lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1nnnn1-c1ccccc1)Nc1nc(-c2ccccc2)ns1
InChIKey: UVRGKMOSEKULHP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.47, ALogP 2.91, HBA 9, HBD 1, PSA 98.48, QED 0.5
Compound (SMILES): Cc1sc2nc(SCC(=O)N3CCOCC3)nc(O)c2c1-c1ccccc1
InChIKey: LQBLWIPGDLKUNL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.51, ALogP 3.32, HBA 7, HBD 1, PSA 75.55, QED 0.53
Compound (SMILES): CCCOC(=O)CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)OCCC)C2=O)SC1=S
InChIKey: KBFJYVASJNXGQT-FOCLMDBBSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 518.7, ALogP 3.39, HBA 10, HBD 0, PSA 93.22, QED 0.22
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)/C=C/c2ccc(O)c(OC)c2)cc1
InChIKey: ZODULVRNJSKRQD-OQLLNIDSSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 486.52, ALogP 4.34, HBA 7, HBD 1, PSA 97.66, QED 0.38
Compound (SMILES): O=C(Cc1ccccc1)NC(C(=O)O)C(O)c1ccc([N+](=O)[O-])cc1
InChIKey: IFHGSFZYSMEXQO-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 344.32, ALogP 1.44, HBA 5, HBD 3, PSA 129.77, QED 0.51
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)N1CCC2(CC1)Nc1ccccc1-n1cccc12
InChIKey: VESHGKGXRCRQEQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 433.47, ALogP 4.34, HBA 6, HBD 2, PSA 101.67, QED 0.47
Compound (SMILES): CCOC(=O)C(O)(c1ccc(N(CC)C(=O)COc2ccccc2)cc1)C(F)(F)F
InChIKey: KJRPJDDBJUKQSP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.4, ALogP 3.43, HBA 5, HBD 1, PSA 76.07, QED 0.66
Compound (SMILES): O=C(Nc1ccc(F)cc1F)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)CC1
InChIKey: XPGSLMKKXAMKOS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.46, ALogP 2.85, HBA 4, HBD 2, PSA 99.34, QED 0.64
Compound (SMILES): O=C(Nc1cccnc1Cl)c1noc2c1CCc1ccccc1-2
InChIKey: OIIRGTUUPCKHCK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 325.75, ALogP 3.74, HBA 4, HBD 1, PSA 68.02, QED 0.73
Compound (SMILES): COc1ccccc1CNc1ncnc2onc(-c3ccc(Cl)cc3)c12
InChIKey: COUYNLJYWCDSBL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 366.81, ALogP 4.56, HBA 6, HBD 1, PSA 73.07, QED 0.56
Compound (SMILES): COC(=O)CCSC(=S)N1CCOCC1
InChIKey: KCOFPQXNTKLSPS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 249.36, ALogP 0.9, HBA 5, HBD 0, PSA 38.77, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccc(C)cc2)cc1
InChIKey: QTAWMMAEBSNCNW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 537.48, ALogP 1.48, HBA 7, HBD 4, PSA 159.23, QED 0.39
Compound (SMILES): COc1cc(C(=O)NC(=S)Nc2csc(-c3ccc(F)cc3)n2)cc(OC)c1OC
InChIKey: ZXLXLKZFEBKXFD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 447.51, ALogP 4.1, HBA 7, HBD 2, PSA 81.71, QED 0.55
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccccc2NC(=O)CSc2ccc(Cl)cc2)CC1
InChIKey: CULQEFVJYMPVNH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 90470 nM (pChEMBL 4.039999961853027)
Descriptors: MW 439.99, ALogP 3.15, HBA 5, HBD 1, PSA 69.72, QED 0.7
Compound (SMILES): Cc1sc(NC(=O)c2ccco2)c(CN2CCN(c3ccccn3)CC2)c1C
InChIKey: JVCOZJLKHRVZMW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.52, ALogP 3.93, HBA 6, HBD 1, PSA 61.61, QED 0.71
Compound (SMILES): COc1ncc2nc(-c3ccc(F)cc3)c(=O)n(-c3ccccc3)c2n1
InChIKey: RSBWHENPHTUAPP-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 348.34, ALogP 2.99, HBA 6, HBD 0, PSA 69.9, QED 0.57
Compound (SMILES): O=C(CNC(=O)c1ccco1)OCC(=O)c1ccccc1Cl
InChIKey: PKFMBGSLAIRLTG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.72, ALogP 2.09, HBA 5, HBD 1, PSA 85.61, QED 0.65
Compound (SMILES): O=C(CSc1nc[nH]n1)NCCCc1ccccc1
InChIKey: PIXMZSJCGNBJOG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 276.36, ALogP 1.65, HBA 4, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): CCSc1ccccc1C(=O)Nc1cccnc1
InChIKey: QJWGKXGWIXOWDY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.35, ALogP 3.45, HBA 3, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): CC1CC(C)CN(C(=O)COC(=O)c2ccc(Cl)nc2)C1
InChIKey: BYRDDSKVJUXLNQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.78, ALogP 2.4, HBA 4, HBD 0, PSA 59.5, QED 0.64
Compound (SMILES): Cc1c(C(=O)Oc2cccc3cccnc23)cccc1[N+](=O)[O-]
InChIKey: CUSNXHYJUYQOIV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 308.29, ALogP 3.67, HBA 5, HBD 0, PSA 82.33, QED 0.32
Compound (SMILES): CCCS(=O)(=O)N1CCCC(C(=O)NC2CCCCC2)C1
InChIKey: IIHITXVSFXELDJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 316.47, ALogP 1.89, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): CCNS(=O)(=O)c1ccc(C)cc1
InChIKey: OHPZPBNDOVQJMH-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 199.28, ALogP 1.29, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1Oc1ccsc1C(=O)O)c1ccccc1F
InChIKey: DPMXJCXLTGHXFC-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 357.36, ALogP 4.63, HBA 4, HBD 2, PSA 75.63, QED 0.7
Compound (SMILES): CC1Cc2nc(SCC(=O)Nc3nccs3)n(C)c(=O)c2S1
InChIKey: OEZMADCAVQEUFJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.48, ALogP 2, HBA 8, HBD 1, PSA 76.88, QED 0.67
Compound (SMILES): C[C@H]1CN(C2=C(Cl)C(=O)N(c3ccnc(Cl)c3)C2=O)CCN1
InChIKey: WDDARCQYRWEPSC-QMMMGPOBSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.2, ALogP 1.35, HBA 5, HBD 1, PSA 65.54, QED 0.65
Compound (SMILES): C=CCC(CC=C)(CNC(=O)C(=O)Nc1cc(C)ccc1OC)c1ccc(OC)c(OC)c1
InChIKey: ZOTYZOROUVYZRD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 452.55, ALogP 4.17, HBA 5, HBD 2, PSA 85.89, QED 0.39
Compound (SMILES): COc1ccc(Nc2oc(/C=C/c3cccc(OC)c3)nc2C#N)cc1
InChIKey: SVBIWUHWWSBPFZ-IZZDOVSWSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 347.37, ALogP 4.48, HBA 6, HBD 1, PSA 80.31, QED 0.71
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccco2)cc1OC
InChIKey: DVWCXYWEHYORHG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 420.42, ALogP 3.47, HBA 7, HBD 1, PSA 102.1, QED 0.58
Compound (SMILES): Cc1cc2oc(=O)c(CC(=O)O)c(C)c2c2occ(-c3ccc(F)cc3)c12
InChIKey: ZGLWQWRCKSOMKU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.34, ALogP 4.59, HBA 4, HBD 1, PSA 80.65, QED 0.54
Compound (SMILES): O=C(NC1CCS(=O)(=O)C1)/C(=C/c1ccco1)NC(=O)c1ccccc1
InChIKey: URZWIEAYHIQRMY-WJDWOHSUSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 374.42, ALogP 1.35, HBA 5, HBD 2, PSA 105.48, QED 0.77
Compound (SMILES): CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCc2ccc3c(c2)OCO3)CC1C
InChIKey: NZKDPRKWLAHCIN-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 467.34, ALogP 2.95, HBA 5, HBD 1, PSA 84.94, QED 0.75
Compound (SMILES): CCn1nc(-c2ccccc2)c2nc3ccccc3nc21
InChIKey: WKXGDKXWDPBUFH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 274.33, ALogP 3.67, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc4c(c3)OCO4)ccc21
InChIKey: RMRYSPOQYWILQE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 348.34, ALogP 1.66, HBA 7, HBD 1, PSA 99.77, QED 0.77
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)ONC2=NCCCCC2)cc1
InChIKey: FAEQHCLVRHWFSZ-SDNWHVSQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.36, ALogP 2.62, HBA 6, HBD 1, PSA 83.71, QED 0.53
Compound (SMILES): Cc1cc(C)n2cc(COc3ccccc3)nc2n1
InChIKey: OXASCDBNBUXIRX-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 253.31, ALogP 2.93, HBA 4, HBD 0, PSA 39.42, QED 0.72
Compound (SMILES): CCOC(=O)NN1C(=O)c2ccccc2NC1c1ccc(N(C)C)cc1
InChIKey: IWUJEXSCYGXFPP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.41, ALogP 2.98, HBA 5, HBD 2, PSA 73.91, QED 0.88
Compound (SMILES): CC(C)c1ccc(CN(C(=O)/C=C/c2ccco2)C2CCS(=O)(=O)C2)cc1
InChIKey: KEQZVWGAJISMRL-MDZDMXLPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 387.5, ALogP 3.63, HBA 4, HBD 0, PSA 67.59, QED 0.71
Compound (SMILES): c1ccn2c(SCc3ccc4c(c3)OCCO4)nnc2c1
InChIKey: JERCMROLIKHARP-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 299.36, ALogP 2.79, HBA 6, HBD 0, PSA 48.65, QED 0.7
Compound (SMILES): CCn1c(NC2CCCCC2)nc2ccccc21
InChIKey: NJWFKXMAIJGTGY-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 243.35, ALogP 3.8, HBA 3, HBD 1, PSA 29.85, QED 0.89
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3OC)n2C)cc1
InChIKey: VIKXRSPLOJZELV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 456.52, ALogP 3.31, HBA 9, HBD 1, PSA 104.57, QED 0.37
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NCC(c1ccc(N(C)C)cc1)N1CCCC1
InChIKey: FXOZYDOMCRJCMK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.94, ALogP 3.98, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): CC(C)(C)C1(C)OC(=O)C(=Cc2ccc(OCC(=O)Nc3ccccc3)cc2)C(=O)O1
InChIKey: FKVKCUPDIBOPLY-RGEXLXHISA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 423.47, ALogP 3.95, HBA 6, HBD 1, PSA 90.93, QED 0.44
Compound (SMILES): CCOC(=O)CCCNC(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2
InChIKey: VRGMIFZZCVUMNZ-SOFGYWHQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.37, ALogP 1.43, HBA 7, HBD 1, PSA 100.16, QED 0.4
Compound (SMILES): Cc1n[nH]c2c1C(c1cccnc1)N(c1ccc(Br)cc1)C2=O
InChIKey: MOGWLTMWNQFJDI-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 369.22, ALogP 3.63, HBA 3, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): COC(=O)c1ccc2c(=O)n(CC3CCCO3)c(SCC(=O)Nc3ccccc3OC)nc2c1
InChIKey: TXOYSPYWAFWUEW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 483.55, ALogP 3.1, HBA 9, HBD 1, PSA 108.75, QED 0.3
Compound (SMILES): Cc1cccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1
InChIKey: ZPHWBMFZZUNXAS-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 352.49, ALogP 3.9, HBA 6, HBD 1, PSA 57.18, QED 0.9
Compound (SMILES): Cc1nn(S(=O)(=O)c2ccc(F)cc2)c(C)c1S(=O)(=O)N1CCC(C)CC1
InChIKey: DJACZEINTYNXRZ-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 415.51, ALogP 2.3, HBA 6, HBD 0, PSA 89.34, QED 0.76
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)C(c3ccc(F)cc3)N2C1=O
InChIKey: DMSRUJBXNPIECM-BVOOQYFDSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 567.62, ALogP 3.85, HBA 5, HBD 2, PSA 97.98, QED 0.35
Compound (SMILES): COc1cccc(C(c2sc3nc(-c4ccco4)nn3c2O)N2CCC(O)CC2)c1
InChIKey: SDFXNKMAMMIRHZ-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 426.5, ALogP 3.31, HBA 9, HBD 2, PSA 96.26, QED 0.51
Compound (SMILES): CCC(CC)c1nnc(NC(=O)Cc2cccs2)s1
InChIKey: MGNLRFMKYVMKJF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.43, ALogP 3.68, HBA 5, HBD 1, PSA 54.88, QED 0.88
Compound (SMILES): COc1cc(Nc2nc(SCC#N)nc3ccccc23)cc(OC)c1OC
InChIKey: BVORSZLOYXWNMU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.45, ALogP 4.01, HBA 8, HBD 1, PSA 89.29, QED 0.48
Compound (SMILES): Cc1cc(C(F)(F)F)n2nc(-c3cnn(C)c3C(F)(F)F)c(Br)c2n1
InChIKey: MIHIWLMZBXPEFW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 428.13, ALogP 4.24, HBA 5, HBD 0, PSA 48.01, QED 0.55
Compound (SMILES): COc1ccc(C(=O)COC(=O)Cc2nnc(O)c3ccccc23)c(OC)c1
InChIKey: YOZIYBWACIFWTM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 382.37, ALogP 2.32, HBA 8, HBD 1, PSA 107.84, QED 0.49
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cncs1
InChIKey: BQSOZXHXKOKLMY-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 238.7, ALogP 3.05, HBA 3, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): NC(=O)NCC1CC1
InChIKey: IRQWLEOSDCDEHQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 114.15, ALogP 0.06, HBA 1, HBD 2, PSA 55.12, QED 0.52
Compound (SMILES): Cc1ccc(Nc2ccc(NCc3ccccc3)nn2)cc1C
InChIKey: ZSBMMNHQCUJYEZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.4, ALogP 4.45, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): COc1cn(-c2ccccc2)nc1C(=O)NCc1ccccc1
InChIKey: HBQFXCGAWWBDQU-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 307.35, ALogP 2.81, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): CCc1ccc(CNC(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)cc1
InChIKey: WUYXAZZQCASTDI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.9, ALogP 5.26, HBA 2, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1
InChIKey: NXXWWXJKCMHCQW-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 290.24, ALogP 2, HBA 7, HBD 0, PSA 121.17, QED 0.63
Compound (SMILES): CCNc1nc(OCC)nc(N2CCC(Cc3ccccc3)CC2)n1
InChIKey: QGUTZVANCZOJNM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 341.46, ALogP 3.16, HBA 6, HBD 1, PSA 63.17, QED 0.83
Compound (SMILES): O=C(CCCc1ccccc1)NCc1ccccc1Cl
InChIKey: QVLXISZNYUCCCP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 287.79, ALogP 3.98, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)c3cc(C)n(C)c3C)nc2c1
InChIKey: NRCLMCPBPJZHNZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 313.43, ALogP 3.8, HBA 4, HBD 1, PSA 50.68, QED 0.59
Compound (SMILES): C[S+]([O-])c1ccccc1-c1nc(-c2ccc(Cl)cc2)no1
InChIKey: BQUZSLPVXJROTR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 318.79, ALogP 3.79, HBA 4, HBD 0, PSA 61.98, QED 0.69
Compound (SMILES): COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)CC3N(C(=O)CCC(=O)O)CC2
InChIKey: QOCWNMNPHQHQTM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 397.43, ALogP 2.33, HBA 5, HBD 1, PSA 93.14, QED 0.82
Compound (SMILES): CN(C)c1ccnc(N(Cc2ccccc2)Cc2ccccc2)c1C#N.Cl
InChIKey: CAEURPQUAPKVTN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.45, ALogP 4.23, HBA 4, HBD 0, PSA 43.16, QED 0.67
Compound (SMILES): Cc1ccc(CNC(=O)Cn2cc(S(=O)(=O)Cc3ccccc3F)c3ccccc32)cc1
InChIKey: VCWHAQDKDBHXOX-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 450.54, ALogP 4.38, HBA 4, HBD 1, PSA 68.17, QED 0.45
Compound (SMILES): COc1ccc(-c2nc(NC(=O)CSc3nnc4ccccn34)ns2)cc1
InChIKey: XUDWOHGJDRHKLK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.47, ALogP 2.99, HBA 9, HBD 1, PSA 94.3, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccccc1CSc1nnc2ccccn12
InChIKey: KNMNBKXKTCGUGI-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 286.32, ALogP 2.93, HBA 6, HBD 0, PSA 73.33, QED 0.42
Compound (SMILES): C=C(Cl)COc1ccc2c(C)cc(=O)oc2c1
InChIKey: RWSOGXRLIXDZFL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 250.68, ALogP 3.23, HBA 3, HBD 0, PSA 39.44, QED 0.79
Compound (SMILES): COc1ccc(OC)c(CNC(=O)Cn2ncc3c([nH]c4ccc(C)cc43)c2=O)c1
InChIKey: LEKZTLHGXHZZRO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.44, ALogP 2.52, HBA 6, HBD 2, PSA 98.24, QED 0.51
Compound (SMILES): S=C(NC1CCCCC1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: KYBVUVYEFVLZDT-JXMROGBWSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 343.54, ALogP 3.52, HBA 2, HBD 1, PSA 18.51, QED 0.84
Compound (SMILES): CCOC(=O)Cn1cc(/C=C(\C#N)C(=O)N2CCOCC2)c2ccccc21
InChIKey: NEHLGCNKNKDTLC-RVDMUPIBSA-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 367.41, ALogP 1.97, HBA 6, HBD 0, PSA 84.56, QED 0.46
Compound (SMILES): CCS(=O)(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1ccccc1
InChIKey: JQOMFXLNIZTRGX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.52, ALogP 2.56, HBA 5, HBD 1, PSA 95.91, QED 0.8
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccco1)N(C(=O)c1csnn1)c1ccccc1
InChIKey: KISMRUAASXREPF-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 410.5, ALogP 3.97, HBA 6, HBD 1, PSA 88.33, QED 0.66
Compound (SMILES): CC(C)C#N
InChIKey: LRDFRRGEGBBSRN-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 69.11, ALogP 1.17, HBA 1, HBD 0, PSA 23.79, QED 0.42
Compound (SMILES): CCOc1ccc(CN2C(=O)CC(=O)N(S(=O)(=O)c3ccc(OCC)cc3)C2=O)cc1
InChIKey: XQRFDZKTPKYNIK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 446.48, ALogP 2.55, HBA 7, HBD 0, PSA 110.29, QED 0.57
Compound (SMILES): COC(=O)CC(NC(=S)NC(=O)c1ccccc1)c1ccc(Br)cc1
InChIKey: SPFRLMUNKIJDKL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.32, ALogP 3.36, HBA 4, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): Cc1ccc(Br)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1
InChIKey: JWZDCGYLIRCGIQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.32, ALogP 3.27, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): C=CCN1C(=O)C(C)NC1=S
InChIKey: SWGXBUZJLLMBHI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 170.24, ALogP 0.28, HBA 2, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): O=C(Cc1c(F)cccc1Cl)Nc1nccs1
InChIKey: ABLGONJGEBEUJZ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 270.72, ALogP 3.12, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)c3cccc(Cl)c3)cn(CC(=O)NCc3ccccc3)c2n1
InChIKey: MHLRFCNZBAIFHJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 445.91, ALogP 3.91, HBA 5, HBD 1, PSA 81.06, QED 0.46
Compound (SMILES): CCCCn1c(CCc2ccccc2)nc2cc3nc(O)c(C(C)C)nc3cc21
InChIKey: MEGXEGOTVRNVCS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.52, ALogP 5.39, HBA 5, HBD 1, PSA 63.83, QED 0.46
Compound (SMILES): COCCN(C(S)=Nc1cccc(C)c1)C(C)c1cccnc1
InChIKey: HPVORJRMLDDRNO-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 329.47, ALogP 4.02, HBA 3, HBD 1, PSA 37.72, QED 0.49
Compound (SMILES): N=C1N=C(N)c2cc3ccccc3cc21
InChIKey: JAWNWEKHDFBPSG-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Inducers of Hypoxia Response. (Class of assay: confirmatory) [Related pubchem assays: 914 (Primary screen.), 915 (Primary screen.)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 195.22, ALogP 1.88, HBA 2, HBD 2, PSA 62.23, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(Cl)c(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)c1
InChIKey: AZFKAFXNCQNJAI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 406.89, ALogP 2.73, HBA 4, HBD 1, PSA 83.55, QED 0.83
Compound (SMILES): COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: JCPADRHGNLEBGE-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 492.59, ALogP 2.41, HBA 7, HBD 1, PSA 111.24, QED 0.58
Compound (SMILES): COc1ccc(C(C)=O)cc1COc1nc(C)nc2ccccc12
InChIKey: MHUHWCSMSOGZSE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 322.36, ALogP 3.73, HBA 5, HBD 0, PSA 61.31, QED 0.67
Compound (SMILES): CCN(C(=O)Cn1cnc2onc(-c3ccc(F)cc3)c2c1=O)c1ccc(OC)cc1
InChIKey: WJPKJEBUPNLDAA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 422.42, ALogP 3.25, HBA 7, HBD 0, PSA 90.46, QED 0.47
Compound (SMILES): CCN(CC)C(=O)COC(=O)C1=NN(c2cc(C)ccc2C)C(=O)CC1
InChIKey: GEQFKQSSTMBERB-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 359.43, ALogP 2.2, HBA 5, HBD 0, PSA 79.28, QED 0.73