lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(C)cc4cc3c2N)n1
InChIKey: QJVAMHASECCPSS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 426.52, ALogP 4.15, HBA 8, HBD 2, PSA 107.2, QED 0.46
Compound (SMILES): CC1=Nc2ccccc2N=C(N)C1c1ccccc1
InChIKey: PQTNTLAURNVWGR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 249.32, ALogP 3.57, HBA 3, HBD 1, PSA 50.74, QED 0.82
Compound (SMILES): CCOc1c(Cl)cc(CNCC(C)C)cc1OC.Cl
InChIKey: GCCZHSXVCIAHHA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 271.79, ALogP 3.49, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1cccnc1
InChIKey: YKUDQCNVDCUVFC-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 262.7, ALogP 3, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): CC(C)Oc1ccc(CN=C(N)N=C(N)N)cc1Cl
InChIKey: NBWJNIXHABPXBB-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 283.76, ALogP 1.22, HBA 2, HBD 3, PSA 112.01, QED 0.57
Compound (SMILES): O=C(c1ccccc1)N1CCN(Cc2ccccc2Br)CC1
InChIKey: ROWFGICEHRNHMJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.27, ALogP 3.41, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): O=C(COC(=O)c1cc(O)nc2ccccc12)Nc1nc(-c2ccccc2)cs1
InChIKey: QTDYZFRRVQATQA-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 405.44, ALogP 3.86, HBA 7, HBD 2, PSA 101.41, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1NCc1ccccc1
InChIKey: APNPHLHLCJBKOJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.43, ALogP 4.38, HBA 6, HBD 1, PSA 85.34, QED 0.53
Compound (SMILES): CNC(=O)c1ccc(-c2ccccc2)s1
InChIKey: URCCNXYQSTUSNL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 217.29, ALogP 2.77, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): O=C1C(Cl)=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIKey: NNXVYDRNXWMSTQ-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 470.87, ALogP 2.46, HBA 8, HBD 0, PSA 105.46, QED 0.37
Compound (SMILES): CN(C1CCCCC1)S(=O)(=O)c1ccc2nc(O)oc2c1
InChIKey: DSBHZWXDYCUBBW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 310.38, ALogP 2.49, HBA 5, HBD 1, PSA 83.64, QED 0.94
Compound (SMILES): CCc1ccc2[nH]c3nc(SCC(=O)NNC(=O)c4ccc(C(C)(C)C)cc4)nnc3c2c1
InChIKey: BDOZTKVXPMMHHJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 462.58, ALogP 3.92, HBA 6, HBD 3, PSA 112.66, QED 0.31
Compound (SMILES): CC1CCN(c2ccc(-c3nc(C(C)C)no3)cc2[N+](=O)[O-])CC1
InChIKey: CKLMRWWGKZCVTO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.39, ALogP 4, HBA 6, HBD 0, PSA 85.3, QED 0.62
Compound (SMILES): Cc1cccc(C(=O)Oc2csc(=S)n2C(=O)c2cccc(C)c2)c1
InChIKey: RWNQKQVCBRWYSF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.47, ALogP 4.8, HBA 6, HBD 0, PSA 48.3, QED 0.49
Compound (SMILES): CCC1CN(C(=O)Nc2ccccc2C(F)(F)F)c2ccccc2O1
InChIKey: QQVCNDRZZSIIKK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.34, ALogP 4.91, HBA 2, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)c1cccnc1
InChIKey: UHQUVLUBUXSBBY-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 234.21, ALogP 2.61, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): CCc1ccc(NC(=O)C(CC)n2c(=O)c(C(F)(F)F)nc3ccccc32)cc1
InChIKey: JVEJPQFRCKSWJU-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 403.4, ALogP 4.57, HBA 4, HBD 1, PSA 63.99, QED 0.68
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1nnnn1Cc1ccco1)NC12CC3CC(CC(C3)C1)C2
InChIKey: BDXFAAMOJLRGLA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 465.6, ALogP 3.08, HBA 7, HBD 2, PSA 101.11, QED 0.68
Compound (SMILES): N#Cc1cnn2ccc(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])nc12
InChIKey: QILCPVWZWZOWMM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 350.34, ALogP 2.01, HBA 8, HBD 0, PSA 109.59, QED 0.52
Compound (SMILES): CCN(C(=O)CSc1nnnn1-c1cc(C)ccc1OC)C1CCS(=O)(=O)C1
InChIKey: BLZUAMZJQRRWHB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.54, ALogP 1.11, HBA 9, HBD 0, PSA 107.28, QED 0.61
Compound (SMILES): Cc1cc(Cl)c(S(=O)(=O)Nc2ccccn2)cc1OCC(N)=O
InChIKey: KCMVDXWJEYEPFA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 355.8, ALogP 1.71, HBA 5, HBD 2, PSA 111.38, QED 0.82
Compound (SMILES): CCCOC(=O)Nc1ccc(N2CCCCC2)cc1
InChIKey: JJXHRSZWSVVYDC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 262.35, ALogP 3.64, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc3c(C)cc4cc5c(cc4n23)OCO5)no1
InChIKey: OCHZFKAUTSUTRA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.42, ALogP 2.95, HBA 9, HBD 1, PSA 103.78, QED 0.52
Compound (SMILES): COC(=O)c1sccc1S(=O)(=O)N1CCN(c2ccc(C)cc2C)CC1
InChIKey: YORRJCWSVVMQGV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.52, ALogP 2.66, HBA 6, HBD 0, PSA 66.92, QED 0.75
Compound (SMILES): CC1=C/C(=C/N(C)C)C(=O)O1
InChIKey: XLSZOIGPOCECOQ-ALCCZGGFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 153.18, ALogP 0.89, HBA 3, HBD 0, PSA 29.54, QED 0.41
Compound (SMILES): Cc1nn(C2CCCCC2)c(N)c1-c1ccccc1
InChIKey: BONOUDQPFOSBEM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 255.36, ALogP 3.95, HBA 3, HBD 1, PSA 43.84, QED 0.88
Compound (SMILES): O=C(/C=C/c1ccccc1F)c1cccc([N+](=O)[O-])c1
InChIKey: HCIHGBQVFALYSG-CMDGGOBGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 271.25, ALogP 3.63, HBA 3, HBD 0, PSA 60.21, QED 0.37
Compound (SMILES): CNc1ccc(/C=C/C(=O)c2cccc3ccccc23)cc1[N+](=O)[O-]
InChIKey: FLUHWCQCQFHBFI-ZRDIBKRKSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 332.36, ALogP 4.69, HBA 4, HBD 1, PSA 72.24, QED 0.32
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)CCN(c1ncccn1)CC2
InChIKey: MLMVQGCTKAATSU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 472.43, ALogP 5.04, HBA 4, HBD 0, PSA 49.33, QED 0.58
Compound (SMILES): CCCN1CN=C(S)N(c2ccccc2OCC)C1
InChIKey: UACBAMUAGHZUFG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 279.41, ALogP 2.82, HBA 4, HBD 1, PSA 28.07, QED 0.84
Compound (SMILES): COc1ccc2c(c1)CC(NC(=O)Nc1ccc(Br)c(C)c1)CO2
InChIKey: LUKHSLBFYUYZPA-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 391.27, ALogP 3.89, HBA 3, HBD 2, PSA 59.59, QED 0.83
Compound (SMILES): O=C(COC(=O)c1cncc(Br)c1)Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: ZZXGQRPOSMJKEK-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 28315.9 nM (pChEMBL 4.550000190734863)
Descriptors: MW 436.26, ALogP 3.9, HBA 6, HBD 1, PSA 81.18, QED 0.61
Compound (SMILES): CCOc1ccc(NC(=O)Cn2c(=O)c(CNc3ccc(OC)cc3)cc3ccc(OC)cc32)cc1
InChIKey: NMHWHVYKKODNOT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 487.56, ALogP 4.67, HBA 7, HBD 2, PSA 90.82, QED 0.34
Compound (SMILES): COc1cccc(C(c2sc3nc(C)nn3c2O)N2CCN(C(=O)c3ccco3)CC2)c1
InChIKey: SZSHZEAYBDBMKG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 453.52, ALogP 2.95, HBA 9, HBD 1, PSA 96.34, QED 0.5
Compound (SMILES): Cc1ccccc1NC(=O)Cn1nnc(C(=O)NCCc2ccccc2)c1N
InChIKey: HIHWEULTBHWKJC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 378.44, ALogP 1.78, HBA 6, HBD 3, PSA 114.93, QED 0.58
Compound (SMILES): Cc1cccc(OCC(=O)NC(=S)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c1
InChIKey: BUAWMMUKJRGDIK-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 461.61, ALogP 3.5, HBA 5, HBD 3, PSA 96.53, QED 0.55
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Oc3c2sc2nc(C)cc(C)c32)cc1
InChIKey: ZPNSBKXDGIEISR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.44, ALogP 4.14, HBA 6, HBD 1, PSA 81.16, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc(N=NN(CCO)CCO)cc1
InChIKey: PDDDTXPMDLWDDP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.25, ALogP 0.88, HBA 6, HBD 2, PSA 111.56, QED 0.43
Compound (SMILES): Nc1ccccc1C(=O)Nc1cccc(C(=O)O)c1
InChIKey: LYHAMJAJKKRNIK-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 256.26, ALogP 2.22, HBA 3, HBD 3, PSA 92.42, QED 0.73
Compound (SMILES): CCC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2CC1C
InChIKey: OMBBTEAXQJIANI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 458.54, ALogP 2.79, HBA 6, HBD 0, PSA 104.07, QED 0.5
Compound (SMILES): O=C(C1COc2ccccc2O1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: XUUHUWZCJKKKGO-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 342.37, ALogP 2.31, HBA 4, HBD 0, PSA 42.01, QED 0.84
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSc2nc3cc4ccccc4cc3[nH]2)cc1
InChIKey: MBCUEBOFUKSJSP-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 391.45, ALogP 4.23, HBA 5, HBD 2, PSA 84.08, QED 0.39
Compound (SMILES): Cc1ccc(SC(C)C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1
InChIKey: LTLMOEPQILCYER-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 378.52, ALogP 3.51, HBA 4, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): C=CCC(CC(O)COCCC)C(=O)NN=C(S)Nc1ccccc1
InChIKey: LFJGXNPEGNAGDJ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 365.5, ALogP 2.79, HBA 4, HBD 4, PSA 82.95, QED 0.12
Compound (SMILES): CN(Cc1ccc2nsnc2c1)Cc1nc(Cc2cccc(F)c2)no1
InChIKey: IDTFXHFSLSFWRM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 369.43, ALogP 3.44, HBA 7, HBD 0, PSA 67.94, QED 0.52
Compound (SMILES): COc1ccc(/C=C/c2nc3ccccc3n2Cc2ccccc2OC)cc1
InChIKey: CNLHXGLUVCVAQE-DTQAZKPQSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 370.45, ALogP 5.27, HBA 4, HBD 0, PSA 36.28, QED 0.46
Compound (SMILES): CCC(C)NC(=O)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1
InChIKey: OMGFROOVPALWER-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 404.52, ALogP 2.63, HBA 6, HBD 2, PSA 101.05, QED 0.63
Compound (SMILES): CCN(C(=O)c1cnc(OC)cc1C(F)(F)F)c1ccc(Cl)cc1
InChIKey: IAFPULMLUMKOCF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 358.75, ALogP 4.43, HBA 3, HBD 0, PSA 42.43, QED 0.81
Compound (SMILES): COc1cc(Cl)c(NC(=O)CN(C)S(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCC4)c(OC)c1
InChIKey: GRDOFAOYDCULIJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 492, ALogP 3.98, HBA 5, HBD 2, PSA 100.73, QED 0.52
Compound (SMILES): CCC1=NN(C(=O)c2ccc(Cl)cc2)C(O)(c2ccc(C)cc2)C1
InChIKey: UCYWDXGWUDLHAW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 342.83, ALogP 4.11, HBA 3, HBD 1, PSA 52.9, QED 0.91
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.O=C1C(c2ccccn2)=[N+]([O-])c2ccccc21
InChIKey: MMPTYEXNPWSTOR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 224.22, ALogP 1.91, HBA 3, HBD 0, PSA 56.03, QED 0.55
Compound (SMILES): CNc1nc(C)c(C(=O)c2ccc(Cl)cc2)s1
InChIKey: RVTRBHKSNICIGR-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 266.75, ALogP 3.38, HBA 4, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): C[C@@H]1C(c2cccc(Cl)c2)=NN(c2ccccc2)[C@H]1C(=O)N1CCOC1=O
InChIKey: OCOVUQXMZLDEFH-FZKQIMNGSA-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 383.84, ALogP 3.55, HBA 5, HBD 0, PSA 62.21, QED 0.81
Compound (SMILES): CCN(CCNC(=O)Cn1cc2c(n1)CCCC2)c1ccccc1
InChIKey: QXBMUUXBLZDAEY-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 326.44, ALogP 2.4, HBA 4, HBD 1, PSA 50.16, QED 0.85
Compound (SMILES): Cc1cc(=O)n2nc(N3CCCC(C(=O)N4CCOCC4)C3)sc2n1
InChIKey: OGHOUNGKCYALAC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 363.44, ALogP 0.53, HBA 8, HBD 0, PSA 80.04, QED 0.77
Compound (SMILES): Cc1ccc(Cn2ccc(C3CC3)n2)cc1
InChIKey: AGJUNHBAUBTSLE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 212.3, ALogP 3.12, HBA 2, HBD 0, PSA 17.82, QED 0.76
Compound (SMILES): CCOC(=O)C1CCC(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: JJEUZWJFYGPQQK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 518.89, ALogP 6.21, HBA 4, HBD 0, PSA 63.68, QED 0.39
Compound (SMILES): COC(=O)c1cccc2nc3c(C(C)O)cccc3nc12
InChIKey: CMJFOBNRYRSQGE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.3, ALogP 2.62, HBA 5, HBD 1, PSA 72.31, QED 0.58
Compound (SMILES): COc1ccc(CCNC(=O)CCc2c(C)c3ccc(O)c(C)c3oc2=O)cc1
InChIKey: SONNQRMZSSDQJK-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 395.46, ALogP 3.42, HBA 5, HBD 2, PSA 88.77, QED 0.6
Compound (SMILES): CC(C)NC(=O)CSc1nnc(C2CC2)n1-c1ccccc1
InChIKey: ZOSSUUJQRZAMLH-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 316.43, ALogP 2.76, HBA 5, HBD 1, PSA 59.81, QED 0.83
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)C2c2ccccn2)cc1
InChIKey: LUWCOMWXHQHAPJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 366.37, ALogP 2.75, HBA 6, HBD 1, PSA 96.8, QED 0.82
Compound (SMILES): CCC(C)S(=O)(=O)c1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1
InChIKey: NTEYDEZXIAKUDN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.53, ALogP 3.81, HBA 7, HBD 0, PSA 94.31, QED 0.61
Compound (SMILES): O=C(CN1C(=O)C2CC=C(Cl)CC2C1=O)Nc1ccc(C(=O)O)cc1
InChIKey: ICFWUFHDPVWIRQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 362.77, ALogP 1.84, HBA 4, HBD 2, PSA 103.78, QED 0.8
Compound (SMILES): COc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)NCCN3CCOCC3)ccc2c1=O
InChIKey: KWKJDURCVUDDMC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 454.55, ALogP 2.18, HBA 7, HBD 2, PSA 88.59, QED 0.53
Compound (SMILES): Cc1nc(S)c(C#N)c(-c2ccco2)c1C(=O)N(C)C
InChIKey: PCDKYPPLWKROQV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.34, ALogP 2.51, HBA 5, HBD 1, PSA 70.13, QED 0.86
Compound (SMILES): CCCC1CCC(C(=O)n2nc(N)c3cc4ccc(OC)cc4nc32)CC1
InChIKey: UIXHYDKMIKUYSW-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 366.47, ALogP 4.42, HBA 6, HBD 1, PSA 83.03, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)CN(C)C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1
InChIKey: OGXHOBRDVZAVHV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 432.4, ALogP 4.68, HBA 4, HBD 1, PSA 71.78, QED 0.61
Compound (SMILES): COc1ccccc1OCCC(=O)OCC(=O)NC(=O)NC(C)(C)C
InChIKey: OLHNVLQCNGLLHV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.39, ALogP 1.63, HBA 6, HBD 2, PSA 102.96, QED 0.72
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(Cc3ccccc3)s2)cc1
InChIKey: MIKJAFBJPCTOKL-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 402.5, ALogP 2.63, HBA 6, HBD 1, PSA 92.26, QED 0.68
Compound (SMILES): COc1ccc(Nc2oc(-c3ccccc3Cl)nc2C#N)cc1
InChIKey: RXBBQCAWCVEWFQ-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 325.76, ALogP 4.62, HBA 5, HBD 1, PSA 71.08, QED 0.76
Compound (SMILES): CCC(c1c(C)noc1O)c1c(C)noc1O
InChIKey: OIDMPWRDAYYEJX-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 238.24, ALogP 2.23, HBA 6, HBD 2, PSA 92.52, QED 0.85
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(N2CCCC2)cc1
InChIKey: CPKIBIQUFHPXTO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 246.35, ALogP 3.27, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NC1CCCC1)c1cc(-c2ccc(Cl)cc2Cl)on1
InChIKey: INGNTKMAQQRVRF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 325.2, ALogP 4.32, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): CCN(CC)c1ccc([N+](=O)[O-])cc1C(=O)O
InChIKey: GFWRJXGWOSGFEZ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 238.24, ALogP 2.14, HBA 4, HBD 1, PSA 83.68, QED 0.63
Compound (SMILES): C[C@H]1Cc2c(-c3ccccc3)nc3c(c2CO1)CN(S(=O)(=O)c1ccc(Cl)c2nonc12)CC3
InChIKey: IWCBRSXOJBFGIA-AWEZNQCLSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 496.98, ALogP 4.15, HBA 7, HBD 0, PSA 98.42, QED 0.42
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1c2ccccc2Oc2nc3ccccc3nc21
InChIKey: YYTGPIRGEJLTHD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.85, ALogP 4.92, HBA 5, HBD 0, PSA 72.39, QED 0.47
Compound (SMILES): CCCn1c(O)c(C#N)c(C)c(CN2CCCC(C)C2)c1=O
InChIKey: QCHBOQHRGXSTIX-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 303.41, ALogP 2.38, HBA 5, HBD 1, PSA 69.26, QED 0.93
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccccc1NS(C)(=O)=O
InChIKey: QDFFXPSGOITANH-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 348.38, ALogP 2.1, HBA 5, HBD 2, PSA 101.57, QED 0.81
Compound (SMILES): Cc1c(CCC(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c(=O)oc2cc3oc4c(c3cc12)CCCC4
InChIKey: UFSOZYKZIKZDGN-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 513.59, ALogP 5.3, HBA 5, HBD 1, PSA 100.96, QED 0.36
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3cccc(Cl)c3)cc12
InChIKey: PTILRIHWSJUZBH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 367.86, ALogP 5.3, HBA 4, HBD 1, PSA 46.92, QED 0.53
Compound (SMILES): O=C(CSc1ccccc1C(=O)N1CCCCC1)NCC1CCCCC1
InChIKey: ZUTLTYLGQMZNGR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 374.55, ALogP 4.1, HBA 3, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): CC(C)c1cc(NCC2CCCO2)n2c(nc3ccccc32)c1C#N
InChIKey: YGCYWUNZOBNWJZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.42, ALogP 4.07, HBA 5, HBD 1, PSA 62.35, QED 0.78
Compound (SMILES): CCCNC(=O)c1cc2ccccc2c(=O)o1
InChIKey: PHZLPPXHFATYTA-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 231.25, ALogP 1.93, HBA 3, HBD 1, PSA 59.31, QED 0.88
Compound (SMILES): CCc1ccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCCC4)nn3)c2C)cc1
InChIKey: CXARMXCCKPJERM-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 418.55, ALogP 4.01, HBA 6, HBD 1, PSA 75.94, QED 0.63