP 4.72, HBA 9, HBD 1, PSA 91.16, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)Cn2cc3c(n2)CCC(C)C3)cc1C
InChIKey: QXZRIYQXPIJNIE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 297.4, ALogP 3.26, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCN(Cc3noc(CCC(=O)N4CCCCC4)n3)CC2)cc1
InChIKey: WJWFBQRBMYGLDC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 503.67, ALogP 2.82, HBA 7, HBD 0, PSA 99.85, QED 0.57
Compound (SMILES): CCN(C(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ccc(C(=O)NC3CCCCC3)cc21)c1cccc(C)c1
InChIKey: YPTUQNDHRFGKOR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 596.68, ALogP 4.36, HBA 8, HBD 1, PSA 111.87, QED 0.32
Compound (SMILES): COc1cccc(C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)c1
InChIKey: OAGWBJAXJJPFJC-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 8675 nM (pChEMBL 5.059999942779541)
Descriptors: MW 353.33, ALogP 2.54, HBA 7, HBD 1, PSA 103.55, QED 0.68
Compound (SMILES): O=C(CCCNC1=NS(=O)(=O)c2ccccc21)OCc1ccccc1
InChIKey: BGFGDGQMGSFZEH-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 358.42, ALogP 2.25, HBA 5, HBD 1, PSA 84.83, QED 0.63
Compound (SMILES): COc1ccc2nc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)sc2c1
InChIKey: LRSFCJAFQIYEMJ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 5806 nM (pChEMBL 5.239999771118164)
Descriptors: MW 388.41, ALogP 2.77, HBA 8, HBD 0, PSA 101.95, QED 0.5
Compound (SMILES): Cc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1
InChIKey: CSIVNQDYPDUDDS-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 372.49, ALogP 3.05, HBA 3, HBD 0, PSA 57.69, QED 0.81
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2cc(-c3cnc(C4CC4)o3)ccc2C)cc1
InChIKey: DAYMJKUSKYBLLN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.49, ALogP 4.89, HBA 4, HBD 1, PSA 72.2, QED 0.66
Compound (SMILES): O=[N+]([O-])c1cc(-c2nc(-c3ccccc3)no2)ccc1N1CCN(c2ccccc2)CC1
InChIKey: YOGSANWAKFODAM-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 427.46, ALogP 4.64, HBA 7, HBD 0, PSA 88.54, QED 0.34
Compound (SMILES): NC(=O)CC(NC(=O)c1cccc(Br)c1)c1ccc(NCC2CC2)c([N+](=O)[O-])c1
InChIKey: GAQMXNGFJJSBIO-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 461.32, ALogP 3.53, HBA 5, HBD 3, PSA 127.36, QED 0.39
Compound (SMILES): Cn1c(=O)c2sccc2n2c(CCC(=O)Nc3ccc(F)cc3)nnc12
InChIKey: IEDPHEUFRORYPD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 371.4, ALogP 2.35, HBA 7, HBD 1, PSA 81.29, QED 0.6
Compound (SMILES): CCC(=O)C1=C(c2ccc(C)cc2)N(C(=O)CC)n2c(nnc2C2CCCCC2)S1
InChIKey: GIPPJMNJTHRAAA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 424.57, ALogP 4.96, HBA 6, HBD 0, PSA 68.09, QED 0.68
Compound (SMILES): Cc1ccc(C)n1-c1nnc(N2CCCC(C(=O)NCc3cccc(Br)c3)C2)s1
InChIKey: YANXMMGEIDZYSN-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 474.43, ALogP 4.24, HBA 6, HBD 1, PSA 63.05, QED 0.6
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)N(CC(=O)N1CCC(C(N)=O)CC1)CCS2
InChIKey: BPNVFQIKJUJGSY-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 426.56, ALogP 0.57, HBA 6, HBD 1, PSA 104.02, QED 0.74
Compound (SMILES): CCOc1nc(C#N)nc(N(c2ccccc2)c2ccccc2)n1
InChIKey: CRAQCPGLLQOHNW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 317.35, ALogP 3.61, HBA 6, HBD 0, PSA 74.93, QED 0.72
Compound (SMILES): Nc1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(C(F)(F)F)c1
InChIKey: YPUKNQXUXFXPBJ-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 424.78, ALogP 4.68, HBA 4, HBD 1, PSA 45.39, QED 0.56
Compound (SMILES): N[C@@H](C(=O)O)c1ccc(O)c(C(=O)O)c1
InChIKey: CHZBCZTXSTWCIG-SSDOTTSWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 211.17, ALogP 0.17, HBA 4, HBD 4, PSA 120.85, QED 0.57
Compound (SMILES): COC(=O)c1c(-c2ccc(N(C)C)cc2)sc2ccc(OC)cc12
InChIKey: QKEZZEIJAOYMNK-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.43, ALogP 4.43, HBA 5, HBD 0, PSA 38.77, QED 0.66
Compound (SMILES): Cc1ccccc1C1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(c3ccccc3C(=O)NCCCN3CCOCC3)C(=O)N12
InChIKey: YFPLUTJZUXLEEA-QHSFNAQHSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 577.68, ALogP 4.41, HBA 5, HBD 2, PSA 97.98, QED 0.25
Compound (SMILES): COc1ccc2c(=O)ccoc2c1
InChIKey: ZIPLCYUNFCYCCT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 176.17, ALogP 1.8, HBA 3, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): CCc1sc(C(=O)Nc2ccc3c(c2)OCO3)cc1C
InChIKey: ICBSJWYYNKVTNA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.36, ALogP 3.6, HBA 4, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): COc1ccc(-c2ccc3ncnc(NCc4cccs4)c3c2)cc1OC
InChIKey: LTOPRZHVPCUCQQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of Clk4 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 3675 nM (pChEMBL 5.429999828338623)
Descriptors: MW 377.47, ALogP 4.99, HBA 6, HBD 1, PSA 56.27, QED 0.51
Compound (SMILES): CCN(CC)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)CC1
InChIKey: FMSFVTYNVSHSCU-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 421.56, ALogP 2.25, HBA 4, HBD 0, PSA 78, QED 0.73
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)ccc2C)cc1
InChIKey: RWOIJKCUXBGHFX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 385.47, ALogP 5.58, HBA 3, HBD 2, PSA 67.01, QED 0.46
Compound (SMILES): CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccccc3)C(=O)[C@@]12C
InChIKey: XDELYZXWAKZBIT-ZQDYSYBYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 14068.5 nM (pChEMBL 4.849999904632568)
Descriptors: MW 485.33, ALogP 3.92, HBA 5, HBD 0, PSA 76.15, QED 0.49
Compound (SMILES): COc1cc(-c2[nH]c(C(=O)NC3CCN(Cc4ccccc4)CC3)cc3c4ccccc4nc2-3)cc(OC)c1OC
InChIKey: DMZLQLNKJANREG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 550.66, ALogP 5.75, HBA 6, HBD 2, PSA 88.71, QED 0.26