lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1-c1noc(-c2ccc(NCc3ccco3)c([N+](=O)[O-])c2)n1
InChIKey: DAJSXGSRGUYSGU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 376.37, ALogP 4.83, HBA 7, HBD 1, PSA 107.23, QED 0.38
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cn2c(=O)c3ccccc3n(Cc3ccc(Cl)cc3)c2=O)cc1
InChIKey: UJBLSVRWHVOKDW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 593.13, ALogP 5.31, HBA 6, HBD 1, PSA 76.34, QED 0.27
Compound (SMILES): CCCNC(=O)c1ccc(N2CCC3(CC2)CC(c2ccccc2)=NO3)c(NC(=O)Cc2ccc(F)cc2)c1
InChIKey: IRQYBMIOTOPWIM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 528.63, ALogP 5.31, HBA 5, HBD 2, PSA 83.03, QED 0.42
Compound (SMILES): FC(F)(F)c1cc(NC(=S)Nc2ccc3ccccc3c2)cc(C(F)(F)F)c1
InChIKey: BERKVYMTNWIBAE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.37, ALogP 6.69, HBA 1, HBD 2, PSA 24.06, QED 0.36
Compound (SMILES): COc1ccc(CNC(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: JMEWFIWWDGDVME-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 403.5, ALogP 1.32, HBA 5, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): CCOc1ccc(CCNC(=O)CCc2c(C)nc3c(c(C)nn3-c3ccccc3)c2C)cc1OCC
InChIKey: AQLJHHKIMIJKEW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 500.64, ALogP 5.43, HBA 6, HBD 1, PSA 78.27, QED 0.3
Compound (SMILES): CN(C)C(CSC(N)=O)CSC(N)=O
InChIKey: IRUJZVNXZWPBMU-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 237.35, ALogP 0.54, HBA 5, HBD 2, PSA 89.42, QED 0.73
Compound (SMILES): Cc1ccc(N(Cc2cc(O)nc3ccccc23)C(=O)CCl)cc1
InChIKey: WAEFHCKRBYJCQP-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 340.81, ALogP 4.02, HBA 3, HBD 1, PSA 53.43, QED 0.73
Compound (SMILES): COC(=O)c1cc2oc3ccccc3c2n1Cc1cccc(C)c1
InChIKey: RBXPQAONBABGDH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 319.36, ALogP 4.53, HBA 4, HBD 0, PSA 44.37, QED 0.52
Compound (SMILES): Cc1ccc(-c2nn(CC(=O)NC3CCCC3)c3c2cnc2ccc(F)cc23)cc1C
InChIKey: AHSQMMBLBHPLKY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.5, ALogP 5.07, HBA 4, HBD 1, PSA 59.81, QED 0.51
Compound (SMILES): COc1cccc(CN2CCN(Cc3cc(OC)c(OC)cc3OC)CC2)c1.O=C(O)C(=O)O
InChIKey: ORTCWEBHAQFTPU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 386.49, ALogP 3.04, HBA 6, HBD 0, PSA 43.4, QED 0.69
Compound (SMILES): COC(=O)C1(Cc2ccccc2)C=C2C(=C(C)C(=O)C2C)CN1
InChIKey: UNTMNFXUTWZNDG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.38, ALogP 2.21, HBA 4, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): CCC1COCCS(=O)(=O)N1Cc1ccccc1F
InChIKey: AGHOKZRDRBUABA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 287.36, ALogP 1.77, HBA 3, HBD 0, PSA 46.61, QED 0.85
Compound (SMILES): CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2C)sc2c1CCCCC2
InChIKey: MNNXFISNLZIURP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 421.95, ALogP 5.17, HBA 5, HBD 1, PSA 64.63, QED 0.52
Compound (SMILES): COc1cc2nc(SCC(=O)Nc3ccccc3F)n3nc(-c4ccccc4)nc3c2cc1OC
InChIKey: FNQMXIWCBQECCD-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 489.53, ALogP 4.83, HBA 8, HBD 1, PSA 90.64, QED 0.26
Compound (SMILES): COc1ccc(CCn2c(=O)c3cccnc3n(CC(=O)Nc3c(C)cc(C)cc3C)c2=O)cc1OC
InChIKey: GRROFWUPDDETGG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 502.57, ALogP 3.38, HBA 8, HBD 1, PSA 104.45, QED 0.4
Compound (SMILES): C=CCOC(=O)C(C(C)=O)C(NC(=O)OC)c1cccc(C)c1
InChIKey: JQARYSUJAQJJES-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 319.36, ALogP 2.33, HBA 5, HBD 1, PSA 81.7, QED 0.47
Compound (SMILES): COc1ccccc1CNC(=O)C1CCCN(c2nnc(C)c3c(C)n(-c4ccccc4)nc23)C1
InChIKey: NNVMGKOAWYYKSK-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 470.58, ALogP 3.97, HBA 7, HBD 1, PSA 85.17, QED 0.46
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1C(=O)OCc1ccc(C#N)cc1
InChIKey: NQQHEWYITWSBTP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.38, ALogP 3.72, HBA 5, HBD 0, PSA 67.91, QED 0.68
Compound (SMILES): CCC(=O)N1c2ccccc2C(C)(c2ccccc2)CC1(C)C
InChIKey: DJJAZMCVPBKKDS-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 307.44, ALogP 4.92, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C(Cn1cc(SCc2ccc(C(F)(F)F)cc2)c2ccccc21)N1CCOCC1
InChIKey: ZHYGJMORDDYUCT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.48, ALogP 4.81, HBA 4, HBD 0, PSA 34.47, QED 0.54
Compound (SMILES): Nc1nc2c(ncn2C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)c(=O)[nH]1
InChIKey: WZRBAVDJTYIQBI-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 595.57, ALogP 2.91, HBA 12, HBD 2, PSA 177.72, QED 0.2
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)c4c(F)cccc4F)ccc32)cc1
InChIKey: MTLRPADOAXPOJL-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 442.49, ALogP 4.67, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): CCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(F)cc3)C(=O)N2CCc2sccc2C)cc1
InChIKey: DEWJTZASEHNASF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 495.58, ALogP 5, HBA 5, HBD 1, PSA 78.95, QED 0.42
Compound (SMILES): COc1ccc(CNC(=O)C2CCN(c3nc4ccccc4[nH]3)CC2)cc1OC
InChIKey: XRRNHHSODYWBPB-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 394.48, ALogP 3.11, HBA 5, HBD 2, PSA 79.48, QED 0.67
Compound (SMILES): COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12.O=C(O)C(O)C(O)C(=O)O
InChIKey: WWXYYTOHUGNKSA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 406.48, ALogP 3.74, HBA 5, HBD 3, PSA 75.74, QED 0.35
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(N4CCNCC4)nc32)c1
InChIKey: VORMSOCEUSVILQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 434.53, ALogP 2.38, HBA 9, HBD 1, PSA 85.17, QED 0.52
Compound (SMILES): CN(c1ccc(OCC(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)cc1)S(=O)(=O)c1cccs1
InChIKey: PQVIRRHLMOHXRS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 526.54, ALogP 3.74, HBA 8, HBD 1, PSA 111.24, QED 0.38
Compound (SMILES): c1csc(CNc2ccnc(-c3ccoc3)n2)c1
InChIKey: OJKPXSCGGXKIGW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 257.32, ALogP 3.41, HBA 5, HBD 1, PSA 50.95, QED 0.78
Compound (SMILES): Cc1ccc(CSC(=N)Nc2ccccc2)cc1C
InChIKey: QXFDYFDVDSKUHD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 270.4, ALogP 4.58, HBA 2, HBD 2, PSA 35.88, QED 0.63
Compound (SMILES): COc1ccc2[nH]cc(CCNc3cc(-c4ccoc4)ncn3)c2c1
InChIKey: SPFCQIWQUQIQBH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.38, ALogP 3.88, HBA 5, HBD 2, PSA 75.97, QED 0.56
Compound (SMILES): CCCCOC(=O)c1cccc(NC(=O)/C=C/c2ccccc2Cl)c1
InChIKey: SPUZCTVFXPESII-VAWYXSNFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 357.84, ALogP 4.95, HBA 3, HBD 1, PSA 55.4, QED 0.43
Compound (SMILES): O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21)NCc1ccc(F)cc1Cl
InChIKey: JHMSKPUSGUBNER-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 512.03, ALogP 3.41, HBA 5, HBD 1, PSA 86.79, QED 0.64
Compound (SMILES): CSc1ccc(CNC(=O)C2CCCN(S(=O)(=O)N(C)c3ccc(F)cc3)C2)cc1
InChIKey: CLLBSZPWPQDGQW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 451.59, ALogP 3.26, HBA 4, HBD 1, PSA 69.72, QED 0.66
Compound (SMILES): CC(C)C[C@@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)NC(=O)[C@@H]1CCCC[C@H]1NC(=O)C[C@H](CCCN)NC(=O)C[C@H](CO)NC(=O)[C@@H]1CNCC[C@H]1N
InChIKey: VBLQOBCDJDQEGG-NKULJYJWSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 768.95, ALogP -1.18, HBA 11, HBD 11, PSA 304.4, QED 0.06
Compound (SMILES): COc1cccc2c1Oc1ncccc1N(C(=O)CCC(=O)NCc1ccc(N(C)C)cc1)C2
InChIKey: IHUBILSHJGHILX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 460.53, ALogP 3.89, HBA 6, HBD 1, PSA 84, QED 0.58
Compound (SMILES): CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)C3[C@]45CCN4CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]3(O)C(=O)OC)[C@H]45)C2)C1
InChIKey: JXLYSJRDGCGARV-DVHKQMBDSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometric Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 810.99, ALogP 3.99, HBA 12, HBD 3, PSA 154.1, QED 0.18
Compound (SMILES): Cc1cc(OC(C)C(=O)N(Cc2ccco2)Cc2ccco2)cc(C)c1Cl
InChIKey: TYWOUTHBDISMFV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.86, ALogP 5.14, HBA 4, HBD 0, PSA 55.82, QED 0.56
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)N4CCCC4)cc32)c1
InChIKey: MLVVWKDBAWXFLG-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 474.58, ALogP 4.53, HBA 4, HBD 0, PSA 74.76, QED 0.56
Compound (SMILES): COc1ccc(C(=O)C(C)OC(=O)CNC(=O)C2CCCCC2)cc1
InChIKey: ZJFWHZVZPORYGW-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay. (Class of assay: confirmatory) [Related pubchem assays: 1476 (Cruzain without detergent), 1478 (Cruzain with detergent)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 347.41, ALogP 2.51, HBA 5, HBD 1, PSA 81.7, QED 0.61
Compound (SMILES): COc1cc(C(=O)COC(=O)c2ccncc2)cc(OC)c1OC
InChIKey: WZGWOZAXKLGILU-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 331.32, ALogP 2.15, HBA 7, HBD 0, PSA 83.95, QED 0.57
Compound (SMILES): CC(C)COC(=O)N1C[C@H](O)C[C@H]1C(=O)Nc1ccc(Cl)cc1
InChIKey: FXUBTSCJBLZGAY-KGLIPLIRSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 340.81, ALogP 2.51, HBA 4, HBD 2, PSA 78.87, QED 0.88
Compound (SMILES): O=C(NCCc1csc(-c2ccc(Cl)cc2)n1)c1cccs1
InChIKey: HLWWTYHJCPCGQV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.88, ALogP 4.5, HBA 4, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): Cc1cc(C)n(CC(C)NC(=O)c2cc(COc3ccc(F)c(F)c3)on2)n1
InChIKey: UVFHNFXQXMLFSE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.39, ALogP 3.16, HBA 6, HBD 1, PSA 82.18, QED 0.67
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)oc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc12
InChIKey: DWTIYXVTQFXHMQ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 451.5, ALogP 5.09, HBA 6, HBD 1, PSA 94.84, QED 0.39
Compound (SMILES): COc1ccc(CN(C)c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])cc1OC
InChIKey: YPTLBORUSUHUOA-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 85393 nM (pChEMBL 4.068999767303467)
Descriptors: MW 464.54, ALogP 2.18, HBA 8, HBD 0, PSA 105.46, QED 0.43
Compound (SMILES): CCOC(=O)N1CCc2c(sc3c2C(O)=NC(c2cc(OC)c(OC)c(OC)c2)N3)C1
InChIKey: XZYQNPRZDUHCFV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 447.51, ALogP 3.72, HBA 8, HBD 2, PSA 101.85, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc3ccc(-c4cccnc4)nn23)c(OC)c1
InChIKey: SERBZMFNGCSTPP-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 422.47, ALogP 2.93, HBA 9, HBD 1, PSA 103.53, QED 0.45
Compound (SMILES): CCOC(=O)C1CCN(CC(O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])CC1
InChIKey: CQVOEWUOQJOJJR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 485.56, ALogP 1.39, HBA 9, HBD 1, PSA 139.52, QED 0.3
Compound (SMILES): Cc1ccc2sc(-c3ccc(N)cc3)nc2c1
InChIKey: VIMAXKCCOXWKIJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 240.33, ALogP 3.85, HBA 3, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): CCOC(=O)c1c(C)oc2nc(C)nc(N3CCN(c4ccc(C(C)=O)cc4)CC3)c12
InChIKey: ZJHBMPKZQLZGNY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 422.49, ALogP 3.55, HBA 8, HBD 0, PSA 88.77, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)OCC(C)C)cc1
InChIKey: NZIJRCURXAGCBM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.49, ALogP 4.41, HBA 3, HBD 3, PSA 83.22, QED 0.56
Compound (SMILES): Cc1cc(C)cc(Nc2cc(C)nc3nncn23)c1
InChIKey: YCWWHAIZOQEXNE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 253.31, ALogP 2.79, HBA 5, HBD 1, PSA 55.11, QED 0.76
Compound (SMILES): CCCOc1ccc(C2=Nc3cc(OC)ccc3NC(c3ccc(F)cc3)=N2)cc1
InChIKey: PGMTUFIXASELRJ-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 403.46, ALogP 5.57, HBA 5, HBD 1, PSA 55.21, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc3c(N)c(C(=O)NCc4ccc(C)cc4)sc3n2)cc1
InChIKey: SGFQUGPMDXRHQI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.51, ALogP 4.79, HBA 5, HBD 2, PSA 77.24, QED 0.5
Compound (SMILES): COc1ccc2cc(C(=O)N3CCN(C)CC3)[nH]c2c1
InChIKey: VZSXALSSTLGZGH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 273.34, ALogP 1.56, HBA 3, HBD 1, PSA 48.57, QED 0.9
Compound (SMILES): COc1ccc(CN(Cc2ccco2)C(=O)c2ccccc2F)cc1
InChIKey: RQDKBNNYJVAKLU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.37, ALogP 4.27, HBA 3, HBD 0, PSA 42.68, QED 0.67
Compound (SMILES): COc1cc(CN(C(=O)c2ccccc2)c2ccccn2)cc(OC)c1OC
InChIKey: KQPLFAYQGWIAPB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 378.43, ALogP 3.95, HBA 5, HBD 0, PSA 60.89, QED 0.62
Compound (SMILES): Cc1nc2cnc(Oc3cccc(Cl)c3)nc2n(CCc2ccccc2)c1=O
InChIKey: RPPUBXGMPDWTLR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 392.85, ALogP 4.18, HBA 6, HBD 0, PSA 69.9, QED 0.51
Compound (SMILES): CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@]1(C)OC(=O)C[C@@H]21
InChIKey: IMKJGXCIJJXALX-KNPMLCFXSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 250.38, ALogP 3.93, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc3nc(SCC(=O)N4CCCC4)sc3c2)cc1
InChIKey: UONIHCFPWBZOBZ-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 441.58, ALogP 4.34, HBA 6, HBD 1, PSA 71.53, QED 0.55
Compound (SMILES): Cc1cc(C)c2c(CC(=O)Nc3c(C(=O)Nc4ccc(Cl)cc4)oc4ccccc34)coc2c1
InChIKey: WNSJZLDBWVCEMG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 472.93, ALogP 6.88, HBA 4, HBD 2, PSA 84.48, QED 0.29
Compound (SMILES): CCCOc1ccc(C2C(=O)N(C3CCCCCC3)CC(=O)N2CCCOCC)cc1OC
InChIKey: ABUZNXMJKLZSKT-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 460.62, ALogP 4.35, HBA 5, HBD 0, PSA 68.31, QED 0.36
Compound (SMILES): COc1ccc(Nc2ncnc3c2c(C)c(C)n3CCO)cc1
InChIKey: QPGZAHWCCYAXQJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 312.37, ALogP 2.79, HBA 6, HBD 2, PSA 72.2, QED 0.76
Compound (SMILES): Nc1c(Cl)cc(C2=NCCn3c2c2ccc([N+](=O)[O-])cc2[n+]3[O-])cc1Cl
InChIKey: CYDKLXARROVKQA-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 392.2, ALogP 2.92, HBA 6, HBD 1, PSA 113.39, QED 0.24
Compound (SMILES): COc1cccc(OCCOc2ccc(/C=C3/SC(=S)NC3=O)cc2)c1
InChIKey: GMQNUOKFNOLFMA-GZTJUZNOSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 387.48, ALogP 3.64, HBA 6, HBD 1, PSA 56.79, QED 0.44
Compound (SMILES): CC1=C/C(=C(/c2ccc(O)c(C)c2)c2ccccc2C(=O)O)C=CC1=O
InChIKey: VRKTWSJIQFFUOJ-PGMHBOJBSA-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 346.38, ALogP 4.29, HBA 3, HBD 2, PSA 74.6, QED 0.87
Compound (SMILES): COc1cc(NC(=O)c2cc(C)nc3c2c(C)nn3-c2ccccc2Cl)cc(OC)c1
InChIKey: CYKCJKHZXQFVQV-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 436.9, ALogP 4.96, HBA 6, HBD 1, PSA 78.27, QED 0.48
Compound (SMILES): CN1CCN(c2nc(-c3ccoc3)nc3ccccc23)CC1
InChIKey: JPUZNDDDHTTZTP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.36, ALogP 2.64, HBA 5, HBD 0, PSA 45.4, QED 0.73
Compound (SMILES): CC(C)c1ccc(N2C(=O)N(Cc3cccc([N+](=O)[O-])c3)c3ccccc3S2(=O)=O)cc1
InChIKey: ZRCJOUHBJBVEOH-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 451.5, ALogP 5.05, HBA 5, HBD 0, PSA 100.83, QED 0.4
Compound (SMILES): COc1ccc(CN2CCN(C(=O)Cn3ncn4cccc4c3=O)CC2)c(OC)c1OC
InChIKey: ZSIJDWBTPWWLQC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 441.49, ALogP 0.87, HBA 9, HBD 0, PSA 90.54, QED 0.54
Compound (SMILES): COc1cccc(NC(=O)c2ccccc2Oc2ccccc2)c1
InChIKey: FZZYBLUTDZATFA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.36, ALogP 4.74, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): CCOc1ccc(-c2n[nH]c3c2C(c2ccccc2OC)N(c2ccc(Br)cc2)C3=O)cc1
InChIKey: XXUNLIARTXNKPG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 504.38, ALogP 6, HBA 4, HBD 1, PSA 67.45, QED 0.35
Compound (SMILES): COc1ccc(CCNC(=O)Cn2cc(C(=O)c3ccccc3)c(=O)c3ccc(C)nc32)cc1OC
InChIKey: WMYUSOXQHBWZRF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 485.54, ALogP 3.31, HBA 7, HBD 1, PSA 99.52, QED 0.37
Compound (SMILES): Cc1c(C)c2ccc(OC(C)C(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(C)c2oc1=O
InChIKey: OCMDUTAXPFPIQL-CPSIJMPNSA-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 448.52, ALogP 3.29, HBA 6, HBD 0, PSA 81.75, QED 0.57
Compound (SMILES): Cc1noc(C)c1-c1nccc(N2CCOCC2)n1
InChIKey: PVGLBAVCBYJRRQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 260.3, ALogP 1.59, HBA 6, HBD 0, PSA 64.28, QED 0.82
Compound (SMILES): NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: UUKWKUSGGZNXGA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 211.13, ALogP 0.6, HBA 5, HBD 1, PSA 129.37, QED 0.58
Compound (SMILES): CCOc1ccc(CCNC(=O)CCCn2nc(C)c3sc4ccccc4c3c2=O)cc1OCC
InChIKey: KMRKBJFZPOUQJI-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 493.63, ALogP 4.86, HBA 7, HBD 1, PSA 82.45, QED 0.32
Compound (SMILES): CCOc1ccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)cc1
InChIKey: CNZCZUNVFMMYQC-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 473.55, ALogP 3.05, HBA 7, HBD 1, PSA 110.85, QED 0.56
Compound (SMILES): O=C(c1cccs1)c1cn(CCOc2ccccc2Cl)c2ccccc12
InChIKey: GYAJWLBCAFVHPX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 381.88, ALogP 5.67, HBA 4, HBD 0, PSA 31.23, QED 0.4
Compound (SMILES): COC(=O)N1C2=C(c3ccccc3[C@@H]1CC(=O)Nc1ccc3ccc4cccc5ccc1c3c45)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@H](C)C2
InChIKey: WQOJYEKHEXCGLH-ZUIIAEITSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 659.74, ALogP 8.29, HBA 5, HBD 1, PSA 96.02, QED 0.15
Compound (SMILES): CCc1ccc(-c2csc(-c3cc4cc(Br)ccc4oc3=O)n2)cc1
InChIKey: HKEITRZAGKTCEG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 412.31, ALogP 5.91, HBA 4, HBD 0, PSA 43.1, QED 0.39
Compound (SMILES): CC12CCC(=O)N1C(C(=O)Nc1nc(-c3ccc(F)c(F)c3)cs1)CS2
InChIKey: LLSDNLGLVOBMIP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 395.46, ALogP 3.48, HBA 5, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc3c2=O)cc1
InChIKey: MWJBKHKYSIRAMR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 478.55, ALogP 4.74, HBA 5, HBD 1, PSA 85.24, QED 0.43