lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)CSc1ccccc1
InChIKey: BDCUGNUJKQVACG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 281.38, ALogP 4.45, HBA 2, HBD 1, PSA 32.86, QED 0.57
Compound (SMILES): Cc1ccc(-c2nnc3ccc(SCC(=O)N4CCCc5ccccc54)nn23)cc1
InChIKey: AZERSRBGMJDDFL-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 415.52, ALogP 4.17, HBA 6, HBD 0, PSA 63.39, QED 0.47
Compound (SMILES): c1ccc2c(CSCc3nc4ccccc4[nH]3)cccc2c1
InChIKey: QYJWRVSBTQDZLZ-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 304.42, ALogP 5.15, HBA 2, HBD 1, PSA 28.68, QED 0.56
Compound (SMILES): Cc1cccc(CSc2cccc3cccnc23)c1
InChIKey: ITYHSNAOBNKVNB-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 265.38, ALogP 4.84, HBA 2, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): CC(=O)NC(SC(=S)N(C)C)C(Cl)(Cl)Cl
InChIKey: DFTATZQBDBNHLQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.67, ALogP 2.4, HBA 3, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): CCCCOC(=O)Oc1ccc2c(=O)c(Oc3cccc(C)c3)coc2c1
InChIKey: GMJFNNNSNDVVLY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.39, ALogP 5.21, HBA 6, HBD 0, PSA 74.97, QED 0.34
Compound (SMILES): Cc1c(C=O)c2ccccn2c1C(=O)c1cccs1
InChIKey: NKVXBYYGVBAWID-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 269.32, ALogP 3.35, HBA 4, HBD 0, PSA 38.55, QED 0.54
Compound (SMILES): Cc1ccc(C2CC2c2nnc(S)n2-c2cccc(Cl)c2)cc1
InChIKey: XOELQQAHXNBRBG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.87, ALogP 4.79, HBA 4, HBD 1, PSA 30.71, QED 0.69
Compound (SMILES): CCCSc1nnc(Nc2ccccc2C)s1
InChIKey: XHCURWOKPZKPES-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 265.41, ALogP 4.09, HBA 5, HBD 1, PSA 37.81, QED 0.83
Compound (SMILES): O=C1NC(=S)NC(=O)C1=NNc1ccc(-c2ccccc2)cc1[N+](=O)[O-]
InChIKey: SNUSEFBDJKUCGR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 369.36, ALogP 1.56, HBA 7, HBD 3, PSA 125.73, QED 0.43
Compound (SMILES): CC1CN=C(NC(=O)c2cccc([N+](=O)[O-])c2)S1.Cl
InChIKey: SYXCVGGTVAIMSG-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 265.29, ALogP 1.82, HBA 5, HBD 1, PSA 84.6, QED 0.65
Compound (SMILES): COc1cccc(CN2CCNC(=O)C2CC(=O)NC2CCCCCCC2)c1
InChIKey: JIZCOJWOXYUVCL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 387.52, ALogP 2.61, HBA 4, HBD 2, PSA 70.67, QED 0.79
Compound (SMILES): N#C/C(=C/c1ccncc1)c1nc2ccccc2s1
InChIKey: FCXZLKYKVRYTIB-XFXZXTDPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.32, ALogP 3.76, HBA 4, HBD 0, PSA 49.57, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)c2cn(-c3cccc(C)n3)cn2)cc1
InChIKey: ICOLKPMGUSJQIW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 292.34, ALogP 3.14, HBA 4, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2ccc3[nH]c4c(c3c2)CCCC4)cc1
InChIKey: MRHRCNMHLQJQSF-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 439.58, ALogP 4.01, HBA 3, HBD 2, PSA 82.27, QED 0.58
Compound (SMILES): O=C(Nc1ccc(-c2cnco2)cc1)c1ccc(Cl)cc1
InChIKey: GBHGIKNABIHIIF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.73, ALogP 4.25, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)c3cc(C)on3)s2)cc1
InChIKey: HBAKYYPAFFDXGL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.34, ALogP 2.76, HBA 7, HBD 1, PSA 90.14, QED 0.8
Compound (SMILES): O=C(CN1C(=O)COCC1=O)N1CCOCC1
InChIKey: JFOGSCIZRLSHMZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 242.23, ALogP -1.77, HBA 5, HBD 0, PSA 76.15, QED 0.54
Compound (SMILES): O=C(OCC(=O)N1CCCC1)c1ccccc1OCc1ccccc1
InChIKey: LTJZIBLJNWTDDU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 339.39, ALogP 3.04, HBA 4, HBD 0, PSA 55.84, QED 0.76
Compound (SMILES): N#CCSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCCC3
InChIKey: XDFGIJJLUOIQRH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.52, ALogP 4.46, HBA 6, HBD 0, PSA 58.68, QED 0.6
Compound (SMILES): CCOC(=O)/C=C1\SCC(=O)N1CC(=O)Nc1ccc2c(c1)CCC2
InChIKey: CZXKABZGZBYGHS-MFOYZWKCSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 360.44, ALogP 2.09, HBA 5, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): COc1cccc(N(CC(=O)NCCSc2ccccc2)S(C)(=O)=O)c1
InChIKey: UREMWCIUVCYGLI-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 394.52, ALogP 2.37, HBA 5, HBD 1, PSA 75.71, QED 0.52
Compound (SMILES): CCOc1cc(NC(=O)C2CC2)c(OCC)cc1NC(=O)c1ccccn1
InChIKey: SVOBXEZSSBSDSJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.42, ALogP 3.48, HBA 5, HBD 2, PSA 89.55, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ncccn1
InChIKey: ZFABCZIOQKGCFX-HWKANZROSA-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 294.14, ALogP 3.44, HBA 3, HBD 1, PSA 54.88, QED 0.88
Compound (SMILES): O=C1/C(=C/c2cccs2)COc2ccccc21
InChIKey: ZNSDCNJMPKNYLO-CSKARUKUSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 242.3, ALogP 3.41, HBA 3, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): Cn1cccc1C(C#N)c1ncc(C(F)(F)F)cc1Cl
InChIKey: JTNPPBPABKEVAW-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 299.68, ALogP 3.75, HBA 3, HBD 0, PSA 41.61, QED 0.85
Compound (SMILES): Nc1nn(-c2ccccc2)nc1C(=O)OCc1ccccc1
InChIKey: YQGXKCNAONWAIF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 294.31, ALogP 2.21, HBA 6, HBD 1, PSA 83.03, QED 0.75
Compound (SMILES): C=CCn1c(NCc2c[nH]c3ccccc23)nc2ccccc21
InChIKey: WKTFPOCDDBYKAJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 302.38, ALogP 4.32, HBA 3, HBD 2, PSA 45.64, QED 0.54
Compound (SMILES): Cc1cc(N(CCO)CCO)ccc1C(c1ccc(N(CCO)CCO)cc1C)c1ccccc1Cl
InChIKey: DFDZPXSITVUUKS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 513.08, ALogP 3.72, HBA 6, HBD 4, PSA 87.4, QED 0.26
Compound (SMILES): CCCCCNC(=O)c1ccc2c(=O)n(CCCOCC)c(=S)[nH]c2c1
InChIKey: AVQIKIYVBZPFSU-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 377.51, ALogP 3.41, HBA 5, HBD 2, PSA 76.12, QED 0.49
Compound (SMILES): O=C(NCCCN1CCCC1)c1ccc2c(Cl)c3c(nc2c1)CCCC3
InChIKey: NDVNRMFVHPDGAY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 371.91, ALogP 3.98, HBA 3, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): Cc1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCO3)o1
InChIKey: OZYLJAIYPGSIHE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 334.34, ALogP 3.77, HBA 7, HBD 1, PSA 73.82, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)NC2CCCCCC2)o1
InChIKey: HKHDEDOAQXOKMS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 221.3, ALogP 3.04, HBA 2, HBD 1, PSA 42.24, QED 0.78
Compound (SMILES): COCCCn1c(Cc2csc(Nc3ccccc3)n2)nnc1SCC(N)=O
InChIKey: HZPARVRXGLIIIO-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 = 35210.5 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.55, ALogP 2.68, HBA 9, HBD 2, PSA 107.95, QED 0.36
Compound (SMILES): COc1cccc(C(c2sc3ncnn3c2O)N2CC(C)OC(C)C2)c1
InChIKey: CHYVAKAFGGCNES-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 374.47, ALogP 2.7, HBA 8, HBD 1, PSA 72.12, QED 0.76
Compound (SMILES): Sc1c2c(nc3ncnn13)CCC2
InChIKey: OSCFGEHQIKEFAD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 192.25, ALogP 0.9, HBA 5, HBD 1, PSA 43.08, QED 0.5
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(Cc2ccccc2)CC1
InChIKey: JXOAFFVZSJCHFB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 457.6, ALogP 2.58, HBA 5, HBD 0, PSA 70.16, QED 0.64
Compound (SMILES): CCCCn1c(SCC(=O)Nc2nnc(C(C)C)s2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: RGGFWCJMHSXCCJ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 = 6890 nM (pChEMBL 5.159999847412109)
Descriptors: MW 451.58, ALogP 1.94, HBA 11, HBD 1, PSA 116.7, QED 0.52
Compound (SMILES): O=C(Nc1nc2c(s1)CCCC2)C1COc2ccccc2O1
InChIKey: XRFMZIUCILVPKF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.38, ALogP 2.8, HBA 5, HBD 1, PSA 60.45, QED 0.93
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIKey: CHAKNUAHQDBPFY-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 416.51, ALogP 4.5, HBA 6, HBD 1, PSA 76.88, QED 0.53
Compound (SMILES): O=C1c2ccccc2NC(c2ccccc2O)N1NS(=O)(=O)c1ccccc1
InChIKey: GIYRAABRQVVESI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.44, ALogP 2.85, HBA 5, HBD 3, PSA 98.74, QED 0.63
Compound (SMILES): CCCN=C(S)N(Cc1ccccc1)Cc1nc(O)c2ccccc2n1
InChIKey: FXPJNJZVLCYTTB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 366.49, ALogP 4.03, HBA 4, HBD 2, PSA 61.61, QED 0.39
Compound (SMILES): Cc1c(O)ccc(C(=O)COc2ccc(F)cc2)c1O
InChIKey: RLOLRZXFHVACHY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 276.26, ALogP 2.81, HBA 4, HBD 2, PSA 66.76, QED 0.84
Compound (SMILES): COc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)cc([N+](=O)[O-])c1O
InChIKey: VJENMDSEFQBGFK-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: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 375.34, ALogP 1.96, HBA 8, HBD 5, PSA 170.42, QED 0.33
Compound (SMILES): CC1CN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC(C)O1
InChIKey: FRPPZYHJVXVLNL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 309.28, ALogP 1.75, HBA 6, HBD 0, PSA 115.82, QED 0.62
Compound (SMILES): N#C/C(=C\c1ccc(/C=C(/C#N)c2nn(CCO)c(N)c2C#N)cc1)c1nn(CCO)c(N)c1C#N
InChIKey: SLDWQWCWXOAYKY-BUOZRGFLSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  2850 nM (pChEMBL 5.545000076293945)
Descriptors: MW 480.49, ALogP 1.1, HBA 12, HBD 4, PSA 223.3, QED 0.34
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NNC(=O)c1ccncc1
InChIKey: NRDXBXOKEQYQOY-VBKFSLOCSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 460.97, ALogP 3.18, HBA 6, HBD 2, PSA 91.4, QED 0.39
Compound (SMILES): CN(C)c1cccc2c1c(NC(=O)Nc1ccc(Cl)cc1Cl)nn2C
InChIKey: QCGAOQSBRDAJNZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.26, ALogP 4.59, HBA 4, HBD 2, PSA 62.19, QED 0.7
Compound (SMILES): Cc1ccc(CNC(=O)Cc2csc(Nc3nc(S)nc4ccccc34)n2)cc1
InChIKey: OBXKSTSBVHWUQH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 421.55, ALogP 4.29, HBA 7, HBD 3, PSA 79.8, QED 0.32
Compound (SMILES): CC(=O)N1CCN(c2nc3cc4c(cc3nc2NS(=O)(=O)c2ccccc2)OCCO4)CC1
InChIKey: KTOPYRZYHHGYEV-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 469.52, ALogP 1.87, HBA 8, HBD 1, PSA 113.96, QED 0.62
Compound (SMILES): CC(NC(=O)c1ccco1)C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: BXYBJRJCIGHFMM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 413.52, ALogP 4.16, HBA 5, HBD 1, PSA 48.72, QED 0.66
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(Br)cc2)cc1C(=O)c1cccc2ccccc12
InChIKey: ZGEFYVLRNRIVJL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 449.3, ALogP 5.2, HBA 5, HBD 0, PSA 61.19, QED 0.31
Compound (SMILES): O=C(COC(=O)c1ccco1)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: SKZKFRJXPKHEQL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.31, ALogP 2.59, HBA 8, HBD 1, PSA 124.57, QED 0.43
Compound (SMILES): CCCc1ccc(C(C)N=C(S)NCc2ccc(F)cc2)cc1
InChIKey: YQXZCCOOLIHALL-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 330.47, ALogP 4.91, HBA 1, HBD 2, PSA 24.39, QED 0.44
Compound (SMILES): CCCN(Cc1ccccc1)C(S)=Nc1ccc(SC(F)F)cc1
InChIKey: FPIKUQZNKFCULG-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 366.5, ALogP 5.83, HBA 2, HBD 1, PSA 15.6, QED 0.29
Compound (SMILES): Cc1cc(C)c(C#N)c(SCc2n[nH]c3c2C(c2ccccc2)C(C#N)=C(N)O3)n1
InChIKey: KHACSUUZCFHEAX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 414.49, ALogP 3.8, HBA 7, HBD 2, PSA 124.4, QED 0.62
Compound (SMILES): O=C(CC(=O)c1ccccc1O)c1cccc(F)c1
InChIKey: GNFKKJQYSSAUIR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.25, ALogP 2.99, HBA 3, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): COc1ccc(C(=O)c2c(C(F)(F)F)oc3c2C(=O)c2ccccc2C3=O)cc1
InChIKey: YKGNFJJJTAQTNP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 400.31, ALogP 4.31, HBA 5, HBD 0, PSA 73.58, QED 0.48
Compound (SMILES): O=C1c2cnc3nc(SCc4ccccc4)nn3c2CC2c3ccccc3CCN12
InChIKey: NEJPRBOXPIVLNN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.51, ALogP 3.71, HBA 6, HBD 0, PSA 63.39, QED 0.48
Compound (SMILES): COc1ccc2[nH]cc(C3N4CC5(C)CN3CC(C)(C4)C5=O)c2c1
InChIKey: PNTTYTFEXVOBKE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.41, ALogP 2.4, HBA 4, HBD 1, PSA 48.57, QED 0.92
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)OCCn1nnnc1C(c1ccccc1Cl)N1CCOCC1
InChIKey: NVZZXTOSSAESJJ-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 477.35, ALogP 3.65, HBA 8, HBD 1, PSA 94.4, QED 0.56
Compound (SMILES): Cc1n[nH]c2c1C(c1c[nH]nc1-c1ccc(F)cc1)C(C#N)=C(N)O2
InChIKey: PHQCHPKZVHBAKL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.33, ALogP 2.47, HBA 5, HBD 3, PSA 116.4, QED 0.66
Compound (SMILES): CCN(c1ccc(NC(=O)COC(=O)/C=C/c2cccs2)cc1)C(C)C
InChIKey: BFDRYOWHEXYCIN-VAWYXSNFSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 372.49, ALogP 4.18, HBA 5, HBD 1, PSA 58.64, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)cc2)cc1
InChIKey: OUCVEUANCVBJLO-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 464.54, ALogP 4.89, HBA 6, HBD 0, PSA 86.74, QED 0.6
Compound (SMILES): C=Cn1ccnc1P(=S)(c1c(C)nn(-c2ccccc2)c1C)c1nccn1C=C
InChIKey: OWJYZVYHLGHHMK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 570.67 nM (pChEMBL 6.239999771118164)
Descriptors: MW 420.48, ALogP 2.84, HBA 7, HBD 0, PSA 53.46, QED 0.45
Compound (SMILES): COC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2C1c1ccc(OC)c(OC)c1
InChIKey: VGYGJYAOVJTNRY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 463.49, ALogP 2.48, HBA 9, HBD 1, PSA 114.9, QED 0.55
Compound (SMILES): CC(O)CNC(=O)C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1.O=C(O)C(=O)O
InChIKey: LWJVZQHOAPJZGB-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 382.5, ALogP 2.97, HBA 4, HBD 2, PSA 61.8, QED 0.74
Compound (SMILES): Cc1ccc(CN2C3CCCC2CC(NC(=O)c2ccc(C)cc2)C3)cc1
InChIKey: QJBJGFACSBPWFU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2498]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 362.52, ALogP 4.62, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CCCN(CCC(=O)Nc1cc(OC)cc(OC)c1)CC1CC1.Cl
InChIKey: QFYJTJYQWDRVEC-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  1333.3 nM (pChEMBL 5.875)
Descriptors: MW 320.43, ALogP 3.15, HBA 4, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): COc1cc(NC(=O)Nc2ccccc2)c(OC)cc1NC(=O)CN1CCCCC1
InChIKey: ZYPTVUFGLWEFFM-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 412.49, ALogP 3.77, HBA 5, HBD 3, PSA 91.93, QED 0.64
Compound (SMILES): COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)cc(OC)c1OC
InChIKey: KMAHFEKVZIUJSC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.4, ALogP 3.11, HBA 6, HBD 1, PSA 90.39, QED 0.92
Compound (SMILES): O=C(c1ccccc1)c1cnc(Nc2ccccc2Cl)s1
InChIKey: YRYIUNPJGDKLTP-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 314.8, ALogP 4.77, HBA 4, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(C(C)C)cc2)cc1
InChIKey: JGSYVQOBSWQAIW-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 283.37, ALogP 3.75, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): O=C(Nc1cccc(Cl)c1N1CCCC1)c1cc2ccccc2o1
InChIKey: LNUAWVILFHOUFW-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 340.81, ALogP 4.94, HBA 3, HBD 1, PSA 45.48, QED 0.73
Compound (SMILES): Cc1noc(C)c1COC(=O)COc1ccc2c(C)cc(=O)oc2c1
InChIKey: MYPJZNQRXXVXPT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.34, ALogP 2.83, HBA 7, HBD 0, PSA 91.77, QED 0.52
Compound (SMILES): CC(CCc1ccccc1)NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIKey: GVQZQAJHHQYDAC-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 477.54, ALogP 2.13, HBA 7, HBD 1, PSA 128.08, QED 0.41
Compound (SMILES): Cc1ccc(C(C(=O)NCC2CCCO2)N(Cc2ccccc2)C(=O)c2ccc(-c3ccccc3)[nH]2)o1
InChIKey: JKDWBMVJDQJSRM-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 497.6, ALogP 5.26, HBA 4, HBD 2, PSA 87.57, QED 0.33
Compound (SMILES): CN(Cc1cccs1)C(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: VGZYLGKVKHCPRM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.55, ALogP 2.36, HBA 5, HBD 0, PSA 66.92, QED 0.71
Compound (SMILES): N#CC(C#N)=NNc1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIKey: IXSWFOKLLLVEJO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 304.24, ALogP 2.71, HBA 6, HBD 1, PSA 89.79, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)C(C)N(C(=O)c1cc3c(s1)-c1ccccc1OC3)CC2
InChIKey: USRNXPXBHWOPRO-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 421.52, ALogP 5.08, HBA 5, HBD 0, PSA 48, QED 0.59
Compound (SMILES): COc1ccc(NC2CCN(C3CC(=O)N(c4ccc(F)c(Cl)c4)C3=O)CC2)cc1
InChIKey: VOXDPCCVKHNSMP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 431.9, ALogP 3.7, HBA 5, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): O=C(COC(=O)Cn1cnc2ccccc2c1=O)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIKey: TZPOEMBCPRZZGJ-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 416.78, ALogP 2.14, HBA 8, HBD 1, PSA 133.43, QED 0.37
Compound (SMILES): COc1ccc(C(=O)COC(=O)CCn2nnc(-c3cccs3)n2)cc1
InChIKey: KBHBQOCRVPLVRM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 372.41, ALogP 2.23, HBA 9, HBD 0, PSA 96.2, QED 0.44
Compound (SMILES): CC(C)=C1C(=O)NN(c2ccc(F)c(Cl)c2)C1=O
InChIKey: DYBJLCHNPQULLJ-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 268.68, ALogP 2.19, HBA 2, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(N)=O)cc1
InChIKey: FLKJDOXVDOATCA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 270.29, ALogP 2.05, HBA 3, HBD 2, PSA 81.42, QED 0.89
Compound (SMILES): COc1ccc(OCC(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1
InChIKey: ORKFWVPMGUEYLG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 373.41, ALogP 4.26, HBA 4, HBD 2, PSA 76.24, QED 0.53
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccccc1
InChIKey: BKGDPBHAOMGZKB-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 24640 nM (pChEMBL 4.610000133514404)
Descriptors: MW 316.34, ALogP 1.47, HBA 4, HBD 1, PSA 83.55, QED 0.93
Compound (SMILES): Nc1nc2cc(S(=O)(=O)NC3=NCCCCC3)ccc2s1
InChIKey: LSIIJJCNQUULQK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.43, ALogP 2.13, HBA 6, HBD 2, PSA 97.44, QED 0.88
Compound (SMILES): O=S(=O)(NCCOCC(F)(F)C(F)F)c1ccc2oc3ccccc3c2c1
InChIKey: UQSKXALNODZRKL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 405.37, ALogP 3.78, HBA 4, HBD 1, PSA 68.54, QED 0.46
Compound (SMILES): c1ccc(N2CCN(c3nc4ccccc4n4cnnc34)CC2)cc1
InChIKey: ARRYHAPUMCETJK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.39, ALogP 2.6, HBA 6, HBD 0, PSA 49.56, QED 0.57