lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(N(C(=O)c2csnn2)C(C(=O)NC2CCCC2)c2ccccn2)c(C)c1
InChIKey: DUARZLAWFRGWTM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 435.55, ALogP 4, HBA 6, HBD 1, PSA 88.08, QED 0.63
Compound (SMILES): CC(=O)Oc1c2c(c3c(c1CC=C(C)C)O[C@@]14C(=CC5CC1C(C)(C)OC4(C/C=C(\C)C(=O)O)C5=O)C3=O)OC(C)(CCC=C(C)C)C=C2
InChIKey: RIFZOYVQOFHOCS-WIKVJIRTSA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 670.8, ALogP 7.46, HBA 8, HBD 1, PSA 125.43, QED 0.12
Compound (SMILES): Cc1ccc2cc(CCNC(=O)CCCc3ccccc3)c(O)nc2c1
InChIKey: TWVZKHORFLOONY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 348.45, ALogP 3.93, HBA 3, HBD 2, PSA 62.22, QED 0.68
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)CCN(C(=O)OC(C)(C)C)C3)cc1
InChIKey: DFSIFHMIPZVNJS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 356.43, ALogP 3.52, HBA 6, HBD 1, PSA 76.58, QED 0.91
Compound (SMILES): CSc1cccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)c1
InChIKey: SOLYVHQIOWOOLT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.84, ALogP 3.43, HBA 4, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): C=CCn1c(S)nnc1-c1ccccc1F
InChIKey: NJNBIKPYOFXWET-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 2505.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 235.29, ALogP 2.56, HBA 4, HBD 1, PSA 30.71, QED 0.65
Compound (SMILES): CCC(=O)N1CCc2cc(-c3csc(NC(=O)c4ccco4)n3)ccc21
InChIKey: BPPUUWBBFKGZJS-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 367.43, ALogP 3.95, HBA 5, HBD 1, PSA 75.44, QED 0.76
Compound (SMILES): CCOC(=O)C(CC)Sc1[nH]cnc2ncnc1-2
InChIKey: HNCRQQNMLJEWID-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 266.33, ALogP 1.74, HBA 6, HBD 1, PSA 80.76, QED 0.5
Compound (SMILES): O=C1NC2(CCCCCC2)C(=O)N1Cc1c(F)cccc1Cl
InChIKey: YBLYYISEQQRAGS-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 324.78, ALogP 3.62, HBA 2, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): Cn1c(SCC(=O)c2ccccc2F)nnc1C1CC1
InChIKey: JVFCAJIAQWZFLI-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 291.35, ALogP 2.81, HBA 5, HBD 0, PSA 47.78, QED 0.63
Compound (SMILES): CCc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1
InChIKey: CLIKVKNRVFGNSJ-UHFFFAOYSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput screening assay for inhibitors of kruppel-like factor 5 (KLF5). (Class of assay: confirmatory) [Related pubchem assays: 1700 (Primary screen.), 1834 (Confirmation screen.), 1905 (Counterscreen.), 1858 (Summary AID.)]
Measurement: IC50 = 2831 nM (pChEMBL 5.550000190734863)
Descriptors: MW 265.32, ALogP 3.38, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C1CCCc2nc3c(cc21)C(O)Oc1ccccc1-3
InChIKey: JSIPAJVRNIRAKZ-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 267.28, ALogP 2.65, HBA 4, HBD 1, PSA 59.42, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NC(C)c2cccs2)cc1
InChIKey: UMXNUKDQQZKBSL-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 410.56, ALogP 3.33, HBA 5, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): CCS(=O)(=O)NCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIKey: BWCJSOMIJBERBQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 415.91, ALogP 2.71, HBA 6, HBD 1, PSA 89.24, QED 0.69
Compound (SMILES): COc1ccc(C2(NC(C)=O)CCN(C(=O)c3cccs3)CC2)cc1
InChIKey: DPOUTLZAMRELBY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 358.46, ALogP 3.02, HBA 4, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): O=C(Nc1nnc(SCC(=O)N2CCOCC2)s1)c1ccccc1
InChIKey: ZRGNCKMZPPIADI-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 364.45, ALogP 1.74, HBA 7, HBD 1, PSA 84.42, QED 0.64
Compound (SMILES): CCN(Cc1ccccc1)Cc1cc(OC)cc(OC)c1
InChIKey: BSQNOQLVXXULDR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 285.39, ALogP 3.73, HBA 3, HBD 0, PSA 21.7, QED 0.77
Compound (SMILES): COc1cc(Cl)c([C@@H]2C[C@H]3CN(c4ccccc4)C(=O)[C@]34CCCN24)cc1OC
InChIKey: FMIOICWXUCTDAW-FOMLIJIXSA-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 412.92, ALogP 4.3, HBA 4, HBD 0, PSA 42.01, QED 0.75
Compound (SMILES): COC(=O)CN(C)C(=O)c1ccccc1OC1CCN(S(C)(=O)=O)CC1
InChIKey: WKMCUGLXUCYPJY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 384.45, ALogP 0.73, HBA 6, HBD 0, PSA 93.22, QED 0.67
Compound (SMILES): CCC(C)[C@H](N)c1nnc(SCC(=O)c2ccc(Cl)cc2)o1
InChIKey: ABQUFQQMQCPHOH-NCWAPJAISA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 339.85, ALogP 3.74, HBA 6, HBD 1, PSA 82.01, QED 0.61
Compound (SMILES): CCC(=O)N(CCC(c1ccccc1)c1ccco1)Cc1cccs1
InChIKey: BTYXSRHXMLWYOT-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 353.49, ALogP 5.3, HBA 3, HBD 0, PSA 33.45, QED 0.55
Compound (SMILES): CCCn1c(NCc2ccc(N(C)C)cc2)nc2ccccc21
InChIKey: YHEZQYCBLMNURC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 308.43, ALogP 4.12, HBA 4, HBD 1, PSA 33.09, QED 0.74
Compound (SMILES): COc1ccccc1C(=O)NNC(=O)C(=O)Nc1ccc(C)c(Cl)c1
InChIKey: BMGATFSLNOYZBW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 361.79, ALogP 2.06, HBA 4, HBD 3, PSA 96.53, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Cc2ccccc2)c2nonc12
InChIKey: PVMUCEMCWMKDMP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.3, ALogP 2.1, HBA 7, HBD 0, PSA 116.2, QED 0.53
Compound (SMILES): COc1ccc(Cn2c(C3CC3)nc3ccc(NC(=O)c4cccnc4)cc3c2=O)cc1
InChIKey: YKCILYLPGRDSKO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.48, ALogP 3.98, HBA 6, HBD 1, PSA 86.11, QED 0.5
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](C(=O)OC)[C@@]5(CC)C=CCN6CC[C@]43[C@H]65)C2)C1
InChIKey: KUSGVVPSWLLOSB-OONPTPTISA-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 824.97, ALogP 3.38, HBA 12, HBD 3, PSA 171.17, QED 0.13
Compound (SMILES): O=C(NCc1ccco1)c1ccc(Cn2c(=O)c3sccc3n(Cc3ccc(F)cc3)c2=O)cc1
InChIKey: DDHYFHROBJVWHX-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 489.53, ALogP 3.98, HBA 7, HBD 1, PSA 86.24, QED 0.37
Compound (SMILES): O=C(NNC(=O)c1ccc(F)cc1F)c1ccc2c(c1)OCO2
InChIKey: SUKGEVJJSOZRHT-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 320.25, ALogP 1.77, HBA 4, HBD 2, PSA 76.66, QED 0.83
Compound (SMILES): COc1cc(NC(=S)N2CCc3ccccc3C2)cc(OC)c1
InChIKey: REAUTIJTYXXHDH-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 328.44, ALogP 3.46, HBA 3, HBD 1, PSA 33.73, QED 0.87
Compound (SMILES): COc1ccc(CN(CCCN2CCOCC2)C(=O)Nc2ccccc2)cc1OC
InChIKey: JGTSZZZMOHLHKB-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 413.52, ALogP 3.46, HBA 5, HBD 1, PSA 63.27, QED 0.68
Compound (SMILES): CCC(C(=O)c1ccccc1)N(C(=O)c1ccccc1Cl)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIKey: SUJOJAVRSNWKMQ-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 24332.36 nM (pChEMBL 4.610000133514404)
Descriptors: MW 462.93, ALogP 4.17, HBA 4, HBD 0, PSA 74.76, QED 0.37
Compound (SMILES): COC(=O)CSCC(=O)Nc1cc2c(cc1C(C)=O)OCO2
InChIKey: XPFGAVYFXXTYPA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.34, ALogP 1.46, HBA 7, HBD 1, PSA 90.93, QED 0.63
Compound (SMILES): O=C(Nc1cccnc1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIKey: CSHKQVKSCJFSDV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.36, ALogP 2.11, HBA 5, HBD 1, PSA 88.6, QED 0.85
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc(-c3ccc(O)nn3)o2)CC1
InChIKey: LYNLABPVOHCLNV-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 434.91, ALogP 2.91, HBA 7, HBD 1, PSA 99.77, QED 0.67
Compound (SMILES): CC(NC(=O)c1c(F)cccc1Cl)c1ccc(-n2ccnc2)cc1
InChIKey: LHWVLCBYPNXAKK-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 343.79, ALogP 4.16, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): Cc1ccc2nc(Nc3ccc4[nH]c(O)nc4c3)c(-n3nc(C)cc3C)nc2c1
InChIKey: PXYWXGIMQSDKDV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.43, ALogP 4.07, HBA 7, HBD 3, PSA 104.54, QED 0.43
Compound (SMILES): CCCCn1c(N)c(N(CC(C)C)C(=O)C2=NN(c3ccccc3)C(=O)CC2)c(=O)[nH]c1=O
InChIKey: ZMPYUOBTCVKRIF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 454.53, ALogP 2.09, HBA 7, HBD 2, PSA 133.86, QED 0.63
Compound (SMILES): COc1ccc(NCCC(O)c2ccc(Cl)cc2)cc1
InChIKey: BJXLDKJEHCTORC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 291.78, ALogP 3.88, HBA 3, HBD 2, PSA 41.49, QED 0.85
Compound (SMILES): Cn1cnnc1SCc1ccc(-c2ccc(Br)cc2)o1
InChIKey: MCTGWKMXZLTWAT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.24, ALogP 4.13, HBA 5, HBD 0, PSA 43.85, QED 0.66
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)C1=O
InChIKey: GGLAGGHAVVZWSQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 204.19, ALogP 0.26, HBA 3, HBD 1, PSA 66.48, QED 0.55
Compound (SMILES): COc1cc2ccccc2cc1C(=O)Nc1ccc(Br)cn1
InChIKey: JVUOBULPEOCTAQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 357.21, ALogP 4.26, HBA 3, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): COc1ccc(-c2nc(C[S+]([O-])CC(=O)NCCN3CCCCC3C)c(C)o2)cc1OC
InChIKey: DHVFMNFIHILANW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 463.6, ALogP 2.91, HBA 7, HBD 1, PSA 99.89, QED 0.54
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2)CCC1C1CCCC1
InChIKey: HHAGVJCSKKNXTJ-SDNWHVSQSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 258.34, ALogP 4.38, HBA 1, HBD 0, PSA 17.07, QED 0.72
Compound (SMILES): Cc1cccc(C)c1N1CCc2c[nH]nc21
InChIKey: BVAWPUMRTMTGLV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 213.28, ALogP 2.72, HBA 2, HBD 1, PSA 31.92, QED 0.79
Compound (SMILES): COC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1cccs1
InChIKey: VYDAZAKNQNRIFR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 322.41, ALogP 2.57, HBA 6, HBD 0, PSA 58.97, QED 0.79
Compound (SMILES): Cc1nc(C)c(C(=O)NNS(=O)(=O)c2ccccc2)s1
InChIKey: VOFJQFBNPKOIBS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.39, ALogP 1.38, HBA 5, HBD 2, PSA 88.16, QED 0.84
Compound (SMILES): COc1ccccc1NCC(=O)c1ccc(C)c(C)c1
InChIKey: UDKPYDJRHUBNCH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 269.34, ALogP 3.61, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3cccs3)CC2)c1
InChIKey: GKNSCHHILAMXLP-CMDGGOBGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 487.6, ALogP 4.26, HBA 7, HBD 1, PSA 101.74, QED 0.53
Compound (SMILES): Cc1cc(N)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: NTSHQXQHVLGYOP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 238.29, ALogP 2.6, HBA 4, HBD 1, PSA 56.21, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)c2ccccn2)cc1
InChIKey: BRCJAMLWPTZSER-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 228.25, ALogP 2.34, HBA 3, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(N)c2ccccc2n1.Cl
InChIKey: BTGTVBXGRKSMSX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.75, ALogP 3.62, HBA 5, HBD 2, PSA 73.06, QED 0.77
Compound (SMILES): NC(=O)c1nn(-c2ccccc2)c(=O)c2c(N)scc12
InChIKey: HGSCNPVHSJGFPO-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: Concentration-Response Counterscreen for Tau: Redox Active Inhibitors of Caspase-1. (Class of assay: confirmatory) [Related pubchem assays: 1460, 1468 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 286.32, ALogP 1.13, HBA 6, HBD 2, PSA 104, QED 0.74
Compound (SMILES): CCCCCCN1C=CC(=C/C=C(\C#N)C(=O)OCC)C=C1
InChIKey: PRNWBLHXIZNAER-RQZCQDPDSA-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 300.4, ALogP 3.85, HBA 4, HBD 0, PSA 53.33, QED 0.3
Compound (SMILES): Cc1ccc(Cn2c(=N)c(C(=O)NCc3ccco3)cc3c(=O)n4ccccc4nc32)cc1
InChIKey: MWQOUSHKYPZGHQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 439.48, ALogP 3.01, HBA 7, HBD 2, PSA 105.39, QED 0.41
Compound (SMILES): COc1ccc(N2CCN(C(c3ccc(F)cc3)c3sc4nc(-c5ccco5)nn4c3O)CC2)cc1
InChIKey: HXRXLNLWLDBYGV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 505.58, ALogP 4.82, HBA 9, HBD 1, PSA 79.27, QED 0.35
Compound (SMILES): COc1ccc(-c2cc(C(C)=O)c(C)n2CCC(=O)NCc2ccc(C)cc2)cc1
InChIKey: SPUZCYBRZGZTEM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 404.51, ALogP 4.69, HBA 4, HBD 1, PSA 60.33, QED 0.55
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)O)c(C)n1
InChIKey: YFTHYBONGWTVCK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 201.25, ALogP 1.25, HBA 3, HBD 1, PSA 67.26, QED 0.69
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cc1)C1CC(c2cccc(F)c2)=NO1
InChIKey: MELDEVMBXOXRLP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 366.31, ALogP 3.65, HBA 3, HBD 1, PSA 50.69, QED 0.84
Compound (SMILES): Cc1ccc(N(CC(=O)NC2CCCCC2)C(=O)c2ccc(C)s2)cc1
InChIKey: XPWFDGHFXFWRDN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.52, ALogP 4.46, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): CCc1ccc(C(=O)c2cnc3ccc(F)cc3c2S(=O)(=O)c2ccccc2)cc1
InChIKey: ZSQLBAXJSKEMHL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.48, ALogP 5, HBA 4, HBD 0, PSA 64.1, QED 0.43
Compound (SMILES): CC(C)NC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)O
InChIKey: WECRAQBVMVLLQX-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 338.36, ALogP 2.94, HBA 5, HBD 2, PSA 92.43, QED 0.79
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIKey: ZORVKOINJWFODK-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 77670 nM (pChEMBL 4.110000133514404)
Descriptors: MW 435.87, ALogP 5.25, HBA 5, HBD 0, PSA 85.04, QED 0.4
Compound (SMILES): CCOC(=O)C1(C)NC(c2ccc(OC)c(OC)c2)C2C(=O)N(CC)C(=O)C21
InChIKey: XQZKNJIEACGSIK-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 390.44, ALogP 1.29, HBA 7, HBD 1, PSA 94.17, QED 0.58
Compound (SMILES): Cc1cccc(C)c1N(CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)S(C)(=O)=O
InChIKey: VEBSCVIZMXGCBF-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 2795.06 nM (pChEMBL 5.550000190734863)
Descriptors: MW 458.97, ALogP 5.15, HBA 4, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)N(CC)CC)cc2)cc1
InChIKey: NKYSCFSNEBARFK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 440.59, ALogP 3.54, HBA 5, HBD 0, PSA 83.99, QED 0.56
Compound (SMILES): CCOc1ccc(-n2c(-c3ccc(Cl)cc3)c[n+]3c2SCC3)cc1.[Br-]
InChIKey: SALWEXOPHFTJNN-UHFFFAOYSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.89, ALogP 4.59, HBA 3, HBD 0, PSA 18.04, QED 0.64
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Nc2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)CC1
InChIKey: NCMHKURODCFHNF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 483.53, ALogP 4.06, HBA 7, HBD 1, PSA 113.44, QED 0.47
Compound (SMILES): C[C@@H]1[C@H]2C=C[C@@H]1[C@@H](c1c3ccc(=O)c(O)c-3oc3c(O)c(O)ccc13)[C@@H]2C(=O)O
InChIKey: BSAMRWOMXJWVCE-ACZDKQLMSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 394.38, ALogP 3.25, HBA 6, HBD 4, PSA 128.2, QED 0.3
Compound (SMILES): CCn1nc(NC(=O)C2CCCO2)c2cc3cc(C)ccc3nc21
InChIKey: UUCACCIPVDQBDV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.38, ALogP 3.03, HBA 5, HBD 1, PSA 69.04, QED 0.8
Compound (SMILES): Cc1cc(C)nc(NC(=O)c2ccc(C)c(C)c2)n1
InChIKey: QFKJREDHWFCDPH-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 255.32, ALogP 2.96, HBA 3, HBD 1, PSA 54.88, QED 0.9
Compound (SMILES): CN1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)c2ccccc2)CC1
InChIKey: KXNCGGOLFIEZLO-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 382.42, ALogP 2.01, HBA 6, HBD 1, PSA 95.79, QED 0.47
Compound (SMILES): CC(NCC(c1ccco1)N1CCCCC1)C(=O)NC1CCCC1.Cl
InChIKey: VXXSCMJYUOLWHZ-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 333.48, ALogP 2.84, HBA 4, HBD 2, PSA 57.51, QED 0.81
Compound (SMILES): O=C(CCSCc1ccccc1Cl)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: KHDMUSJFRINSDC-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 409.38, ALogP 4.97, HBA 3, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): CN(Cc1nccn1C)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1
InChIKey: UIKNSBMLHZQKIO-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 432.57, ALogP 3.78, HBA 5, HBD 0, PSA 50.6, QED 0.54
Compound (SMILES): CCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1ccccc1
InChIKey: PYSQLZNIQXAINI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 423.52, ALogP 2.56, HBA 6, HBD 1, PSA 89.35, QED 0.48
Compound (SMILES): Cc1ccc(C)c(N2N=C(C(=O)NCCN3C(=O)S/C(=C\c4cccnc4)C3=O)CCC2=O)c1
InChIKey: MLWRVEAHJDEAIR-MOSHPQCFSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 477.55, ALogP 3.03, HBA 7, HBD 1, PSA 112.04, QED 0.64
Compound (SMILES): CN(C)CCc1nc2ccccc2c(=O)n1-c1ccccc1.Cl
InChIKey: YRLALRISLCXQSY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 293.37, ALogP 2.49, HBA 4, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): CC(=O)c1ccc(OCCCC(=O)NCc2nnc3ccccn23)cc1
InChIKey: UWNRWTMCIVGGEZ-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 352.39, ALogP 2.41, HBA 6, HBD 1, PSA 85.59, QED 0.5
Compound (SMILES): CCOC(=O)c1cc2c(ccn2C)n1CC(=O)Nc1ccc(F)cc1
InChIKey: RJZSFVIRPUSHIB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.36, ALogP 2.93, HBA 5, HBD 1, PSA 65.26, QED 0.72
Compound (SMILES): Nc1c(C(=O)Nc2cccc(Br)c2)sc2nc3c(cc12)N1CCC3CC1
InChIKey: GYTTVZAIJDBNAT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 429.34, ALogP 4.59, HBA 5, HBD 2, PSA 71.25, QED 0.63
Compound (SMILES): CCc1cccc(NC(=O)CSc2nc(O)c3c(n2)CCCC3)c1
InChIKey: UIJKOGUYDHJYTM-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 343.45, ALogP 3.35, HBA 5, HBD 2, PSA 75.11, QED 0.64
Compound (SMILES): CCCCN(C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCS(=O)(=O)C1
InChIKey: GQLUWJNPZFEFHG-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 442.6, ALogP 2.29, HBA 5, HBD 0, PSA 91.83, QED 0.65
Compound (SMILES): N#Cc1c(-c2cc3c([nH]2)CCCC3)n[nH]c1N
InChIKey: MZMOBKSUANBELV-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 227.27, ALogP 1.74, HBA 3, HBD 3, PSA 94.28, QED 0.69
Compound (SMILES): O=C(NCc1ccco1)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIKey: XDCAKOZUCQKAIB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.34, ALogP 2.18, HBA 5, HBD 2, PSA 84.47, QED 0.77
Compound (SMILES): CC(O)(CS(=O)(=O)c1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: YYLALWXEJOYRET-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 = 9457.4 nM (pChEMBL 5.019999980926514)
Descriptors: MW 387.38, ALogP 2.87, HBA 4, HBD 2, PSA 83.47, QED 0.83
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(-c3ccc(F)cc3O)o2)C(=O)N1
InChIKey: DHYWKROGVBRSQF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.24, ALogP 1.54, HBA 5, HBD 3, PSA 108.64, QED 0.58