lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSC1=Nc2ccccc2C2=NC(c3ccccc3)C(=O)N12)NC1CCCCC1
InChIKey: REBRIOSAXOKTNJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 432.55, ALogP 4.2, HBA 5, HBD 1, PSA 74.13, QED 0.79
Compound (SMILES): COc1ccc2[nH]cc(CCNc3cc(-c4ccccc4C)ncn3)c2c1
InChIKey: KNFWSOQBHLPKEI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.45, ALogP 4.6, HBA 4, HBD 2, PSA 62.83, QED 0.53
Compound (SMILES): Cc1nc2ccccn2c1C(=O)NNC(=O)Nc1ccccc1
InChIKey: UTQDKLZEUUXTEG-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: QFRET-based counterscreen for inhibitors of PFM18AAP: biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 2178 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 309.33, ALogP 2.11, HBA 4, HBD 3, PSA 87.53, QED 0.63
Compound (SMILES): CCCCOc1nc2ccccc2c(=O)n1-c1ccccc1
InChIKey: WPWUMAZTBQXSIV-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 294.35, ALogP 3.56, HBA 4, HBD 0, PSA 44.12, QED 0.68
Compound (SMILES): CCOC(=O)N1CCN(c2cc(=O)n(-c3ccc(Br)cc3)c(=O)[nH]2)CC1
InChIKey: KYDLQAOXNMMUPA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.27, ALogP 1.57, HBA 6, HBD 1, PSA 87.64, QED 0.81
Compound (SMILES): CCOc1ccc(-c2cn(-c3ccc(OC)cc3)c(SCC(=O)Nc3ccccc3Cl)n2)cc1
InChIKey: IILHXHQFHWPUBW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 494.02, ALogP 6.33, HBA 6, HBD 1, PSA 65.38, QED 0.28
Compound (SMILES): O=C(NNC(=O)c1ccc(SCC2CCCO2)c([N+](=O)[O-])c1)c1ccc(F)cc1
InChIKey: LTIDOBMEWLHQQX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 419.43, ALogP 3.08, HBA 6, HBD 2, PSA 110.57, QED 0.42
Compound (SMILES): CSc1cc(-c2ccc(Cl)cc2)c(C(=O)N2CCCC2)s1
InChIKey: PXFHOLXIKQUISI-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 337.9, ALogP 5.03, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCCc1cc(=O)[nH]c(Nc2ccccc2O)n1
InChIKey: HHBWTOYJZAJNEY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 245.28, ALogP 2.17, HBA 4, HBD 3, PSA 78.01, QED 0.72
Compound (SMILES): COC(=O)C1CCN(c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)CC1
InChIKey: ABDCNXRDSSCYKW-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.4, ALogP 1.43, HBA 6, HBD 1, PSA 84.4, QED 0.84
Compound (SMILES): COC(=O)[C@@H]1CC[C@@](C)(c2ccc(OC)cc2)C1(C)C
InChIKey: XXSJMTSZOJCSTM-YOEHRIQHSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 276.38, ALogP 3.56, HBA 3, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): O=C(Nc1ncc2c(n1)CC(c1cccc(Cl)c1)CC2=O)c1ccco1
InChIKey: FNOKSIVFDDZVMD-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 367.79, ALogP 3.89, HBA 5, HBD 1, PSA 85.09, QED 0.76
Compound (SMILES): C=CCO[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: PZBPKYOVPCNPJY-AWEZNQCLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 297.19, ALogP 4.13, HBA 3, HBD 0, PSA 27.05, QED 0.75
Compound (SMILES): COc1ccc(CCC(=O)N2CCc3ccccc32)cc1
InChIKey: YNLDGIXBZMPJDY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 281.36, ALogP 3.22, HBA 2, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): CN(C)c1ccc(NC(=O)CN2C(=O)CN=C(c3ccccc3)c3ccccc32)cc1
InChIKey: INHKRAUHZHFOQE-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 412.49, ALogP 3.58, HBA 4, HBD 1, PSA 65.01, QED 0.7
Compound (SMILES): COc1ccccc1CC(Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1
InChIKey: FQFJIJMMCVBRBL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.47, ALogP 5.02, HBA 3, HBD 2, PSA 66.59, QED 0.43
Compound (SMILES): CCN(CC(=O)NC1CCS(=O)(=O)C1)c1nc(-c2ccccc2)nc2ccccc12
InChIKey: BYAGORXTGDBMOP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.53, ALogP 2.43, HBA 6, HBD 1, PSA 92.26, QED 0.65
Compound (SMILES): O=C(NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1ccco1
InChIKey: IEMAQEYJNKWRGC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 411.46, ALogP 1.13, HBA 7, HBD 3, PSA 121.11, QED 0.51
Compound (SMILES): O=C(Nc1ccc(NC(=O)C2CCCCC2)cn1)c1ccco1
InChIKey: RNXYQZUWDQMJLD-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 313.36, ALogP 3.45, HBA 4, HBD 2, PSA 84.23, QED 0.91
Compound (SMILES): CCOC(=O)C1CCN(Cc2ccccn2)CC1.O=C(O)C(=O)O
InChIKey: QTWVUPCBHZGTEU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 248.33, ALogP 1.86, HBA 4, HBD 0, PSA 42.43, QED 0.76
Compound (SMILES): CC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1
InChIKey: AGPRQCZNWVIJFR-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 404.46, ALogP 3.07, HBA 4, HBD 1, PSA 83.55, QED 0.78
Compound (SMILES): CCN1CCCC1Cn1cnc2c3cc(Cl)ccc3nc-2c1O
InChIKey: ZUVUPPPKADRUNF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 330.82, ALogP 3.38, HBA 5, HBD 1, PSA 54.18, QED 0.8
Compound (SMILES): OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)c1nc2cc(Cl)ccc2[nH]1
InChIKey: OTJUGWIBOBZMSV-GWOFURMSSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 302.71, ALogP -0.68, HBA 6, HBD 6, PSA 129.83, QED 0.43
Compound (SMILES): COc1cccc(/C=C2\SC(=S)N(CCCC(=O)N3CCCC3)C2=O)c1
InChIKey: FSZVGHITOGEMAS-SSZFMOIBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 31495.4 nM (pChEMBL 4.5)
Descriptors: MW 390.53, ALogP 3.3, HBA 5, HBD 0, PSA 49.85, QED 0.55
Compound (SMILES): O=C(O)COc1ccc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1
InChIKey: FIXLWAQZIGIRGY-MHWRWJLKSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 385.47, ALogP 3.55, HBA 5, HBD 1, PSA 66.84, QED 0.61
Compound (SMILES): Cc1cc(-c2ccccc2)nc(O)c1C#N
InChIKey: DIKYSAWZOUGXTO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 210.24, ALogP 2.63, HBA 3, HBD 1, PSA 56.91, QED 0.79
Compound (SMILES): Cc1ccc2cc(CN(CC3CCCO3)C(S)=NCc3ccco3)c(O)nc2c1C
InChIKey: TYNMFTZNIMQJED-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 425.55, ALogP 4.62, HBA 5, HBD 2, PSA 71.09, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)n2c(CN3CCOCC3)nc3ccccc32)cc1
InChIKey: QXWSUTVMZSLXRC-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 413.54, ALogP 3.4, HBA 6, HBD 0, PSA 64.43, QED 0.66
Compound (SMILES): CC(=O)NC(Cc1ccccc1C)C(=O)NC1CCN(C(=O)c2cccc(C)c2)CC1
InChIKey: SMHWXZMZOBKIML-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 421.54, ALogP 2.77, HBA 3, HBD 2, PSA 78.51, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(OCc2ccc(C(=O)NN)o2)cc1
InChIKey: HMQCCNVWLFAOLM-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 288.35, ALogP 2.76, HBA 4, HBD 2, PSA 77.49, QED 0.51
Compound (SMILES): CCOc1ccc2nc(Cl)c(C3CC(c4ccccc4)=NN3C(=O)CCC(=O)O)cc2c1
InChIKey: UHHWCEKYLGLFJV-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 451.91, ALogP 4.83, HBA 5, HBD 1, PSA 92.09, QED 0.52
Compound (SMILES): Cc1ccccc1-n1c(SCC(=O)c2ccccc2)nnc1-c1ccc(F)cc1
InChIKey: ITAXUHFMNHUGHD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 403.48, ALogP 5.36, HBA 5, HBD 0, PSA 47.78, QED 0.32
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3nc(C4CC4)nc4sc(C)c(C)c34)CC2)cc1.Cl
InChIKey: JOFHIQOQDMCVJY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 422.55, ALogP 4.16, HBA 6, HBD 0, PSA 58.56, QED 0.63
Compound (SMILES): O=C1/C(=C/c2cccs2)N=C(c2cccs2)N1Nc1ccccc1
InChIKey: VTBVJCRDJRPHLQ-QINSGFPZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.46, ALogP 4.47, HBA 5, HBD 1, PSA 44.7, QED 0.71
Compound (SMILES): CCCCOC(=O)Cn1c(=O)c2c(nc(Br)n2Cc2ccccc2)n(C)c1=O
InChIKey: RVVONXJAJXTIKM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 449.31, ALogP 2.05, HBA 8, HBD 0, PSA 88.12, QED 0.31
Compound (SMILES): COC(=O)Cc1n[nH]c2c1C1(C(=O)N(Cc3ccccc3)c3ccccc31)C(C#N)=C(N)O2
InChIKey: KCRVMUUDPMVTGY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 441.45, ALogP 2.04, HBA 7, HBD 2, PSA 134.33, QED 0.59
Compound (SMILES): Cc1cc(C(=O)CCl)c(C)n1-c1ccon1
InChIKey: AMUMCOAHTVMOAC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 238.67, ALogP 2.5, HBA 4, HBD 0, PSA 48.03, QED 0.61
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)CSc2cc(Cl)ccc2Cl)c(=O)n(C)c1=O
InChIKey: NGFWBXIASZRBTO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 416.33, ALogP 3.07, HBA 7, HBD 1, PSA 87.09, QED 0.58
Compound (SMILES): Cc1nn(S(=O)(=O)N2CCOCC2)c(C)c1Br
InChIKey: FCXSMVYJLATLKF-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 324.2, ALogP 0.69, HBA 5, HBD 0, PSA 64.43, QED 0.8
Compound (SMILES): Cc1cc(=O)n2nc(N3CCC(C(=O)N4CCN(C)CC4)CC3)sc2n1
InChIKey: YJPUGOCGTQNIKP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 376.49, ALogP 0.45, HBA 8, HBD 0, PSA 74.05, QED 0.76
Compound (SMILES): CN(C)c1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1
InChIKey: INFLVPGJBQKTPD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.45, ALogP 4.38, HBA 5, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(Br)s1)N1CCC(N2CCCCC2)CC1
InChIKey: LDOQBONBCCLHFH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.42, ALogP 2.27, HBA 5, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): COc1cccc(CC2(CO)CCCN(Cc3[nH]c4ccc(C)cc4c3C)C2)c1
InChIKey: FLBXKEKDPVBZPV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 392.54, ALogP 4.61, HBA 3, HBD 2, PSA 48.49, QED 0.64
Compound (SMILES): O=C(O)c1ccc(Sc2nnc(-c3cccc(Br)c3)o2)c([N+](=O)[O-])c1
InChIKey: HLBQXKWSQHMOGB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 422.22, ALogP 4.26, HBA 7, HBD 1, PSA 119.36, QED 0.48
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c(C#N)c1C
InChIKey: OHARTMJXVWTQQO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 495.58, ALogP 4.11, HBA 7, HBD 1, PSA 116.57, QED 0.51
Compound (SMILES): COc1cc(CN2CCC(C(=O)N3CCC(C)CC3)CC2)cc(Br)c1O.O=C(O)C(=O)O
InChIKey: XJTGTBIYQIUYJF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 425.37, ALogP 3.63, HBA 4, HBD 1, PSA 53.01, QED 0.8
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)C(=O)Nc1ccc(C)c(C)c1
InChIKey: QVMDLRZXRCRGJH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 310.35, ALogP 3.08, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): COCC(=O)NCCc1nc(-c2ccccc2)cs1
InChIKey: ACUVGOPMSQOQMD-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 276.36, ALogP 2.12, HBA 4, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): CCNC(=O)c1c(NC(=O)c2cc(-c3ccc(C)c(C)c3O)[nH]n2)sc2c1CCCC2
InChIKey: CULGOHHUJHGCDM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 438.55, ALogP 4.34, HBA 5, HBD 4, PSA 107.11, QED 0.48
Compound (SMILES): CCOc1ccc2nc(C)cc(C(=O)O)c2c1
InChIKey: AKVKKKRSRDQMPD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 231.25, ALogP 2.64, HBA 3, HBD 1, PSA 59.42, QED 0.88
Compound (SMILES): CC(Nc1ccc(Br)cn1)c1cc(Cl)ccc1O
InChIKey: DMNOHUCRAOCAAX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.61, ALogP 4.38, HBA 3, HBD 2, PSA 45.15, QED 0.88
Compound (SMILES): Cc1cc(C(=O)Cn2cc(C(F)(F)F)ccc2=O)c(C)n1Cc1ccccc1
InChIKey: RGSGTUIDJXHTTO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Counterscreen for S1P2 Agonists: Dose Response High Throughput Cell-Based Screen to Identify Activators of CRE-BLA: S1P2 Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 729, 843, 854 ]
Measurement: EC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 388.39, ALogP 4.22, HBA 4, HBD 0, PSA 44, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)C2CC(=O)N(c3ccc4c5c(cccc35)CC4)C2)cc1
InChIKey: WUIUCBUWCNAYKS-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 370.45, ALogP 4.24, HBA 2, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): COC(=O)c1cccc(C#CC(NP(=O)(c2ccccc2)c2ccccc2)c2ccccc2)c1
InChIKey: KCKPDQZCERZALD-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 465.49, ALogP 5.08, HBA 3, HBD 1, PSA 55.4, QED 0.25
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)no1
InChIKey: ZPVSVUQDRSPSFO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.85, ALogP 4.08, HBA 5, HBD 3, PSA 113.33, QED 0.59
Compound (SMILES): O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIKey: OZYQTYYVJNUVMW-MHWRWJLKSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 407.34, ALogP 3.11, HBA 7, HBD 1, PSA 135.9, QED 0.3
Compound (SMILES): COc1cccc(CN2C(=O)C(C)N(C(=O)c3ccccc3)c3ccccc32)c1
InChIKey: REHRJNWSWYCNIP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.45, ALogP 4.28, HBA 3, HBD 0, PSA 49.85, QED 0.67
Compound (SMILES): Cc1ccc(C2=NN(CC(=O)NCc3ccco3)C(=O)CC2)cc1
InChIKey: MNULYVGTRQLCES-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 325.37, ALogP 2.23, HBA 4, HBD 1, PSA 74.91, QED 0.92
Compound (SMILES): Oc1[nH]c2ccccc2c1N=NC(S)=NCCc1ccccc1
InChIKey: HWFFXURJZWWYGJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.41, ALogP 4.49, HBA 3, HBD 3, PSA 73.1, QED 0.28
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3[nH]c(-c4cccc(OC)c4)cc(=O)c3c2)cc1
InChIKey: SILQXLVFYIWMQI-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 400.43, ALogP 4.46, HBA 4, HBD 2, PSA 80.42, QED 0.52
Compound (SMILES): CNC(=Nc1cc(Cl)ccc1Cl)SC1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O
InChIKey: AFXPYHKXSBBVDU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 466.35, ALogP 4.05, HBA 6, HBD 1, PSA 88.07, QED 0.32
Compound (SMILES): COc1ccc(NC(=O)CN(C)CC(=O)c2cc(C)n(Cc3ccccc3)c2C)cc1
InChIKey: IIEAJSOCKCWBEP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Counterscreen for S1P2 Agonists: Dose Response High Throughput Cell-Based Screen to Identify Activators of CRE-BLA: S1P2 Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 729, 843, 854 ]
Measurement: EC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 419.53, ALogP 3.92, HBA 5, HBD 1, PSA 63.57, QED 0.53
Compound (SMILES): O=C(CCCSc1nc2ccccc2[nH]1)Nc1nnc(C2CC2)s1
InChIKey: XETBDCJIXKFVHG-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 359.48, ALogP 3.8, HBA 6, HBD 2, PSA 83.56, QED 0.5
Compound (SMILES): Fc1ccc(N2N=C(c3cccs3)CC2c2ccco2)c(F)c1
InChIKey: VGXQEISAEAIRBX-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 330.36, ALogP 4.98, HBA 4, HBD 0, PSA 28.74, QED 0.68
Compound (SMILES): CC(C)CC1=C/C(=C/c2ccc(-c3ccccc3)o2)C(=O)O1
InChIKey: TUOCIJUKVDYMLV-PTNGSMBKSA-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 294.35, ALogP 4.82, HBA 3, HBD 0, PSA 39.44, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(-c3ccccc3N)n2C)cc1C
InChIKey: KRSPVOYQYAXOBD-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 352.46, ALogP 3.66, HBA 6, HBD 1, PSA 73.8, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Br)cc1F)c1cc(S(=O)(=O)NCc2ccc(F)cc2)ccc1F
InChIKey: BGOOHSCMEIULPW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 499.31, ALogP 4.6, HBA 3, HBD 2, PSA 75.27, QED 0.52
Compound (SMILES): COC(=O)c1cccc(NS(=O)(=O)c2ccc(OC)cc2)c1C
InChIKey: YIIOQNZNHNSROZ-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 335.38, ALogP 2.59, HBA 5, HBD 1, PSA 81.7, QED 0.85
Compound (SMILES): CCOC(=O)c1cnc2c(ccc3ccccc32)c1NCCO
InChIKey: QYFGBIBBYGFKBS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 310.35, ALogP 2.97, HBA 5, HBD 2, PSA 71.45, QED 0.56
Compound (SMILES): COc1cccc2c(=O)n(CC(=O)N3CCC(C)CC3)ccc12
InChIKey: CULFENCXJCOROP-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 314.39, ALogP 2.27, HBA 4, HBD 0, PSA 51.54, QED 0.87
Compound (SMILES): COc1cc(NC(=O)c2c(F)cccc2F)nc(OC)n1
InChIKey: BVZJJQLUSQOTJI-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 295.25, ALogP 2.02, HBA 5, HBD 1, PSA 73.34, QED 0.93
Compound (SMILES): Cc1nc2c3cnn(-c4ccccc4)c3ncn2n1
InChIKey: MRFOPFAYEISVMV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 250.26, ALogP 1.77, HBA 6, HBD 0, PSA 60.9, QED 0.52
Compound (SMILES): COCC(=O)NC1CCN(CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])CC1
InChIKey: XKEHIJDFRYPCOI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.4, ALogP 0.77, HBA 7, HBD 2, PSA 123.04, QED 0.5
Compound (SMILES): Cc1nc(N)sc1-c1csc(Nc2ncccn2)n1
InChIKey: FHVNBKUGDCJKHS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 290.38, ALogP 2.69, HBA 8, HBD 2, PSA 89.61, QED 0.77
Compound (SMILES): O=C(COC(=O)c1cccc(-n2cnnn2)c1)c1ccc(Br)cc1
InChIKey: GAYZIKUOQQSSNF-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 387.19, ALogP 2.46, HBA 7, HBD 0, PSA 86.97, QED 0.49
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2cccnc2)c(C)c1
InChIKey: OCRTZVQRDLPUHK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 446.53, ALogP 0.79, HBA 6, HBD 2, PSA 117.7, QED 0.63
Compound (SMILES): COCCCNC(=O)Cn1c(=O)n(-c2ccc(C)cc2)c(=O)c2c1c1cc(C)ccc1n2C
InChIKey: SYSYPHLLKXTGBU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 448.52, ALogP 2.41, HBA 7, HBD 1, PSA 87.26, QED 0.44
Compound (SMILES): COc1ccc(CNc2nc3ccc(C)cc3s2)c(OC)c1OC
InChIKey: NKOQVIPWGRFBHI-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 344.44, ALogP 4.24, HBA 6, HBD 1, PSA 52.61, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc1)N1CCCC1
InChIKey: UBTWVNUSFSQTKB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 494.6, ALogP 1.15, HBA 8, HBD 0, PSA 109.35, QED 0.61
Compound (SMILES): COC(=O)COc1cc(C)cc2oc(=O)c3c(c12)CCCC3
InChIKey: XWECJLSKKFKBAX-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 302.33, ALogP 2.53, HBA 5, HBD 0, PSA 65.74, QED 0.64
Compound (SMILES): COc1ccc2cc(C(=O)C3CCCN(Cc4cccc(C)n4)C3)ccc2c1
InChIKey: XXLDPDOCCFMHIA-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 374.48, ALogP 4.65, HBA 4, HBD 0, PSA 42.43, QED 0.61
Compound (SMILES): COc1ccc(Br)cc1CNC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O
InChIKey: UEKNRKHAAYSVAF-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 472.34, ALogP 2.6, HBA 5, HBD 2, PSA 89.43, QED 0.53
Compound (SMILES): COc1cccc(C2=NN=C(NCc3ccccc3)SC2)c1
InChIKey: REBDERWHPLOIJQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.41, ALogP 3.29, HBA 5, HBD 1, PSA 45.98, QED 0.94
Compound (SMILES): CCCCCCOc1ccc(-c2ccc(C#N)cn2)cc1
InChIKey: DJNIXEJOZSKFOD-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 280.37, ALogP 4.58, HBA 3, HBD 0, PSA 45.91, QED 0.7
Compound (SMILES): COCCN(C(=O)COc1ccccc1)c1nnc(-c2cccnc2)s1
InChIKey: YKGIEHUMLGLFHI-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 370.43, ALogP 2.66, HBA 7, HBD 0, PSA 77.44, QED 0.61
Compound (SMILES): COc1ccc(OCc2cc(C(=O)N3CCCC(OC)C3)no2)c2ccccc12
InChIKey: DFGZDXVUEQRSGU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.44, ALogP 3.67, HBA 6, HBD 0, PSA 74.03, QED 0.63