lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCSc1ccccc1C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C
InChIKey: KVJBPXXDWSUHBO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.44, ALogP 3.24, HBA 5, HBD 1, PSA 56.03, QED 0.74
Compound (SMILES): CCOC(=O)c1oc2cc(OC(C)=O)ccc2c(=O)c1-c1ccc(OC)c(OC)c1
InChIKey: XMJRAUXNLOKPCM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 412.39, ALogP 3.58, HBA 8, HBD 0, PSA 101.27, QED 0.45
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1
InChIKey: NPPGLACOGCEOJW-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 397.46, ALogP 2.81, HBA 7, HBD 2, PSA 98.14, QED 0.6
Compound (SMILES): CCN(CC)CCOc1ccccc1C(C)=O.O=C(O)C(=O)O
InChIKey: XACLYWOSESURLI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 235.33, ALogP 2.61, HBA 3, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C1=NN(c2cccc(C)c2)C(=O)CC1
InChIKey: BBNZHXKBNVACLB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 480.57, ALogP 3.75, HBA 7, HBD 1, PSA 92.7, QED 0.62
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CSc1nnc2[nH]c(=O)cc(-c3ccccc3)n12
InChIKey: WXBOTKKNNAEBOK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 441.9, ALogP 3.48, HBA 7, HBD 2, PSA 101.38, QED 0.44
Compound (SMILES): CCc1cccc(C)c1NC(=O)CC1Oc2ccc(C)cc2NC1=O
InChIKey: UBGPJFDPLBTMRI-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 338.41, ALogP 3.59, HBA 3, HBD 2, PSA 67.43, QED 0.9
Compound (SMILES): CCN1CCCC1Cn1cnc2c3cc(OC)ccc3nc-2c1O
InChIKey: GIRLNIIBMROQRT-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 326.4, ALogP 2.73, HBA 6, HBD 1, PSA 63.41, QED 0.8
Compound (SMILES): Cc1ccccc1NC(=O)NC1(C(=O)NCCCN2CCOCC2)CCCCC1
InChIKey: MUZXGJLONJCXCK-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 402.54, ALogP 2.66, HBA 4, HBD 3, PSA 82.7, QED 0.61
Compound (SMILES): CCCOc1ccc(CNC(=O)Cn2c(=O)oc3ccccc32)cc1
InChIKey: YSWYSHVBUPIISL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.38, ALogP 2.7, HBA 5, HBD 1, PSA 73.47, QED 0.72
Compound (SMILES): CCCCc1nc2cc(C(=O)NCc3nccn3CC)ccc2o1
InChIKey: QXINAFBITXHBAJ-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 326.4, ALogP 3.32, HBA 5, HBD 1, PSA 72.95, QED 0.72
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccccc2SC)cc1
InChIKey: XOBJYPJAINPZLL-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 323.44, ALogP 3.61, HBA 4, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CCOC(=O)CNC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: OAGRRASZQUUOLW-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 334.8, ALogP 2.92, HBA 3, HBD 2, PSA 71.19, QED 0.84
Compound (SMILES): COc1ccc(N2C(=O)CC(N3CCN(c4ccc(S(C)(=O)=O)cc4)CC3)C2=O)cc1
InChIKey: ORRXDXJQSZTCHS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 443.53, ALogP 1.55, HBA 7, HBD 0, PSA 87.23, QED 0.65
Compound (SMILES): Clc1ccc(CCNCc2ccncc2)c(Cl)c1.O=C(O)C(=O)O
InChIKey: MFIIQVVKGWWSTD-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 281.19, ALogP 3.72, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): COC(=O)c1c(C)[nH]c(C(=O)/C=C/c2cccc(Cl)c2)c1C
InChIKey: SSVIORHZXIQVDF-BQYQJAHWSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 317.77, ALogP 3.97, HBA 3, HBD 1, PSA 59.16, QED 0.53
Compound (SMILES): O=C(Nc1c2n(c(=S)n(-c3ccccc3)c1=O)CCCCC2)c1ccccc1
InChIKey: NJWCMTOFEKJDFK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.5, ALogP 4.35, HBA 5, HBD 1, PSA 56.03, QED 0.68
Compound (SMILES): COc1ccc(CC(=N)NOC(=O)C(c2ccccc2)c2ccccc2)cc1OC
InChIKey: XCZIGMLXKQSUAY-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 404.47, ALogP 4.1, HBA 5, HBD 2, PSA 80.64, QED 0.35
Compound (SMILES): C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)C2c2cccnc2)cc1
InChIKey: WTQUFCWFBJHLSQ-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 394.43, ALogP 2.87, HBA 6, HBD 1, PSA 88.96, QED 0.52
Compound (SMILES): O=C(O)C(=O)O.c1ccc(-c2ccccc2OCCCN2CCCCC2)cc1
InChIKey: RXDLRYGYWTVNQO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 295.43, ALogP 4.61, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): Cc1c(NCc2cc(Cl)cc(Cl)c2O)c(=O)n(-c2ccccc2)n1C
InChIKey: WZSRQXOFFNGVLZ-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 378.26, ALogP 4.11, HBA 5, HBD 2, PSA 59.19, QED 0.72
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)Nc1ccc2c(c1)OCO2
InChIKey: NTFDHJOIJCPNRP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 296.33, ALogP 3.55, HBA 3, HBD 2, PSA 59.59, QED 0.89
Compound (SMILES): COc1ccccc1OCCNC(=O)CN1C(=O)NC2(CCCC2)C1=O
InChIKey: GPZZQGYDYHJNJB-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 361.4, ALogP 1.05, HBA 5, HBD 2, PSA 96.97, QED 0.56
Compound (SMILES): CN(C)c1ccc(NC(=O)CN2CCC(N3CCCCC3)CC2)cc1.O=C(O)C(=O)O
InChIKey: FGJRMHHGATZHHT-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 344.5, ALogP 2.64, HBA 4, HBD 1, PSA 38.82, QED 0.89
Compound (SMILES): C=CCNC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12
InChIKey: ZJUXXIKUGRUCCR-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 347.38, ALogP 2.72, HBA 6, HBD 2, PSA 98.97, QED 0.54
Compound (SMILES): CN(C(=O)c1ccc(NC(=O)c2ccco2)cc1)c1ccccc1
InChIKey: SMGFONHDSCMGHG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.35, ALogP 3.81, HBA 3, HBD 1, PSA 62.55, QED 0.79
Compound (SMILES): O=C(CN1C(=O)c2cccc3cccc1c23)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: FGJIYYNXDMRLCF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 429.48, ALogP 2.87, HBA 5, HBD 0, PSA 62.32, QED 0.64
Compound (SMILES): CCCCNC(=O)c1sc2ncnc(N3CCc4ccccc4C3)c2c1C
InChIKey: LLCUUEOFKKITPL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.52, ALogP 4.09, HBA 5, HBD 1, PSA 58.12, QED 0.68
Compound (SMILES): CCOc1ccc(CCNC(=O)COC(=O)c2ccc(C)s2)cc1OCC
InChIKey: BTWKABLWYZGEEZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 391.49, ALogP 3.37, HBA 6, HBD 1, PSA 73.86, QED 0.63
Compound (SMILES): CC1(C)CN=C(Nc2ccc(F)c(Cl)c2)S1
InChIKey: IAYUATXCCKOIKM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 258.75, ALogP 3.77, HBA 3, HBD 1, PSA 24.39, QED 0.83
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)Nc1ccccc1NS(=O)(=O)c1cccs1
InChIKey: GGJANEQCSWAHCF-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 457.36, ALogP 4.87, HBA 5, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): COCCCNc1nnc(Cc2ccc(Cl)cc2)c(O)n1
InChIKey: XIAQJXUSXCJLRG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 308.77, ALogP 2.27, HBA 6, HBD 2, PSA 80.16, QED 0.76
Compound (SMILES): Cn1nc(C(F)(F)F)c(-c2ccccc2)c1N
InChIKey: KCCKFLAAEZFOPE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 241.22, ALogP 2.69, HBA 3, HBD 1, PSA 43.84, QED 0.83
Compound (SMILES): CCN(CC)CCOc1ncnc2c1oc1ccccc12
InChIKey: NMOQFBBKVZLSIJ-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 285.35, ALogP 3.1, HBA 5, HBD 0, PSA 51.39, QED 0.7
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)no1
InChIKey: JMWBJHLWLPRMPN-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 456.31, ALogP 4.11, HBA 6, HBD 2, PSA 110.53, QED 0.55
Compound (SMILES): CCCCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4cccc(Cl)c4)c3)nc2s1
InChIKey: GRPRZXYNDAZFMG-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 496.98, ALogP 4.76, HBA 8, HBD 1, PSA 102.66, QED 0.35
Compound (SMILES): Brc1cnc(N2CCCCC2)nc1N1CCOCC1
InChIKey: XQANCKWVNBQZJI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.23, ALogP 2.07, HBA 5, HBD 0, PSA 41.49, QED 0.83
Compound (SMILES): COC(=O)c1ccc(OCCOc2ccc(C(=O)OC)cc2)cc1
InChIKey: BBCJQHYOGQEOAA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 330.34, ALogP 2.72, HBA 6, HBD 0, PSA 71.06, QED 0.57
Compound (SMILES): Fc1ccc2[nH]c(C3CCCCN3Cc3nc(CC4CC4)no3)nc2c1
InChIKey: BMJFRVJMYXHKEK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 355.42, ALogP 3.76, HBA 5, HBD 1, PSA 70.84, QED 0.75
Compound (SMILES): Cc1cc(C)nc(NC2=NCC(=O)N2c2ccc(F)c(Cl)c2)n1
InChIKey: ZCLHPPBTVIEWFP-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 333.75, ALogP 2.7, HBA 5, HBD 1, PSA 70.48, QED 0.92
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccccn3)CC2)cc1
InChIKey: AVFZKEVCVCSCJE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 388.49, ALogP 1.36, HBA 5, HBD 0, PSA 73.82, QED 0.77
Compound (SMILES): COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(OC(C)C)cc2)c1
InChIKey: CUZFXXGXCXXBDQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 444.49, ALogP 5.73, HBA 5, HBD 2, PSA 89.8, QED 0.38
Compound (SMILES): O=C(Nc1nnc(-c2ccccn2)o1)c1ccc(Br)cc1
InChIKey: DBSVFOFEGIHFRV-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 345.16, ALogP 3.15, HBA 5, HBD 1, PSA 80.91, QED 0.79
Compound (SMILES): CCS(=O)(=O)N1CCc2cc(C(=O)NCc3ccc(Cl)cc3)ccc21
InChIKey: ASBPXGXIESIUNC-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 378.88, ALogP 2.98, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): CCOC(=O)C1CCN(c2ncnc3c2nnn3Cc2ccccc2Cl)CC1
InChIKey: XJVYDOSGSIHOKK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 400.87, ALogP 2.7, HBA 8, HBD 0, PSA 86.03, QED 0.61
Compound (SMILES): O=S(=O)(c1ccc2nc(N3CCN(c4ccc(F)cc4)CC3)ccc2c1)N1CCCCC1
InChIKey: HBOOSIXVESFTQG-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 454.57, ALogP 3.88, HBA 5, HBD 0, PSA 56.75, QED 0.6
Compound (SMILES): COc1ccc(C)cc1-n1nnnc1SCc1nc(O)c2ccccc2n1
InChIKey: GEBIBANBTRFEGF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.43, ALogP 2.92, HBA 9, HBD 1, PSA 98.84, QED 0.53
Compound (SMILES): CN1CCCC(OC(=O)c2ccccc2Br)C1.Cl
InChIKey: PAKLGCARESDLTR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 298.18, ALogP 2.7, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COC(=O)c1cccc(C(=O)Oc2cccc(Br)c2)n1
InChIKey: SAPZJFWLDVJELP-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.14, ALogP 2.85, HBA 5, HBD 0, PSA 65.49, QED 0.64
Compound (SMILES): CC(C)COC(=O)NCCCOC(=O)Nc1ccccc1
InChIKey: HCVPESVJTSRSNM-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 294.35, ALogP 3.01, HBA 4, HBD 2, PSA 76.66, QED 0.76
Compound (SMILES): O=[N+]([O-])c1ccc(C2CN=C(Nc3ccccc3)S2)cc1
InChIKey: NDDIFCAPHPKLIU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 299.36, ALogP 3.85, HBA 5, HBD 1, PSA 67.53, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3ccccc3n2)cc1
InChIKey: XFJJGEIKODBFGJ-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 298.37, ALogP 3.34, HBA 3, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)CSC2=Nc3ccccc3C3CC=NN23)cc1
InChIKey: LIUBRVKLSBHUPW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 436.54, ALogP 4.75, HBA 7, HBD 1, PSA 83.36, QED 0.5
Compound (SMILES): CCC(=O)Nc1c2c(nn1-c1ccc(C)cc1C)CSC2
InChIKey: OCEYGHBWKIPNAZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 301.42, ALogP 3.58, HBA 4, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(N2CCNCC2)c2ccccc2n1
InChIKey: AVSMVCCWSJPHSJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.37, ALogP 3.73, HBA 4, HBD 1, PSA 41.05, QED 0.76
Compound (SMILES): O=C(OCc1c(Cl)nc2sccn12)c1cc2c(s1)CCCC2
InChIKey: DOTUIJMEQQTINN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.87, ALogP 4.35, HBA 6, HBD 0, PSA 43.6, QED 0.66
Compound (SMILES): COCCCNC(=O)c1cccc(OC)c1OC
InChIKey: YBSNPDVEOBHBDC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 253.3, ALogP 1.47, HBA 4, HBD 1, PSA 56.79, QED 0.75
Compound (SMILES): COc1cc(CNC(=O)C2CCCC2)cc(OC)c1OC
InChIKey: KHDRKRCNJUPNCC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 293.36, ALogP 2.52, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): CC(=O)O[C@@H]1CC(C)=C2[C@H]1[C@H](C)CC[C@H]2/C=C(\C)C(=O)O
InChIKey: VBBXZFLAYWAXSK-HYJCDKNOSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.38, ALogP 3.33, HBA 3, HBD 1, PSA 63.6, QED 0.49
Compound (SMILES): CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1
InChIKey: BOKIJEQYJIVZPJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 306.39, ALogP 3.75, HBA 5, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): CC(C)C[C@H](N)c1nnc(S(=O)(=O)Cc2cccc(F)c2)o1.Cl
InChIKey: RZMOMMCYDXYKQK-YDALLXLXSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.38, ALogP 2.23, HBA 6, HBD 1, PSA 99.08, QED 0.87
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)/C=C/c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)cc1
InChIKey: OZLDOJFQWSKNLL-NYYWCZLTSA-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 483.59, ALogP 2.27, HBA 6, HBD 0, PSA 87.23, QED 0.46
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc4c(c3)N(Cc3ccc(F)cc3)C(=O)c3ccccc3[S+]4[O-])CC2)cc1
InChIKey: UTTZBCJOKZVWSU-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 569.66, ALogP 5.12, HBA 5, HBD 0, PSA 76.15, QED 0.31
Compound (SMILES): COC(=O)Cn1c(C(=O)N2CCCC2)cc2c1C[C@H]1CN(C(=O)c3ccccc3)[C@@](Cc3ccc(F)cc3)(C(=O)OC)[C@@H]21
InChIKey: BFFRNZIJUCEFRA-CUDUBCGHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 587.65, ALogP 3.6, HBA 7, HBD 0, PSA 98.15, QED 0.39
Compound (SMILES): COc1ccc([C@]23Cc4ccccc4[C@H](O2)c2c(cc(-c4ccccc4)oc2=O)O3)cc1
InChIKey: XKFOKEDGBLGUGQ-BDYUSTAISA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 424.45, ALogP 5.22, HBA 5, HBD 0, PSA 57.9, QED 0.45
Compound (SMILES): Cc1cc(NC(=O)c2ccccc2O)nc(C)n1
InChIKey: CZKYTNHOHJZWIE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 243.27, ALogP 2.05, HBA 4, HBD 2, PSA 75.11, QED 0.85
Compound (SMILES): CN=C(S)NNC(=O)c1ccccc1Cl
InChIKey: UKIBSYDNANYUAR-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 243.72, ALogP 1.49, HBA 2, HBD 3, PSA 53.49, QED 0.3
Compound (SMILES): CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c(=O)[nH]c1=O
InChIKey: MDBGTEIZIRGLQY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 527.58, ALogP 0.37, HBA 9, HBD 2, PSA 157.03, QED 0.45
Compound (SMILES): COc1cc2cc(CCCOC(=O)c3ccco3)oc(=O)c2cc1OC
InChIKey: SBTIHWTYELTDOQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 358.35, ALogP 3.19, HBA 7, HBD 0, PSA 88.11, QED 0.47
Compound (SMILES): CN(C)C(S)=Nc1ccc(Cc2ccncc2)cc1
InChIKey: JXLAEONSFKDPQW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 271.39, ALogP 3.15, HBA 2, HBD 1, PSA 28.49, QED 0.53
Compound (SMILES): CC(=O)c1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccco2)cc1
InChIKey: RFTBJNRMPXYCGA-XMHGGMMESA-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 374.4, ALogP 3.89, HBA 4, HBD 2, PSA 88.41, QED 0.51
Compound (SMILES): COc1ccc(C2CCCN2C(S)=Nc2c(C)cccc2C)cc1OC
InChIKey: ZWDURCJHNUNHFH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 370.52, ALogP 5.08, HBA 3, HBD 1, PSA 34.06, QED 0.46
Compound (SMILES): CCCN1Cc2cccc(C(=O)Nc3ccc4c(c3)OCCO4)c2C1=O
InChIKey: NGWAAWDMDIUZRU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.39, ALogP 3.08, HBA 4, HBD 1, PSA 67.87, QED 0.92
Compound (SMILES): CC(C)C(=O)Nc1ccc(C(=O)CSc2nnc(C3CC3)n2C2CC2)cc1
InChIKey: MHWREKSIKKHDMT-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 384.51, ALogP 4.06, HBA 6, HBD 1, PSA 76.88, QED 0.55
Compound (SMILES): COc1ccc(NCC(O)COc2ccc(C(C)(C)C)cc2)cc1
InChIKey: REVOZCGJKCUAST-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 329.44, ALogP 3.84, HBA 4, HBD 2, PSA 50.72, QED 0.81
Compound (SMILES): CCCc1nnc2n1N=C(c1ccc(-c3cc(Cl)ccc3Cl)o1)CS2
InChIKey: VKEOAIOUYWQJCK-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 393.3, ALogP 5.16, HBA 6, HBD 0, PSA 56.21, QED 0.61
Compound (SMILES): O=C(CSc1nccc(O)n1)N1CCN(c2ccccc2)CC1
InChIKey: FWRUJZWJXWFDSS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.41, ALogP 1.62, HBA 6, HBD 1, PSA 69.56, QED 0.68
Compound (SMILES): CCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(OC(F)F)cc3)nnc2n1
InChIKey: PIJZJELIZYMQIB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 438.46, ALogP 2.72, HBA 10, HBD 3, PSA 118.36, QED 0.41
Compound (SMILES): Cc1sc2ncn(CC(=O)N(CC(=O)NC3CCCC3)Cc3cccs3)c(=O)c2c1C
InChIKey: MKYVUVYFYJJXPX-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 458.61, ALogP 3.22, HBA 7, HBD 1, PSA 84.3, QED 0.59
Compound (SMILES): COc1cc(CNCc2c[nH]c3ccccc23)cc(OC)c1
InChIKey: IJQBHXLFMUPLIO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 296.37, ALogP 3.47, HBA 3, HBD 2, PSA 46.28, QED 0.73
Compound (SMILES): O=S(=O)(NCc1cccc(Br)c1)c1ccc(-c2ccc(O)nn2)s1
InChIKey: GWNYFKPXWIQKJQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 426.32, ALogP 3.15, HBA 6, HBD 2, PSA 92.18, QED 0.65
Compound (SMILES): CCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(Cc1cccc(OC)c1)C3
InChIKey: DNCVKGUDULBZBL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 385.85, ALogP 4.37, HBA 5, HBD 0, PSA 51.91, QED 0.62
Compound (SMILES): Cc1ccc(-c2cc3ncc(C#N)c(N)n3n2)cc1
InChIKey: XTPCOUNRXMKACF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 249.28, ALogP 2.16, HBA 5, HBD 1, PSA 80, QED 0.72
Compound (SMILES): COCCCn1cc(C(=O)c2ccccc2OCC(=O)Nc2cccc(F)c2)cc(C#N)c1=O
InChIKey: ZTXLXXVVEQHYAB-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 463.47, ALogP 3.14, HBA 7, HBD 1, PSA 110.42, QED 0.37
Compound (SMILES): COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIKey: MNMVEWPWCMIJJM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 434.51, ALogP 1.45, HBA 6, HBD 1, PSA 94.17, QED 0.64
Compound (SMILES): C=C(C)C[C@@]1(C(=O)OCC)C(=O)Oc2ccc3ccccc3c2N1C
InChIKey: IOVUVPYDXDWBDG-HXUWFJFHSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.39, ALogP 3.46, HBA 5, HBD 0, PSA 55.84, QED 0.37
Compound (SMILES): CCOC(=O)C1=C(CSc2nc(-c3ccccc3)ccc2C#N)OC(N)=C(C#N)C1c1ccccc1
InChIKey: YBQROXDQYKERMV-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 494.58, ALogP 5.04, HBA 8, HBD 1, PSA 122.02, QED 0.36
Compound (SMILES): O=[N+]([O-])C12CNCN(CN(Cc3ccccc3)C1)C2
InChIKey: KJRQMNUUZYLTDG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 262.31, ALogP 0.34, HBA 5, HBD 1, PSA 61.65, QED 0.63
Compound (SMILES): CCOc1ccc(CCNC(=O)c2ccc(CNS(=O)(=O)c3ccccc3)cc2)cc1OCC
InChIKey: HHIUGJSJHAWHSM-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 482.6, ALogP 3.94, HBA 5, HBD 2, PSA 93.73, QED 0.41
Compound (SMILES): O=C(Nc1nc2c(s1)CCCC2)c1ccc2ncsc2c1
InChIKey: OXKQHTUQCDQRBK-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 315.42, ALogP 3.88, HBA 5, HBD 1, PSA 54.88, QED 0.78