lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1nc(O)c2ncc(C)nc2n1
InChIKey: HFTUOTZUADPCNB-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 219.2, ALogP 0.39, HBA 6, HBD 2, PSA 100.89, QED 0.72
Compound (SMILES): COC(=O)c1sccc1NC(=O)CSc1ccc(Cl)cc1
InChIKey: UOZNOXMWCRKJFD-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 341.84, ALogP 3.92, HBA 5, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): O=C(CCC(=O)CCN1CCCCC1)CCN1CCCCC1
InChIKey: HVLAPBNSKSHPTL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 308.47, ALogP 2.66, HBA 4, HBD 0, PSA 40.62, QED 0.66
Compound (SMILES): CCN(CC)C(=O)CSc1nc2ccc(NC(=O)CSc3nnc(N)s3)cc2s1
InChIKey: ABZSGSDQAULNCS-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 468.66, ALogP 3.42, HBA 10, HBD 2, PSA 114.1, QED 0.46
Compound (SMILES): CCN(CC)CCOC(=O)c1cccc(OC)c1.Cl
InChIKey: JLLYBRADLHJSPR-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 251.33, ALogP 2.19, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): O=[N+]([O-])c1cnccc1Nc1cccc(F)c1
InChIKey: NTXSPRJKBTTXPB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 233.2, ALogP 2.87, HBA 4, HBD 1, PSA 68.06, QED 0.65
Compound (SMILES): CN(c1ccccc1)c1nc(N)c(C#N)c(CC#N)c1C#N
InChIKey: ZRHVVRJSWMFJMC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 288.31, ALogP 2.24, HBA 6, HBD 1, PSA 113.52, QED 0.93
Compound (SMILES): O=C(Nc1ncc2c(n1)-c1ccccc1CC2)c1ccc(F)cc1
InChIKey: LFVCCTHLMSUCNZ-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.34, ALogP 3.63, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): O=C(Nc1ncc2c(n1)CC(c1ccccc1)CC2=O)c1ccco1
InChIKey: DHBMPKKAIZRNLU-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  201 nM (pChEMBL 6.697000026702881)
Descriptors: MW 333.35, ALogP 3.23, HBA 5, HBD 1, PSA 85.09, QED 0.8
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CSc3ccccc3F)CC2)c1
InChIKey: XSGUJLAYSIOJPU-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 422.55, ALogP 3.07, HBA 4, HBD 0, PSA 57.69, QED 0.7
Compound (SMILES): CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl
InChIKey: KNQAELGPSCSMKK-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 348.79, ALogP 1.53, HBA 7, HBD 0, PSA 71.05, QED 0.72
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCCCN2CC(C)CC(C)C2)CC1
InChIKey: KUWQDYQQBVEYSM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 440.61, ALogP 2.18, HBA 6, HBD 1, PSA 95.75, QED 0.65
Compound (SMILES): Cc1cc(C)c2c(c1)cc(C)c1nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)n12
InChIKey: PUWWBNYFYGULFS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 523.68, ALogP 4.71, HBA 7, HBD 1, PSA 96.67, QED 0.37
Compound (SMILES): COc1ccccc1C(=O)CSc1cccc[n+]1[O-]
InChIKey: KYRGMIFMVGFUOH-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 275.33, ALogP 2.3, HBA 4, HBD 0, PSA 53.24, QED 0.36
Compound (SMILES): CCn1cc(C2C3=C(O)CCCC3=NC(C)=C2C(=O)Nc2ccc(Br)cn2)c(C)n1
InChIKey: SBDZZAZRMTYYQJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 470.37, ALogP 4.82, HBA 6, HBD 2, PSA 92.4, QED 0.67
Compound (SMILES): CCCCn1cnc2c(oc3ccccc32)c1=O
InChIKey: ZZZMUKMURDIYLU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 242.28, ALogP 2.94, HBA 4, HBD 0, PSA 48.03, QED 0.71
Compound (SMILES): Cc1cc2oc(=O)cc(CN3CCc4ccccc43)c2cc1Cl
InChIKey: KYZFLUPURAXETE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.8, ALogP 4.32, HBA 3, HBD 0, PSA 33.45, QED 0.66
Compound (SMILES): CCOC(=O)C1CCCN(c2c(N3CCC(N4CCCCC4)CC3)c(=O)c2=O)C1
InChIKey: LHJJRABYCCZXCB-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 403.52, ALogP 1.52, HBA 7, HBD 0, PSA 70.16, QED 0.55
Compound (SMILES): COc1ccc(-c2cc(C3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)[nH]n2)cc1
InChIKey: NGBBOMNRZQUQGA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 392.46, ALogP 4.37, HBA 5, HBD 1, PSA 84.29, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)C2OCCc3ccccc32)cc1C
InChIKey: UJRWQUIYKYEMAE-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 281.36, ALogP 3.56, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1OC
InChIKey: DABHSSCZWAQBMZ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.34, ALogP 2.63, HBA 6, HBD 2, PSA 97.73, QED 0.9
Compound (SMILES): C=CCN(CC#CCOc1ccccc1OC)CC=C.O=C(O)C(=O)O
InChIKey: YWZUTAYKLUCXSU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 271.36, ALogP 2.75, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): CSc1nc2ccccc2s1
InChIKey: UTBVIMLZIRIFFR-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 181.28, ALogP 3.02, HBA 3, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): Cc1nnc(NCCc2ccccc2)nc1O
InChIKey: DMKPLKFQNBYLAC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 230.27, ALogP 1.54, HBA 5, HBD 2, PSA 70.93, QED 0.83
Compound (SMILES): Cc1ccc(CSCC2Nc3ccc(C(=O)N4CCN(c5cccc(C)c5)C(C)C4)cc3NC2=O)cc1
InChIKey: RSPFETYWDBOQOX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 514.7, ALogP 5.32, HBA 5, HBD 2, PSA 64.68, QED 0.47
Compound (SMILES): CCCCn1c(=N)n(CC(O)COc2cccc(C)c2)c2ccccc21.Cl
InChIKey: WEYRICBAHLOPLJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.47, ALogP 3.47, HBA 5, HBD 2, PSA 63.17, QED 0.65
Compound (SMILES): O=C(NC(=S)NNC(=O)c1ccco1)c1ccccc1
InChIKey: WRIIRYNJKLBQJP-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 289.32, ALogP 1.23, HBA 4, HBD 3, PSA 83.37, QED 0.57
Compound (SMILES): CCc1ccc(NC(=O)NNC(=O)CCc2ccccc2)cc1
InChIKey: FYKSAWLPVNCWEE-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 3.03, HBA 2, HBD 3, PSA 70.23, QED 0.74
Compound (SMILES): Cc1ccccc1N1CC(C(=O)N2CC(C)OC(C)C2)CC1=O
InChIKey: AEEBSPSKQFXQGG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 316.4, ALogP 1.98, HBA 3, HBD 0, PSA 49.85, QED 0.84
Compound (SMILES): COc1ccc(Cl)cc1N1C(=O)C2CCCN2C1c1ccc(F)c(F)c1
InChIKey: BBNANEGZNRVYTF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 378.81, ALogP 4.14, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): COCCNC(=O)C(c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1C
InChIKey: LMOCPTHBKKTRHR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 461.52, ALogP 3.18, HBA 7, HBD 1, PSA 102.49, QED 0.38
Compound (SMILES): Cc1cc(C)nc(Nc2n[nH]c(COc3ccc4ccccc4c3)n2)n1
InChIKey: GSARPZNTMPVEFD-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 346.39, ALogP 3.69, HBA 6, HBD 2, PSA 88.61, QED 0.57
Compound (SMILES): CC12CC3CC(C)(C1)CC(C(=O)Nc1nncs1)(C3)C2
InChIKey: OFDUPFAUANTZMB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 291.42, ALogP 3.47, HBA 4, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): O=C(NNC(=O)c1cc2ccccc2cc1O)Nc1ccc(Br)cc1
InChIKey: WTUTUWBMBWABLS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 400.23, ALogP 3.77, HBA 3, HBD 4, PSA 90.46, QED 0.49
Compound (SMILES): Cc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)n(-c2ccccc2)n1
InChIKey: WBVMOEYCRUSIGM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 322.32, ALogP 3.34, HBA 5, HBD 1, PSA 90.06, QED 0.59
Compound (SMILES): CCOC(=O)C(CCCOc1ccc(C(C)CC)cc1)C(=O)OCC
InChIKey: JXJAHNPNWYYTCT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.46, ALogP 4.1, HBA 5, HBD 0, PSA 61.83, QED 0.34
Compound (SMILES): Cc1cc(C)n2c(Br)c(CN3CCCC(C)C3)nc2n1
InChIKey: MOZWZLYQSAMUPQ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 337.27, ALogP 3.34, HBA 4, HBD 0, PSA 33.43, QED 0.84
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCSCc2ccco2)cc1OC
InChIKey: GHKFHNIYSYJGGR-SOFGYWHQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 347.44, ALogP 3.36, HBA 5, HBD 1, PSA 60.7, QED 0.56
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)Nc1ccc(Cl)cc1)C(=O)N(CC)CC
InChIKey: KASOIJDCRFMOPD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.85, ALogP 3.92, HBA 5, HBD 2, PSA 96.97, QED 0.56
Compound (SMILES): Cn1c(NC(=O)c2ccc(F)c(F)c2)cc(=O)n(C)c1=O
InChIKey: NKHSXHGDVZYUMV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 295.25, ALogP 0.61, HBA 5, HBD 1, PSA 73.1, QED 0.88
Compound (SMILES): CCOC(=O)N1CCN(c2c(N3CCc4ccccc4C3)c(=O)c2=O)CC1
InChIKey: VXSJDGYUGNKOMR-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 369.42, ALogP 1.12, HBA 6, HBD 0, PSA 70.16, QED 0.76
Compound (SMILES): Cc1c(C(=O)c2ccc(Cl)cc2Cl)cnc2cc3c(cc12)OCO3
InChIKey: ZENCIJVYHSINQC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.2, ALogP 4.81, HBA 4, HBD 0, PSA 48.42, QED 0.62
Compound (SMILES): NC(=O)CC(N=C(S)NCc1ccccc1)C(=O)O
InChIKey: REQGIXNVVOGCDG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 281.34, ALogP 0.39, HBA 3, HBD 4, PSA 104.78, QED 0.34
Compound (SMILES): Cc1cccc(OCc2nnc(S)o2)c1
InChIKey: BKXGWMZQIKEMTN-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 222.27, ALogP 2.25, HBA 5, HBD 1, PSA 48.15, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)c2ncccc12
InChIKey: ZIMNQOYASPWZSG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 443.48, ALogP 2.27, HBA 7, HBD 1, PSA 107.06, QED 0.62
Compound (SMILES): CSC1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C(=N)N12
InChIKey: RHGSJPOVGDUOHW-GODSMQODSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 412.45, ALogP 3.44, HBA 8, HBD 1, PSA 108.32, QED 0.36
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2nc3cc(C)ccc3[nH]2)cc1
InChIKey: IYTYHTFXBKBPKP-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 339.42, ALogP 3.8, HBA 4, HBD 2, PSA 74.85, QED 0.55
Compound (SMILES): O=C(NNC1=NC2(CCCC2)Cc2ccccc21)c1cccnc1
InChIKey: UDEOTVWGZBMHRP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 320.4, ALogP 2.63, HBA 4, HBD 2, PSA 66.38, QED 0.79
Compound (SMILES): CC(C(=O)NCCCc1ccccc1)n1cccc1C(=O)c1ccccc1
InChIKey: FRBRKVAETGMSPL-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 360.46, ALogP 4.03, HBA 3, HBD 1, PSA 51.1, QED 0.49
Compound (SMILES): CCCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1ccccn1
InChIKey: IHKJGZBBFIVNEP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 381.51, ALogP 3.2, HBA 6, HBD 1, PSA 72.7, QED 0.58
Compound (SMILES): O=[N+]([O-])c1cccc(NC2=NCCC2)c1
InChIKey: OLXHYDOCLOFYEL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 205.22, ALogP 2.2, HBA 4, HBD 1, PSA 67.53, QED 0.59
Compound (SMILES): CC(C)N(Cc1ccccc1)C(S)=NCCN1CCOCC1
InChIKey: CGLUEQUBPIFWQM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.49, ALogP 2.52, HBA 3, HBD 1, PSA 28.07, QED 0.5
Compound (SMILES): O=C(Nc1cc(F)c(Br)cc1F)c1ccc(Cl)cc1
InChIKey: ODOHWZUZGUDPTI-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 346.56, ALogP 4.63, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): c1coc(CNc2nc3ccccc3s2)c1
InChIKey: UASYKADDHTUIKO-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 230.29, ALogP 3.5, HBA 4, HBD 1, PSA 38.06, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)Nc2sc(C(=O)N(C)C)c(C)c2C#N)cc1
InChIKey: YHSUBQQQOVRBMW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 327.41, ALogP 3.19, HBA 4, HBD 1, PSA 73.2, QED 0.94
Compound (SMILES): COc1cc(NC(=O)CN2CCCCC2C)c(C)cc1[N+](=O)[O-]
InChIKey: GSAWCAVIHFXXOC-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 321.38, ALogP 2.72, HBA 5, HBD 1, PSA 84.71, QED 0.67
Compound (SMILES): Cc1cc(-n2c(SCc3ccccc3F)nc3nnc(C)c-3c2N)ccc1Cl
InChIKey: JGINUQJAQPAWDL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 413.91, ALogP 5.05, HBA 6, HBD 1, PSA 69.62, QED 0.37
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1nnc(Cn2nnc3ccccc32)n1C
InChIKey: JRIHVSUQMVGJNI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 419.51, ALogP 2.68, HBA 8, HBD 0, PSA 81.73, QED 0.46
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cnc(Cl)c(Br)c1
InChIKey: UGPDLZRZDOLVEJ-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 354.64, ALogP 2.75, HBA 5, HBD 1, PSA 71.95, QED 0.86
Compound (SMILES): Cc1noc(-c2ccccc2OC(=O)c2ccccc2)n1
InChIKey: YMQJJAJDLLJXAP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 280.28, ALogP 3.26, HBA 5, HBD 0, PSA 65.22, QED 0.54
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1
InChIKey: UDAJXXIKAHFTEO-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 401.44, ALogP 2.97, HBA 6, HBD 2, PSA 110.53, QED 0.63
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCc2ccccc2)c1=N
InChIKey: AHEBUSYVQNGHQU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 402.45, ALogP 2.86, HBA 7, HBD 1, PSA 89.45, QED 0.41
Compound (SMILES): CNC(=O)CC1C(=O)N(c2ccc(Cl)cc2)C(=S)N1NC(=O)c1cccc(F)c1
InChIKey: SMTDIXXXBMGJOS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.88, ALogP 2.26, HBA 4, HBD 2, PSA 81.75, QED 0.71
Compound (SMILES): N#C/C(=C\c1ccc(Sc2nc3ccccc3[nH]2)o1)c1ccccc1
InChIKey: UHGOFLWGJOLRDX-NTCAYCPXSA-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 343.41, ALogP 5.37, HBA 4, HBD 1, PSA 65.61, QED 0.51
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1N
InChIKey: PWOARNMOPCOJEV-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 205.21, ALogP 2.19, HBA 4, HBD 1, PSA 65.46, QED 0.76
Compound (SMILES): CN1c2ccc([N+](=O)[O-])cc2N(C)C1(C)c1ccccc1
InChIKey: OWUUZSMCTWKDQE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.33, ALogP 3.35, HBA 4, HBD 0, PSA 49.62, QED 0.63
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cc2ccccc2o1
InChIKey: FVQLDFLFMBSNAV-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 269.27, ALogP 3.5, HBA 2, HBD 1, PSA 42.24, QED 0.79
Compound (SMILES): COc1ccc([C@H]2/C=C\CN(Cc3ccc(N(C)C)cc3)[C@@H](C)C(=O)N2Cc2ccc(F)cc2)cc1
InChIKey: HBXKMOJAGKWSDK-JURACLACSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 487.62, ALogP 5.43, HBA 4, HBD 0, PSA 36.02, QED 0.42
Compound (SMILES): CC(C)N(C(=O)Cn1c(Cl)nc2ccccc21)C(C)C
InChIKey: IVJYTDXLYQNLJE-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 293.8, ALogP 3.34, HBA 3, HBD 0, PSA 38.13, QED 0.87
Compound (SMILES): Cn1c(=O)c2c(O)c(Cc3ccccc3)c(O)nc2n(C)c1=O
InChIKey: YXRFQBNSGRSULK-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 313.31, ALogP 0.63, HBA 7, HBD 2, PSA 97.35, QED 0.72
Compound (SMILES): Cc1ccc(COC(=O)NCc2cccnc2)cc1
InChIKey: MTENJCKBGZRUCU-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 256.31, ALogP 2.82, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): Fc1ccc(CN2CCCCCCC2)cc1F
InChIKey: LBCCNMUAQRKNEU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 239.31, ALogP 3.73, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CCc1nc(C)cn1S(=O)(=O)c1cc(OC)c(C)cc1C
InChIKey: ZWUXLPZFMCKBDM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 308.4, ALogP 2.62, HBA 5, HBD 0, PSA 61.19, QED 0.87
Compound (SMILES): O=C(Nc1nnc(C2=COCCO2)o1)c1ccc([N+](=O)[O-])s1
InChIKey: RBQJOQGIUQMPNT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 324.27, ALogP 1.64, HBA 9, HBD 1, PSA 129.62, QED 0.66
Compound (SMILES): COC(=O)c1c(C(=O)OC)c(-c2cccc(C)c2)n2c1C[S+]([O-])C2
InChIKey: UPYNKYSKPKWYTI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 347.39, ALogP 2.26, HBA 6, HBD 0, PSA 80.59, QED 0.63
Compound (SMILES): COc1ccc(CNC(=O)COC(=O)C2CC3C=CC2C3)cc1
InChIKey: KTTVWAHNHWBAHY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.37, ALogP 2.07, HBA 4, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): CC(C)CCNC(=O)CN(Cc1ccccc1Cl)C(=O)CCC(=O)Nc1ccccn1
InChIKey: HFKDMPHUYCQLDB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 444.96, ALogP 3.64, HBA 4, HBD 2, PSA 91.4, QED 0.55
Compound (SMILES): COC(=O)c1cccc(-n2c(C)cc(C=O)c2C)c1
InChIKey: KWYZOIKSORDZTG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 257.29, ALogP 2.69, HBA 4, HBD 0, PSA 48.3, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc(OCc2c(C)noc2C)cc1
InChIKey: XKYYOVOOTRLDLH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 543.6, ALogP 3, HBA 9, HBD 1, PSA 137.27, QED 0.4
Compound (SMILES): Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCc2cccs2)o1
InChIKey: PXYUVFSCHJXVKQ-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 375.47, ALogP 3.55, HBA 5, HBD 1, PSA 76.38, QED 0.71
Compound (SMILES): Cc1cc(O)nc2c1c(-c1ccccc1)nn2C
InChIKey: CKPRIGVIXZWNSN-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 239.28, ALogP 2.65, HBA 4, HBD 1, PSA 50.94, QED 0.71
Compound (SMILES): CNc1ccc(O)cc1.CNc1ccc(O)cc1.O=S(=O)(O)O
InChIKey: ZVNPWFOVUDMGRP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 123.15, ALogP 1.43, HBA 2, HBD 2, PSA 32.26, QED 0.55
Compound (SMILES): CC1Oc2ccccc2C=C1/C=C1/SC(N2CCOCC2)=NC1=O
InChIKey: IDLIMCCHAJSSPH-LFIBNONCSA-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 342.42, ALogP 2.7, HBA 5, HBD 0, PSA 51.13, QED 0.73
Compound (SMILES): COc1ccc(-c2cn(-c3cccc(C)c3)c(O)n2)cc1OC
InChIKey: FSCILRRKMRKPBQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 310.35, ALogP 3.57, HBA 5, HBD 1, PSA 56.51, QED 0.8
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)ns1)c1ccncc1
InChIKey: DDOGZALLWLZFSO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67521 nM (pChEMBL 4.171000003814697)
Descriptors: MW 282.33, ALogP 2.85, HBA 5, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): C[n+]1c(/C=C/c2ccc(O)cc2)ccc2ccccc21.[I-]
InChIKey: LDJOQGJJMRNDCY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 262.33, ALogP 3.54, HBA 1, HBD 1, PSA 24.11, QED 0.7
Compound (SMILES): COc1ccc(CNC(=O)Cn2c(=O)n(CC(=O)N3CCCCC3)c(=O)c3sccc32)cc1
InChIKey: ZGAYUQLXVWDQDY-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 470.55, ALogP 1.56, HBA 8, HBD 1, PSA 102.64, QED 0.56
Compound (SMILES): Cc1ccc(OS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1C
InChIKey: CYDPGSASAZUIQB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 324.36, ALogP 0.47, HBA 7, HBD 0, PSA 87.37, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(-c2ccccc2C(F)(F)F)o1
InChIKey: BWXJKJFHROIYGE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 331.29, ALogP 5.22, HBA 2, HBD 1, PSA 42.24, QED 0.71
Compound (SMILES): COc1ccc(-c2nnn(CC#N)n2)cc1OC
InChIKey: YBERIBFMTCFSOL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 245.24, ALogP 0.88, HBA 7, HBD 0, PSA 85.85, QED 0.79