lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CCNC(=O)c1ccc2c(SCC(=O)O)c3c(nc2c1)CCCC3
InChIKey: XMHKYVPBQFXGDE-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 386.52, ALogP 4.07, HBA 4, HBD 2, PSA 79.29, QED 0.7
Compound (SMILES): CCC1CCCCN1C(S)=Nc1ccc(C(C)=O)cc1
InChIKey: DHJUDOCHINHUTQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 290.43, ALogP 4.07, HBA 2, HBD 1, PSA 32.67, QED 0.39
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(NC(=O)c1ccc(O)cc1)C2=O
InChIKey: HUJRXEAZHICSBV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 326.26, ALogP 1.03, HBA 5, HBD 3, PSA 124.01, QED 0.72
Compound (SMILES): O=C(Nc1ccc2[nH]ccc2c1)c1ccccc1
InChIKey: JCAFGYWSIWYMOX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 236.27, ALogP 3.42, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)C2(C)CC2)C3)c1
InChIKey: BHFOUJPUZNXZMH-LBOXEOMUSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 410.47, ALogP 1.95, HBA 5, HBD 2, PSA 114.09, QED 0.72
Compound (SMILES): CCc1cc(SC#N)ccc1N
InChIKey: MYASWBMTJGBRHC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 178.26, ALogP 2.4, HBA 3, HBD 1, PSA 49.81, QED 0.43
Compound (SMILES): [Br-].c1cnc(N2CC[N+]3(CCCC3)CC2)nc1
InChIKey: OYIPPQBBPVTVTR-UHFFFAOYSA-M
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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 219.31, ALogP 0.91, HBA 3, HBD 0, PSA 29.02, QED 0.66
Compound (SMILES): O=C(CCl)c1ccc2nc(O)oc2c1
InChIKey: KOOWFDRPKXUCRF-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 211.6, ALogP 1.95, HBA 4, HBD 1, PSA 63.33, QED 0.61
Compound (SMILES): CSc1ccc2nc(O)cc(C)c2c1
InChIKey: SDTDDKCWIYAIOT-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 205.28, ALogP 2.97, HBA 3, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3nn(C)c(=O)c4ccccc34)CC2)cc1
InChIKey: NUKSYUDJHJWQBS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 484.53, ALogP 1.26, HBA 8, HBD 0, PSA 118.88, QED 0.5
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)o2)CC1
InChIKey: MIKJYSUXJDOGDD-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 432.55, ALogP 3.43, HBA 7, HBD 0, PSA 88.77, QED 0.67
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)c3cccs3)o2)c(OC)c1
InChIKey: AXASNGJFYKVYNA-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 362.43, ALogP 3.79, HBA 8, HBD 0, PSA 74.45, QED 0.47
Compound (SMILES): COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1
InChIKey: OIEZFESKJVBTSN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 426.49, ALogP 3.54, HBA 5, HBD 1, PSA 84.94, QED 0.6
Compound (SMILES): CCn1nc(NC(=O)c2cccnc2)c2cc3ccccc3nc21
InChIKey: FEBSQNKZKLHFOC-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 317.35, ALogP 3.25, HBA 5, HBD 1, PSA 72.7, QED 0.63
Compound (SMILES): CC12CC(NC(=O)N1c1cccc(C(=O)Nc3nc[nH]n3)c1)c1ccccc1O2
InChIKey: FYOMRAZYCXZZDD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.4, ALogP 2.83, HBA 5, HBD 3, PSA 112.24, QED 0.64
Compound (SMILES): O=C(CN1CCN(C2CCCCC2)CC1)c1ccc2cc[nH]c2c1
InChIKey: YBEOCDXVTWMXIC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.46, ALogP 3.3, HBA 3, HBD 1, PSA 39.34, QED 0.88
Compound (SMILES): CCc1nc(C)c(C(=O)N2CCCC(C(=O)Nc3cccc(-c4cccc(C)c4)c3)C2)o1
InChIKey: YLNTWJCSICLESN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.54, ALogP 5.01, HBA 4, HBD 1, PSA 75.44, QED 0.62
Compound (SMILES): Cc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIKey: KBHPQSUTBQQOSG-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 499.61, ALogP 3.03, HBA 6, HBD 0, PSA 78.75, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc2c(OCc3nnc(-c4ccccc4Br)o3)ncnc2c1
InChIKey: WMBXXLUVJAZNPC-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 428.2, ALogP 3.93, HBA 8, HBD 0, PSA 117.07, QED 0.35
Compound (SMILES): CCC(CC)C(=O)Nc1cccc(S(=O)(=O)c2cccc(NC(=O)C(CC)CC)c2)c1
InChIKey: DOWDJPCYFZEHBW-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 444.6, ALogP 5.27, HBA 4, HBD 2, PSA 92.34, QED 0.52
Compound (SMILES): COc1ccc(C=O)cc1COc1ccc(C)cc1[N+](=O)[O-]
InChIKey: ANVVHXVNYURAKK-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 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 301.3, ALogP 3.3, HBA 5, HBD 0, PSA 78.67, QED 0.46
Compound (SMILES): C=C(C(=O)c1ccccc1)C(c1ccccc1)C(C)C(=O)c1ccccc1
InChIKey: BCFFUTDQTAOCOQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 354.45, ALogP 5.73, HBA 2, HBD 0, PSA 34.14, QED 0.4
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1
InChIKey: RQLJIJHAACMTEA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 406.88, ALogP 4.5, HBA 7, HBD 1, PSA 98.02, QED 0.37
Compound (SMILES): Cc1cccc(Cl)c1N=C(S)NN
InChIKey: HILIAIYESTWAIN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 215.71, ALogP 2.03, HBA 2, HBD 3, PSA 50.41, QED 0.22
Compound (SMILES): Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)n1C
InChIKey: LKRBPNNHIKYHDT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 488.01, ALogP 3.92, HBA 8, HBD 1, PSA 81.51, QED 0.48
Compound (SMILES): CC(=O)Oc1ccc2oc(/C=C/N(C)C)c([N+](=O)[O-])c2c1
InChIKey: FUEGUVHMUOHCNU-VOTSOKGWSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 290.28, ALogP 2.8, HBA 6, HBD 0, PSA 85.82, QED 0.37
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: WEAABOAXWGOJPX-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 317.39, ALogP 4.29, HBA 2, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): Fc1ccccc1N=C(S)NCCc1ccc(Cl)cc1
InChIKey: KBYMTDYHEORINZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.81, ALogP 4.23, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): CCOC(=O)CC(=O)Nc1nnc(CC)s1
InChIKey: KUJHZICQSHXIHW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 243.29, ALogP 0.99, HBA 6, HBD 1, PSA 81.18, QED 0.62
Compound (SMILES): CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1
InChIKey: YGOJFTIVHPUWHL-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 488.63, ALogP 6.06, HBA 4, HBD 1, PSA 66.48, QED 0.33
Compound (SMILES): Cc1ccc(CNC(=O)CCCn2c(=O)c3ccccc3n(CC(=O)NCc3ccco3)c2=O)cc1
InChIKey: OBCNPDFALJGFKU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 488.54, ALogP 2.48, HBA 7, HBD 2, PSA 115.34, QED 0.36
Compound (SMILES): Nc1cnn(C2OC(CO)C(O)C2O)c(=O)n1
InChIKey: OZQDLJNDRVBCST-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 244.21, ALogP -3.17, HBA 9, HBD 4, PSA 143.72, QED 0.43
Compound (SMILES): Cc1ccc(C(OC(=O)c2ccco2)C(=O)NC2CCCCC2)cc1
InChIKey: WZSYKRJEEMRGCR-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 341.41, ALogP 3.94, HBA 4, HBD 1, PSA 68.54, QED 0.84
Compound (SMILES): Cc1oc2c(C)c3oc(=O)c(CCC(=O)O)c(C)c3cc2c1-c1ccccc1
InChIKey: UODLKUHOWBRKDI-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 376.41, ALogP 5.15, HBA 4, HBD 1, PSA 80.65, QED 0.5
Compound (SMILES): O=C(c1ccccc1)N1CCN(CCc2ccccc2)CC1
InChIKey: ZBHRLPNPRGWPMD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Kv11.1 expressed in HEK293 cell membranes assessed as binding affinity constant by [3H]dofetilide competition association assay
Measurement: Kd = 1812 nM (pChEMBL 5.739999771118164)
Descriptors: MW 294.4, ALogP 2.69, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): O=C(Oc1ccccc1)c1cccc2cccc(C(=O)Oc3ccccc3)c12
InChIKey: GQYNQDRPZODTON-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.39, ALogP 5.28, HBA 4, HBD 0, PSA 52.6, QED 0.36
Compound (SMILES): CCOC(=O)Cn1nc(-c2ccc(F)cc2)oc1=O
InChIKey: QYCDXYOCOYXDDQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 266.23, ALogP 1.21, HBA 6, HBD 0, PSA 74.33, QED 0.78
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: NKFRMNLFNPHRTB-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.89, ALogP 2.22, HBA 5, HBD 0, PSA 87.9, QED 0.75
Compound (SMILES): N#C/C(=C(/O)COC(=O)COc1ccc(Cl)cc1)c1nc2ccccc2[nH]1
InChIKey: RWHNTTZTBVOSFP-VKAVYKQESA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 383.79, ALogP 3.63, HBA 6, HBD 2, PSA 108.23, QED 0.38
Compound (SMILES): Cc1ccc(CNCC(O)(c2ccccc2)c2ccc(F)cc2)cc1
InChIKey: AXYNUDBMBNQRFC-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 335.42, ALogP 4.16, HBA 2, HBD 2, PSA 32.26, QED 0.71
Compound (SMILES): COc1cccc(C(=O)NC(=S)N2c3ccccc3CC2C)c1OC
InChIKey: ZHJCFUYVZISOAX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.45, ALogP 3.17, HBA 4, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4cccs4)CC3)c2cc1C(C)C
InChIKey: IFTAFPVORLTORD-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 446.59, ALogP 3.79, HBA 6, HBD 0, PSA 70.83, QED 0.56
Compound (SMILES): O=C(NCc1ccccc1)NC1(C(=O)N2CCCC2)CCCCC1
InChIKey: MAOPJHOUQJUPDK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 329.44, ALogP 2.81, HBA 2, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): O=c1sc2ccccc2n1Cc1ccccc1
InChIKey: RPMOZTXHJDAKOV-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 241.32, ALogP 3.11, HBA 3, HBD 0, PSA 22, QED 0.68
Compound (SMILES): COc1cccc(C(=O)c2sc(NC(C)C)nc2N)c1
InChIKey: UMWFADAYTHDOHK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 291.38, ALogP 2.79, HBA 6, HBD 2, PSA 77.24, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(C)oc2C)CC1
InChIKey: DQUBKESNBROMKJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.38, ALogP 2.87, HBA 4, HBD 0, PSA 45.92, QED 0.87
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1nc(-c2cccc(Cl)c2)no1
InChIKey: KQRXIVDUPXEGFA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 334.78, ALogP 3.46, HBA 5, HBD 0, PSA 73.06, QED 0.73
Compound (SMILES): N#Cc1ccc(-c2ccc(F)cc2)nc1SCC(=O)Nc1sc2c(c1C#N)CCC2
InChIKey: CXXVUCMTJLITRN-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 434.52, ALogP 4.91, HBA 6, HBD 1, PSA 89.57, QED 0.58
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2ccc3[nH]cnc3c2)c1
InChIKey: WMJPWAUIOQCZEM-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 17290 nM (pChEMBL 4.760000228881836)
Descriptors: MW 316.34, ALogP 1.46, HBA 4, HBD 3, PSA 117.94, QED 0.68
Compound (SMILES): COc1ccc2nc(O)c(CN(C(=O)c3cccnc3)c3ccccc3)cc2c1
InChIKey: XACVWLJZFCEOBP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.42, ALogP 4.19, HBA 5, HBD 1, PSA 75.55, QED 0.56
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)C2CCCC2)c(=O)n(C)c1=O
InChIKey: GTNNWTULKAFJEH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 309.32, ALogP -0.42, HBA 8, HBD 1, PSA 113.39, QED 0.6
Compound (SMILES): Cn1c(=O)cc(N2CCN(C(=O)c3ccco3)CC2)[nH]c1=O
InChIKey: UNCPQGJJDZWQEE-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 304.31, ALogP -0.37, HBA 6, HBD 1, PSA 91.55, QED 0.82
Compound (SMILES): Clc1ccc2ncc(-c3nnnn3-c3ccccc3)c(-c3ccccc3)c2c1
InChIKey: QCPYMEACPSNFNB-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 inhibitors: cell-based high throughput assay to measure STAT1 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 383.84, ALogP 5.2, HBA 5, HBD 0, PSA 56.49, QED 0.43
Compound (SMILES): COc1ccc(-c2nnc(S)n2-c2ccc3c(c2)OCCO3)cc1OC
InChIKey: BKKSNCRYGVQVQL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 371.42, ALogP 3.01, HBA 8, HBD 1, PSA 67.63, QED 0.71
Compound (SMILES): O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)NCc1ccco1
InChIKey: KSQFSETXQMMQHW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 420.47, ALogP 2.62, HBA 7, HBD 2, PSA 114.71, QED 0.54
Compound (SMILES): COc1ccc(/C=C2/SC(=O)N(CCNC(=O)C3CCCN3C(=O)c3cccs3)C2=O)cc1
InChIKey: LUHBVGXZCCKTSY-XMHGGMMESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 485.59, ALogP 3.21, HBA 7, HBD 1, PSA 96.02, QED 0.61
Compound (SMILES): O=C(NCCc1ccccc1)c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F
InChIKey: RENUBBQBPPYIAH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 448.52, ALogP 2.33, HBA 5, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): CCn1c(=O)c2cc(C(=O)Nc3cccc(C(C)=O)c3)sc2c2ccccc21
InChIKey: FENFMNGWGCXBAZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 390.46, ALogP 4.69, HBA 5, HBD 1, PSA 68.17, QED 0.51
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)c2c[nH]c3ccccc23)cc(OC)c1O
InChIKey: KRAWRZZWYDVZHX-NTUHNPAUSA-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: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 348.36, ALogP 3.68, HBA 5, HBD 2, PSA 95.34, QED 0.42
Compound (SMILES): CCCc1cc(O)nc(SCc2csc(-c3ccccc3)n2)n1
InChIKey: WIZSAXJAIFLJOA-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1394 nM (pChEMBL 5.860000133514404)
Descriptors: MW 343.48, ALogP 4.55, HBA 6, HBD 1, PSA 58.9, QED 0.53
Compound (SMILES): Cc1nc2oc3c(NCc4ccccc4)ncnc3c2c2c1COC(C)(C)C2
InChIKey: QSAOFWARXAAOLZ-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 374.44, ALogP 4.54, HBA 6, HBD 1, PSA 73.07, QED 0.57
Compound (SMILES): O=C1c2ccccc2C(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)N1c1ccccn1
InChIKey: PQHPJWNLJQMHGA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 448.55, ALogP 4.03, HBA 5, HBD 1, PSA 82.61, QED 0.64
Compound (SMILES): O=C(O)c1ccccc1NCCO
InChIKey: KULNOANNPOGHQK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 181.19, ALogP 0.79, HBA 3, HBD 3, PSA 69.56, QED 0.64
Compound (SMILES): COc1ccc(/C=C/c2nnc(NC(=O)COc3cccc(C)c3)s2)cc1
InChIKey: WFXMRDBNEANBLM-DHZHZOJOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 381.46, ALogP 4.04, HBA 6, HBD 1, PSA 73.34, QED 0.67
Compound (SMILES): Cc1cccc(-c2nc3ccccc3c(=O)n2NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1
InChIKey: WFOBXQYJPYPRQF-SDNWHVSQSA-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 426.43, ALogP 4.06, HBA 6, HBD 1, PSA 107.13, QED 0.29
Compound (SMILES): Cc1ccc2cc(/C=C3\N=C(c4ccccc4)OC3=O)c(N3CCOCC3)nc2c1
InChIKey: WEYOPBNVLRLEHT-QNGOZBTKSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.45, ALogP 3.72, HBA 6, HBD 0, PSA 64.02, QED 0.5
Compound (SMILES): CCN1CCN(C(=O)Cn2c(=O)sc3ccccc32)CC1
InChIKey: YKPRCYLNXZLXLW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.4, ALogP 1.23, HBA 5, HBD 0, PSA 45.55, QED 0.86
Compound (SMILES): COc1ccc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc1O
InChIKey: OFMUHKLHZNFNIL-XYOKQWHBSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 364.36, ALogP 2.75, HBA 6, HBD 2, PSA 101.65, QED 0.74
Compound (SMILES): Cc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1N
InChIKey: HPIFMZHTAPNKNT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.5, ALogP 0.82, HBA 8, HBD 2, PSA 123.21, QED 0.55
Compound (SMILES): Cc1nc(NCCO)c(C#N)c2c1COC(C)(C)C2
InChIKey: JPHIFHKNDHNJCW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 261.32, ALogP 1.52, HBA 5, HBD 2, PSA 78.17, QED 0.86
Compound (SMILES): CCOCCCNC(=O)c1c(N)n(-c2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12
InChIKey: ACHPSLMZBQZZJK-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 468.54, ALogP 1.96, HBA 8, HBD 3, PSA 155.22, QED 0.33
Compound (SMILES): O=C(CSc1nc2ccccc2o1)NCc1ccco1
InChIKey: RLBPGIMQROMJEN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 288.33, ALogP 2.83, HBA 5, HBD 1, PSA 68.27, QED 0.73
Compound (SMILES): COC(=O)c1scc2c(Oc3ccccc3)cc(C(F)(F)F)nc12
InChIKey: OXKQFFVFLIDPLT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.32, ALogP 4.89, HBA 5, HBD 0, PSA 48.42, QED 0.63
Compound (SMILES): O=C(COC(=O)CCc1c[nH]c(O)n1)Nc1cccc(Cl)c1
InChIKey: WDIMSHZLJRCZPH-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 323.74, ALogP 1.88, HBA 5, HBD 3, PSA 104.31, QED 0.7
Compound (SMILES): COC(=O)c1ccc(NC(=O)Cn2nc(-c3ccncc3)nc2SCC(=O)Nc2nccs2)cc1
InChIKey: UIKVJQOEXPUPLX-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 509.57, ALogP 2.95, HBA 11, HBD 2, PSA 140.99, QED 0.26
Compound (SMILES): O=C(CSc1ccc2c(c1)OCCO2)NCc1ccco1
InChIKey: ZOKHYMSVDISHRH-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 305.36, ALogP 2.46, HBA 5, HBD 1, PSA 60.7, QED 0.86
Compound (SMILES): O=C(Nc1cnc2ccccn2c1=O)c1ccc(Cl)cc1Cl
InChIKey: QAVGTRBXXPHVKZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 334.16, ALogP 3.25, HBA 4, HBD 1, PSA 63.47, QED 0.78
Compound (SMILES): CCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1OCC
InChIKey: GJIVTTQZZPFIOA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 346.43, ALogP 3.45, HBA 4, HBD 2, PSA 76.66, QED 0.56
Compound (SMILES): COc1ccccc1-c1nc(C#N)c(NCCCn2ccnc2)o1
InChIKey: AOZRCLXWQUJOQL-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 = 9923.7 nM (pChEMBL 5)
Descriptors: MW 323.36, ALogP 2.92, HBA 7, HBD 1, PSA 88.9, QED 0.67
Compound (SMILES): CCOC(=O)c1cnc(SC)nc1Nc1cccc(F)c1
InChIKey: JZWDFQWVUZLORQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.35, ALogP 3.26, HBA 6, HBD 1, PSA 64.11, QED 0.52
Compound (SMILES): CCCCNC(=O)Nc1ccc(Br)cn1
InChIKey: CLTIJSUOFLIDRW-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 272.15, ALogP 2.77, HBA 2, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): CS(=O)(=O)n1nc(OC(=O)c2cccs2)cc1N
InChIKey: NEKUFCDAKBXJIL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 287.32, ALogP 0.55, HBA 8, HBD 1, PSA 104.28, QED 0.83
Compound (SMILES): O=C(NC1CCCC1)c1cc(COc2ccc3ncccc3c2)on1
InChIKey: OGSZZMZPYGZWTJ-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 337.38, ALogP 3.47, HBA 5, HBD 1, PSA 77.25, QED 0.77
Compound (SMILES): N#Cc1c(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2)sc2c1CCCC2
InChIKey: FUGKYNGSNZCCCZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 487.61, ALogP 5.18, HBA 8, HBD 2, PSA 103.83, QED 0.36
Compound (SMILES): CCc1ccc(N(CC)c2[nH]cnc3ncnc2-3)cc1
InChIKey: ORQLFPFMAQXHPJ-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 267.34, ALogP 3.02, HBA 4, HBD 1, PSA 57.7, QED 0.79
Compound (SMILES): CSc1nc(C)c2c(n1)N(c1ccc(C(C)C)cc1)CC2
InChIKey: GGLCBRRMZVZEAX-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 299.44, ALogP 4.32, HBA 4, HBD 0, PSA 29.02, QED 0.62
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1
InChIKey: HPYPIXCFGFNLML-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 407.44, ALogP 3.81, HBA 5, HBD 1, PSA 61.36, QED 0.84
Compound (SMILES): CC(C(=O)N(C1CC1)C1(C(=O)Nc2ccccc2)CCCC1)N1C(=O)c2ccccc2C1=O
InChIKey: ZZVASJSHDOGXPS-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 445.52, ALogP 3.61, HBA 4, HBD 1, PSA 86.79, QED 0.69
Compound (SMILES): COc1ccc(N2CCN(C(=O)Cc3nn(C)c(=O)c4ccccc34)CC2)cc1
InChIKey: MYXAGJXPCQEXRK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 392.46, ALogP 1.83, HBA 6, HBD 0, PSA 67.67, QED 0.68