lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(CCNC(=O)CSc2nn(-c3ccc(C)c(Cl)c3)c(=S)s2)cc1OCC
InChIKey: LJNCWLORKASOSI-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 524.13, ALogP 5.87, HBA 8, HBD 1, PSA 65.38, QED 0.25
Compound (SMILES): COc1ccc(/C=C2/N=C3CCCCCN3C2=O)cc1
InChIKey: SYKXZQRJPPFXRR-SDNWHVSQSA-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 270.33, ALogP 2.85, HBA 3, HBD 0, PSA 41.9, QED 0.78
Compound (SMILES): COC(=O)c1ccc2nc(Nc3nc4ccc(F)cc4s3)sc2c1
InChIKey: KFFRIQFCZUGKAV-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 359.41, ALogP 4.58, HBA 7, HBD 1, PSA 64.11, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccc(OCc2cccc(COc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIKey: UEIFYTDCYPUGKL-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 381.34, ALogP 4.06, HBA 7, HBD 0, PSA 117.63, QED 0.43
Compound (SMILES): CCSc1nnc(-c2cccnc2)n1Cc1ccco1
InChIKey: YGEAWICKPCQLTP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.36, ALogP 3.09, HBA 6, HBD 0, PSA 56.74, QED 0.67
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(CN(C(C)=O)c2ccc(OCC)cc2)c1C
InChIKey: CNMNBFKBSFWVKL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 358.44, ALogP 3.76, HBA 4, HBD 1, PSA 71.63, QED 0.77
Compound (SMILES): CC(=O)c1cccc(NC(=O)N2CCCC2C(=O)Nc2cccc(C)c2C)c1
InChIKey: ROKOHWWCELWJJC-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.46, ALogP 4.14, HBA 3, HBD 2, PSA 78.51, QED 0.78
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2ccccc21)NCc1ccccc1F
InChIKey: UIJVQCRJWSMNAA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.37, ALogP 2.71, HBA 4, HBD 1, PSA 55.51, QED 0.62
Compound (SMILES): CCOC(=O)N1CCN(CCC(=O)Nc2ccc(F)c(F)c2)CC1
InChIKey: JDGAUQQEDVAFFB-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 341.36, ALogP 2.07, HBA 4, HBD 1, PSA 61.88, QED 0.89
Compound (SMILES): C=CCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1
InChIKey: SPYJSSLHOSNPTJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 426.52, ALogP 2.86, HBA 6, HBD 1, PSA 85.15, QED 0.59
Compound (SMILES): CCN(CC)C(=O)c1ccc(C)c(Br)c1
InChIKey: QJSVHRHJMMBKNQ-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 270.17, ALogP 3.24, HBA 1, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): Cc1ccc2nc(N3CCN(C(=O)CCC(=O)O)CC3)nc(-c3ccccc3)c2c1
InChIKey: BMXHBXKMOZSMBV-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 404.47, ALogP 3.12, HBA 5, HBD 1, PSA 86.63, QED 0.7
Compound (SMILES): Cc1ccc(CCCOC(=O)C[N+]2(C)CCOCC2)cc1.[I-]
InChIKey: WYFPHVCZOMXCCY-UHFFFAOYSA-M
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 292.4, ALogP 1.95, HBA 3, HBD 0, PSA 35.53, QED 0.46
Compound (SMILES): CCC(C)c1ccc(NC(S)=NCCn2cc(Br)cn2)cc1
InChIKey: LYJLSUIDABKXMN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 381.34, ALogP 4.56, HBA 3, HBD 2, PSA 42.21, QED 0.44
Compound (SMILES): CC(C(=O)N(C)Cc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: ANTKIIZVEJYIIR-NTEUORMPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.53, ALogP 3.36, HBA 3, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): COc1cccc(-n2cc(C(=O)NCc3cccc(Cl)c3)c3ccccc3c2=O)c1
InChIKey: CGDZOILEKWGWAO-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 418.88, ALogP 4.58, HBA 4, HBD 1, PSA 60.33, QED 0.52
Compound (SMILES): O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)Nc1ccc(Br)cc1
InChIKey: WEAKHMUNEQPWFR-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 391.27, ALogP 2.81, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): C=CCSc1nc2ccsc2c(=O)n1-c1ccccc1
InChIKey: GABSFJXSAWYCNH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 300.41, ALogP 3.73, HBA 5, HBD 0, PSA 34.89, QED 0.42
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)OCCOc1ccccc1F
InChIKey: KVKMVLNZBWLHAA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 341.34, ALogP 4.02, HBA 5, HBD 0, PSA 61.56, QED 0.5
Compound (SMILES): CC1(C)CC(=O)C=C(NCc2ccccc2)C1
InChIKey: CCAHMSNAFCNUPX-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 229.32, ALogP 3.05, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): COc1cccc(N=Nc2c(N)nn3c(O)cc(-c4ccccc4)nc23)c1
InChIKey: QWZDAYOWZVUNRA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 360.38, ALogP 4.11, HBA 8, HBD 2, PSA 110.39, QED 0.53
Compound (SMILES): COc1cccc(CNC(=O)c2nn(-c3ccc(C)cc3)c(=O)c3c2c2ccccc2n3C)c1
InChIKey: XKWHJHMXQOSDEP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 452.51, ALogP 4.12, HBA 6, HBD 1, PSA 78.15, QED 0.44
Compound (SMILES): CCOc1ccc(C(=O)OCC(=O)Nc2nc(OC)cc(OC)n2)cc1OCC
InChIKey: UFECTGKSFINHTM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 405.41, ALogP 2.09, HBA 9, HBD 1, PSA 118.1, QED 0.59
Compound (SMILES): Cc1ccc(CNC(=O)c2nc(SCc3ccccc3C)ncc2Cl)cc1
InChIKey: BZFDJAPNXVQEHC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.93, ALogP 4.97, HBA 4, HBD 1, PSA 54.88, QED 0.47
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncnc12
InChIKey: PJNRSCIWBIDJJA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based Screen to Identify Antagonists of CRE-BLA. (Class of assay: confirmatory) [Related pubchem assays: 729, 851, 736, 843 ]
Measurement: IC50 = 1405 nM (pChEMBL 5.849999904632568)
Descriptors: MW 417.47, ALogP 3.17, HBA 7, HBD 1, PSA 75.74, QED 0.55
Compound (SMILES): COc1cc(S(=O)(=O)NCC2OCCc3ccccc32)ccc1-n1cnnn1
InChIKey: FKTQXYWMLZSYRO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 401.45, ALogP 1.26, HBA 8, HBD 1, PSA 108.23, QED 0.66
Compound (SMILES): COCCNc1nc(-n2nc(C)cc2C)nc2sc3c(c12)CCCC3
InChIKey: VUKAFZKFNOJEEK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 357.48, ALogP 3.43, HBA 7, HBD 1, PSA 64.86, QED 0.71
Compound (SMILES): O=C1N/C(=C/c2c[nH]c3ccccc23)C(=O)N1Cc1ccccc1F
InChIKey: LKEBYYIMIKDDMS-RQZCQDPDSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 335.34, ALogP 3.4, HBA 2, HBD 2, PSA 65.2, QED 0.57
Compound (SMILES): CCOC(=O)CNc1c(-c2ccc(O)cc2)nc2ccccn12
InChIKey: REKULTBPCDMZHR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.34, ALogP 2.68, HBA 6, HBD 2, PSA 75.86, QED 0.71
Compound (SMILES): Clc1ccccc1-c1cc(COc2ccc3ccccc3c2)no1
InChIKey: PDQCEMINRCCFJN-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 335.79, ALogP 5.73, HBA 3, HBD 0, PSA 35.26, QED 0.48
Compound (SMILES): CCc1ccccc1NC(=O)c1ccoc1C
InChIKey: JZTSSARUQNMEMO-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 229.28, ALogP 3.4, HBA 2, HBD 1, PSA 42.24, QED 0.88
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccncc2)c1C
InChIKey: KKWIJJFGBWEYTB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 330.34, ALogP 2.24, HBA 6, HBD 1, PSA 98.35, QED 0.64
Compound (SMILES): O=C(O)c1cccc(CN2CCCCC2)c1
InChIKey: UIXWGRXBYZGOQK-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 219.28, ALogP 2.37, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): Cc1nc(NS(=O)(=O)c2cccs2)c2c3c(sc2n1)CCC3
InChIKey: LJSSHKUDUJYMCM-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 351.48, ALogP 3.35, HBA 6, HBD 1, PSA 71.95, QED 0.79
Compound (SMILES): O=C(NN1C(=O)C2C3C=CC(C3)C2C1=O)c1ccccc1
InChIKey: CRCNCQLDJVXUIQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 282.3, ALogP 1.14, HBA 3, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): CCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1
InChIKey: REPZSEUIGAYDBG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 378.45, ALogP 3.24, HBA 6, HBD 2, PSA 110.28, QED 0.72
Compound (SMILES): Cc1c(C(=O)OCC2CCCCC2)[nH]c2c1C(=O)CC(c1ccc(Cl)cc1)C2
InChIKey: FLQMWERPUQZCMW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 399.92, ALogP 5.63, HBA 3, HBD 1, PSA 59.16, QED 0.68
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)C1CC1)OCO2
InChIKey: JRERFGMEXUCFQY-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 247.25, ALogP 1.97, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)N2CCc3cc(CNC(=O)c4ccccc4F)ccc32)cc1
InChIKey: WVZDJAGQMOQSPF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.44, ALogP 4.27, HBA 2, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)NC(C)c1ccccc1
InChIKey: ZBIHFROCNUQJJD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 350.81, ALogP 3.41, HBA 5, HBD 1, PSA 90.06, QED 0.61
Compound (SMILES): Cc1ccc(CSc2c(C)cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: ZGZCDZNGKAMFQQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 341.44, ALogP 2.54, HBA 6, HBD 0, PSA 56.89, QED 0.69
Compound (SMILES): CCc1ccc(OCc2nnc(SCCN3CCOCC3)n2CC)cc1.O=C(O)C(=O)O
InChIKey: YXFATDLTCAZCKZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.53, ALogP 2.86, HBA 7, HBD 0, PSA 52.41, QED 0.63
Compound (SMILES): O=C(O)c1nn(-c2ccccc2C(F)(F)F)cc1O
InChIKey: ZZKLUQPKTQBWJY-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 = 501187.2 nM (pChEMBL 3.299999952316284)
Descriptors: MW 272.18, ALogP 2.29, HBA 4, HBD 2, PSA 75.35, QED 0.88
Compound (SMILES): O=C(Cn1cnc2ccccc2c1=O)NCc1ccc2c(c1)OCO2
InChIKey: KIWWOYDFCQMLAS-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 337.34, ALogP 1.44, HBA 6, HBD 1, PSA 82.45, QED 0.78
Compound (SMILES): O=C(O)c1ccc(OCC(O)Cn2c3ccccc3c3ccccc32)cc1
InChIKey: GEKAWNLLVQPPQC-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 361.4, ALogP 3.93, HBA 4, HBD 2, PSA 71.69, QED 0.55
Compound (SMILES): Cc1cnc(O)nc1SCc1cccc([N+](=O)[O-])c1
InChIKey: ISBRODLWJPOXPN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 277.31, ALogP 2.69, HBA 6, HBD 1, PSA 89.15, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIKey: CJBALCQYAAHELW-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. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 372.37, ALogP 2.93, HBA 3, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): CCOC(=O)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: KOLXLTBKVQMYHE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 285.3, ALogP 2.98, HBA 4, HBD 1, PSA 64.63, QED 0.69
Compound (SMILES): NC(=O)C1CCN(C(=O)c2cc3c(s2)CCCCC3)CC1
InChIKey: SZWDUTXMUWEHJZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 306.43, ALogP 2.35, HBA 3, HBD 1, PSA 63.4, QED 0.85
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSCc3ccc(C)cc3)CC2)cc1
InChIKey: IQMPCTGLUBOTIJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 370.52, ALogP 3.59, HBA 4, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)CN1CCOCC1
InChIKey: RIKCVZBXWKCKPA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.33, ALogP 0.57, HBA 5, HBD 0, PSA 66.92, QED 0.74
Compound (SMILES): CCCCNC1CCS(=O)(=O)C1
InChIKey: DROVFJSAGGLUJN-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 191.3, ALogP 0.56, HBA 3, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): COc1ccccc1CNC(=O)CSc1ccc(C)cc1
InChIKey: VFMLGHQLCPDUAP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.41, ALogP 3.41, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CCCCOc1ccc(Cn2c(=O)oc3ccc(C)cc32)cc1
InChIKey: NVNGIUFMTGPAKF-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 311.38, ALogP 4.13, HBA 4, HBD 0, PSA 44.37, QED 0.64
Compound (SMILES): CCOc1ccccc1CNC(=O)CCC(=O)N1CCSc2ccccc21
InChIKey: JRGSQFWKLNIQOX-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 384.5, ALogP 3.62, HBA 4, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(S)=NCc3ccccc3)cc2)no1
InChIKey: KAAPIQDRYUXBPN-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 402.5, ALogP 3.68, HBA 5, HBD 3, PSA 96.59, QED 0.33
Compound (SMILES): Cc1nc2ccc(Br)cc2c(S)c1C/C=C/Cl
InChIKey: BHHIXHMAWNNRDI-QHHAFSJGSA-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 328.66, ALogP 4.89, HBA 2, HBD 1, PSA 12.89, QED 0.77
Compound (SMILES): Clc1ccccc1OCc1nc(-c2ccc(Br)o2)no1
InChIKey: NCGVWNIUGAZFTH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 355.58, ALogP 4.32, HBA 5, HBD 0, PSA 61.29, QED 0.7
Compound (SMILES): O=C(O)/C=C\C(=O)Nc1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: IJZURFAHRIKADK-KTKRTIGZSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 369.4, ALogP 2.73, HBA 4, HBD 2, PSA 72.88, QED 0.79
Compound (SMILES): Cc1cccc2cc(CN(CCN3CCOCC3)C(=O)Nc3ccccc3F)c(O)nc12
InChIKey: FOIUBNUCXUXUPK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 438.5, ALogP 3.75, HBA 5, HBD 2, PSA 77.93, QED 0.61
Compound (SMILES): Cc1cccc(NC(=O)c2ccc([N+](=O)[O-])o2)c1C
InChIKey: BVPFTFLSOWTNMX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 260.25, ALogP 3.06, HBA 4, HBD 1, PSA 85.38, QED 0.68
Compound (SMILES): CC1=C(C(=O)OC2CCCC2)C(c2coc3ccccc3c2=O)C2=C(O)CC(C)(C)CC2=N1
InChIKey: JIXKKCUAFPYSDO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.53, ALogP 5.72, HBA 6, HBD 1, PSA 89.1, QED 0.61
Compound (SMILES): O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)Oc2cc(O)ccc21
InChIKey: SJNIVFZEKRLLEP-AUWJEWJLSA-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 283.24, ALogP 2.92, HBA 5, HBD 1, PSA 89.67, QED 0.52
Compound (SMILES): C=CCSc1nnc2c(n1)OC(c1ccco1)Nc1ccccc1-2
InChIKey: PREZZVDIIXVFMA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.39, ALogP 3.91, HBA 7, HBD 1, PSA 73.07, QED 0.57
Compound (SMILES): Cc1[nH]c2ccc(F)cc2c1CCN(Cc1cccnc1)C(S)=Nc1ccc(F)cc1
InChIKey: BIHVGGSXBOJXJF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.53, ALogP 5.81, HBA 2, HBD 2, PSA 44.28, QED 0.23
Compound (SMILES): O=C(Cn1ccc2ccccc2c1=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: WMVYEUBBUWOJDR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 381.86, ALogP 3, HBA 4, HBD 0, PSA 45.55, QED 0.7
Compound (SMILES): Cc1cc(C)c(C#N)c(SCC2COc3ccccc3O2)n1
InChIKey: OZODCRVNXSUEMZ-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 312.39, ALogP 3.5, HBA 5, HBD 0, PSA 55.14, QED 0.81
Compound (SMILES): COc1ccc(OC)c(C(=O)CSc2nnc(Cc3cccs3)n2CCc2ccccc2)c1
InChIKey: YYLIOHAPDLYUTH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 479.63, ALogP 5.17, HBA 8, HBD 0, PSA 66.24, QED 0.22
Compound (SMILES): O=C(c1ccco1)N(Cc1nc(O)c2ccccc2n1)C1CCCC1
InChIKey: XLLSGPFZIUIDSS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 337.38, ALogP 3.51, HBA 5, HBD 1, PSA 79.46, QED 0.79
Compound (SMILES): Cc1cccc(OCCn2c(S)nc3ccccc32)c1
InChIKey: SXLRVSIKAKXSGF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 284.38, ALogP 3.71, HBA 4, HBD 1, PSA 27.05, QED 0.74
Compound (SMILES): Cn1c(SCC(=O)NCC2CCCO2)ncc(C(=O)Nc2ccccc2)c1=O
InChIKey: QFBZJHBHMZDIDJ-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 402.48, ALogP 1.42, HBA 7, HBD 2, PSA 102.32, QED 0.54
Compound (SMILES): Cc1cc(C)cc(NS(=O)(=O)c2ccc(-n3cccn3)cc2)c1
InChIKey: MFKIOKBCBVZWQM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.41, ALogP 3.29, HBA 4, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): CC1CN(C2CCN(C(=O)COc3ccccc3)CC2)CC(C)O1
InChIKey: HHRXSHAESBKNRB-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 332.44, ALogP 2.17, HBA 4, HBD 0, PSA 42.01, QED 0.85
Compound (SMILES): CCOc1ccccc1OCc1nn2c(COc3ccccc3)nnc2s1
InChIKey: PSYSJSXLGUDYNJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.45, ALogP 3.74, HBA 8, HBD 0, PSA 70.77, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1)N1CCc2c([nH]c3ccccc23)C1C(F)(F)F
InChIKey: MSDUWQPHBBGIKE-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 359.35, ALogP 4.86, HBA 1, HBD 2, PSA 48.13, QED 0.64
Compound (SMILES): O=C(CCC1CCCN(C(=O)c2ccsc2)C1)NCc1ccc(F)c(F)c1
InChIKey: BOFHVRXXTFFVCU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.47, ALogP 3.98, HBA 3, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): O=C(Cc1ccccc1F)OCC(=O)N1CCc2ccccc21
InChIKey: KNCOMSRWKFOVRN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 313.33, ALogP 2.5, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): Cc1cc2cc(CNC(=O)C(C)Oc3ccccc3)ccc2n1C
InChIKey: OTWHUQHQHKWLSZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 322.41, ALogP 3.57, HBA 3, HBD 1, PSA 43.26, QED 0.78
Compound (SMILES): CCOc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(Cl)cc3)c3cc4c(cc3c2=O)OCO4)cc1
InChIKey: XXFUWYYQRCSHNS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 504.93, ALogP 4.65, HBA 7, HBD 1, PSA 95.86, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1
InChIKey: IMIKHMMGDHQERO-UVTDQMKNSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.39, ALogP 0.91, HBA 6, HBD 3, PSA 138.67, QED 0.53
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccncc1
InChIKey: OEKCOMMZYKHADM-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 322.3, ALogP 0.61, HBA 6, HBD 2, PSA 131.3, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(C)c(C)c3)CC2)cc1
InChIKey: HJHDZFVWHFVJOQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.51, ALogP 2.77, HBA 4, HBD 1, PSA 69.72, QED 0.88
Compound (SMILES): COc1cc(CO)ccc1Oc1nc2ccccc2n2cnnc12
InChIKey: YBRYWTCQONZCPK-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 322.32, ALogP 2.57, HBA 7, HBD 1, PSA 81.77, QED 0.62
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(-c2sc(NC(=O)c3ccco3)nc2C)cs1
InChIKey: SRAOHJODOOJPGA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.94, ALogP 5.83, HBA 8, HBD 2, PSA 89.28, QED 0.39
Compound (SMILES): COc1ccc(CSc2nnnn2C)cc1[N+](=O)[O-]
InChIKey: WCZPIPRYSNPQIK-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 281.3, ALogP 1.42, HBA 8, HBD 0, PSA 95.97, QED 0.46