lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)C2CCN(CC(=O)Nc3ccc(N(C)C)cc3)CC2)cc1
InChIKey: VPXKGMMXUNXBBL-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 379.5, ALogP 3.59, HBA 4, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): CCN1/C(=C/c2ccc3cc(C)cc(C)c3[n+]2CC)Sc2cc(C)ccc21.[I-]
InChIKey: YXJOHKAAKQPDFR-UHFFFAOYSA-M
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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 375.56, ALogP 6, HBA 2, HBD 0, PSA 7.12, QED 0.52
Compound (SMILES): CC(C)c1cc(=O)oc2c3c4c(cc12)CCCN4CCC3
InChIKey: WWZVTLIQPPVZEL-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.37, ALogP 3.62, HBA 3, HBD 0, PSA 33.45, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc(CS(=O)(=O)c3ccccc3OC)o2)CC1
InChIKey: OJPBFIHWCIRQCQ-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 470.55, ALogP 3.23, HBA 7, HBD 0, PSA 89.29, QED 0.52
Compound (SMILES): CCCCC1CCC(C(=N)NO)CC1
InChIKey: OEODZEACJFIHFT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 198.31, ALogP 2.94, HBA 2, HBD 3, PSA 56.11, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(C(=O)Oc2ccc3c(C)c(Cl)c(=O)oc3c2)c2ccccc2)cc1
InChIKey: AQSKVIRVFYQTHJ-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 497.96, ALogP 4.69, HBA 6, HBD 1, PSA 102.68, QED 0.24
Compound (SMILES): COC(=O)c1ccc2c(=O)n(CCCCCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1
InChIKey: XFDZCKATTNSGJZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 496.54, ALogP 2.52, HBA 7, HBD 1, PSA 104.71, QED 0.38
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC2c3ncccc3C(=O)N2Cc2ccccc2)cc1
InChIKey: ZFRCKALEJSTNHE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 450.56, ALogP 3.88, HBA 5, HBD 1, PSA 82.61, QED 0.56
Compound (SMILES): O=C(COc1ccccc1)Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2
InChIKey: DJKWRHJOCQMDQY-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 = 3683 nM (pChEMBL 5.429999828338623)
Descriptors: MW 421.52, ALogP 3.97, HBA 5, HBD 2, PSA 80.32, QED 0.6
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccco2)nc1)c1cccnc1
InChIKey: DHAKUOJQZTXWNN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 308.3, ALogP 2.57, HBA 5, HBD 2, PSA 97.12, QED 0.77
Compound (SMILES): COc1ccc(CNC(=O)C(c2ccc(C)o2)N(Cc2cccs2)C(=O)Cc2cccs2)cc1
InChIKey: AQUBBSASJGSCAV-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 494.64, ALogP 5.35, HBA 6, HBD 1, PSA 71.78, QED 0.32
Compound (SMILES): CC(C)c1ccc(-c2nnc(N)s2)cc1
InChIKey: QEKWMJDRQOKJJS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 219.31, ALogP 2.91, HBA 4, HBD 1, PSA 51.8, QED 0.84
Compound (SMILES): Cc1noc(C)c1COc1cccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1
InChIKey: BCJIVCIRMMYWCD-JXMROGBWSA-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 431.54, ALogP 4.34, HBA 5, HBD 0, PSA 58.81, QED 0.56
Compound (SMILES): CCOc1cc(CNc2cccc3ccccc23)cc(Br)c1OCC(=O)NC(C)(C)C
InChIKey: PHPJGPBEZMOHSD-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 485.42, ALogP 5.91, HBA 4, HBD 2, PSA 59.59, QED 0.42
Compound (SMILES): Cc1cc(Cl)ccc1NNC(=O)c1c(C)noc1C
InChIKey: PJCBGTKKHQMAHX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 279.73, ALogP 3.01, HBA 4, HBD 2, PSA 67.16, QED 0.85
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1Sc1nc2ccccc2s1
InChIKey: JFMKAJVOAZEPMX-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 420.42, ALogP 4.65, HBA 7, HBD 0, PSA 90.17, QED 0.45
Compound (SMILES): Cc1oc2c(c1C(=O)N1CCOCC1)C(=O)c1ccccc1C2=O
InChIKey: OHDSQTULPMWOPD-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 325.32, ALogP 1.84, HBA 5, HBD 0, PSA 76.82, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(CN2C(=O)CN=C(c3ccccc3)c3ccccc32)cc1
InChIKey: YTACYEZOSXXMKZ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 382.51, ALogP 5.37, HBA 2, HBD 0, PSA 32.67, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(C2=NN(c3ccccc3)C(c3cccs3)C2)cc1
InChIKey: MFIIXFKHYLDAEC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.47, ALogP 5.06, HBA 4, HBD 1, PSA 44.7, QED 0.71
Compound (SMILES): COC(=O)C1(Cc2ccc(O)cc2)OC(=O)C(O)=C1c1ccc(O)cc1
InChIKey: AEKPZNDJHWFONI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 356.33, ALogP 2.08, HBA 7, HBD 3, PSA 113.29, QED 0.72
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2)n1Cc1ccccc1
InChIKey: GZOUTMPZSHNCDO-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 404.5, ALogP 4.63, HBA 6, HBD 1, PSA 72.95, QED 0.45
Compound (SMILES): CCc1cc(-c2[nH]nc(C)c2-c2nc3ccccc3n2C)c(O)cc1O
InChIKey: APQCBAKMOBMKMP-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 348.41, ALogP 3.91, HBA 5, HBD 3, PSA 86.96, QED 0.52
Compound (SMILES): CCCCOc1ccccc1NC(=O)Cn1c(-c2nonc2N)nc2ccccc21
InChIKey: WUOMFTQBSOWCGO-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 406.45, ALogP 3.49, HBA 8, HBD 2, PSA 121.09, QED 0.43
Compound (SMILES): CCOc1cc(S(=O)(=O)n2cc(-c3ccc(F)cc3)c(N)n2)cc(OCC)c1OCC
InChIKey: DHYIXQLTBXWVLU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 449.5, ALogP 3.7, HBA 8, HBD 1, PSA 105.67, QED 0.53
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccco2)c(Cl)c1)c1ccc2c(c1)OCCO2
InChIKey: VAGNSHOVECQQTP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 398.8, ALogP 4.21, HBA 5, HBD 2, PSA 89.8, QED 0.69
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2cccc[n+]2[O-])c1
InChIKey: XXWZVUNFJGSXBA-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 376.39, ALogP 1.62, HBA 7, HBD 1, PSA 108.64, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)c2c(C)oc3c2C(=O)C(=O)c2ccccc2-3)cc1
InChIKey: LYTUULBNMPEELR-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 330.34, ALogP 4.17, HBA 4, HBD 0, PSA 64.35, QED 0.52
Compound (SMILES): CC(C)(C)c1noc2c1C(c1cccs1)C(C#N)=C(N)N2
InChIKey: UPCQNBINKKGCHK-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 300.39, ALogP 3.28, HBA 6, HBD 2, PSA 87.87, QED 0.84
Compound (SMILES): Cc1c([N+](=O)[O-])cc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1[N+](=O)[O-]
InChIKey: IYMMTSVSUPJJGP-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  7270 nM (pChEMBL 5.138000011444092)
Descriptors: MW 392.37, ALogP 4.05, HBA 6, HBD 1, PSA 128.27, QED 0.5
Compound (SMILES): Cc1nn2cc(-c3ncc(C(F)(F)F)cc3Cl)cnc2c1Br
InChIKey: KEYMZPDWDIJUGF-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 391.58, ALogP 4.53, HBA 4, HBD 0, PSA 43.08, QED 0.61
Compound (SMILES): N=C1/C(=C\c2coc3ccccc3c2=O)C(=O)N=C2SC=CN12
InChIKey: SRERZXVDVJILHR-GNPCJPGPSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 7350 nM (pChEMBL 5.130000114440918)
Descriptors: MW 323.33, ALogP 2.57, HBA 5, HBD 1, PSA 86.73, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2N2CCCCC2)cc1
InChIKey: YKTZHRNETIQRCP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.46, ALogP 3.4, HBA 5, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): O=C(Nc1nnc(-c2cccs2)o1)c1cccc(Oc2ccccc2)c1
InChIKey: MBVQXROOHJHRLV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.4, ALogP 4.84, HBA 6, HBD 1, PSA 77.25, QED 0.55
Compound (SMILES): CCc1ccc(Nc2ncc3c(n2)CC(c2ccco2)CC3=O)cc1
InChIKey: HXSCJYPVJVLMTR-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 333.39, ALogP 4.29, HBA 5, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): N#Cc1ccc(-c2ccccc2)nc1SCC(=O)c1cccc(Cl)c1
InChIKey: MPEGLWBXHIPUPZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 364.86, ALogP 5.25, HBA 4, HBD 0, PSA 53.75, QED 0.46
Compound (SMILES): CN(C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)C1CCCCC1
InChIKey: ZAVJWZNODOBKPU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 392.38, ALogP 4.41, HBA 5, HBD 0, PSA 63.64, QED 0.66
Compound (SMILES): COc1ccc(-n2c3c(cc(C(=O)NNc4ccccc4)c2=O)C(=O)CC(C)(C)C3)cc1
InChIKey: YLTKCVONWFMRLH-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 431.49, ALogP 3.76, HBA 6, HBD 2, PSA 89.43, QED 0.6
Compound (SMILES): COc1cccc(CN2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c1
InChIKey: GOUKHMWBSWKESU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 386.5, ALogP 4.32, HBA 3, HBD 0, PSA 32.78, QED 0.65
Compound (SMILES): Nc1cccc2c1C(=O)N(C(=O)/C=C/c1cccc(Br)c1)C2=O
InChIKey: DGFNGIZXCZHTQK-BQYQJAHWSA-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 371.19, ALogP 2.87, HBA 4, HBD 1, PSA 80.47, QED 0.5
Compound (SMILES): O=C(c1ccco1)c1cn(CC(=O)N2CCCc3ccccc32)c2ccccc12
InChIKey: CDAUNONVRJVPGQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.44, ALogP 4.44, HBA 4, HBD 0, PSA 55.45, QED 0.49
Compound (SMILES): Cc1cc(C2=NN=C(NCCc3ccccc3)SC2)c(C)n1CC1CCCO1
InChIKey: IOUBKDMPWNIBMZ-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 396.56, ALogP 3.92, HBA 6, HBD 1, PSA 50.91, QED 0.81
Compound (SMILES): COc1ccc2nc3oc(C(=O)NC4CCN(Cc5ccccc5)CC4)cc3cc2c1
InChIKey: OEZSBPDYCNVGAX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.49, ALogP 4.38, HBA 5, HBD 1, PSA 67.6, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc(-[n+]2nc(-c3ccccc3)nn2-c2ccccc2)cc1.[Br-]
InChIKey: YZNTZOVSEPPILK-UHFFFAOYSA-M
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  23700 nM (pChEMBL 4.625)
Descriptors: MW 344.35, ALogP 3.12, HBA 5, HBD 0, PSA 77.73, QED 0.32
Compound (SMILES): O=C(c1ccco1)n1nc(NCc2ccccc2)nc1NCc1ccccc1
InChIKey: TWMLFXLDJANXEU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.42, ALogP 3.78, HBA 7, HBD 2, PSA 84.98, QED 0.51
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)S(C)(=O)=O
InChIKey: OPUMIADHMQAMRU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 586.57, ALogP 4.13, HBA 7, HBD 2, PSA 155.79, QED 0.28
Compound (SMILES): O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1coc2ccc(O)cc2c1=O
InChIKey: TXRGBSYDSYHVJO-VIZOYTHASA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  12709.59 nM (pChEMBL 4.895999908447266)
Descriptors: MW 410.77, ALogP 2.82, HBA 6, HBD 2, PSA 116.92, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCC(Cc2ccccc2)CC1
InChIKey: VBKQQQJPTMRHDP-VAWYXSNFSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 305.42, ALogP 4.18, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): COCCN1C(=O)/C(=C/c2cc3c(cc2Br)OCO3)NC1=S
InChIKey: GELQSVSBFNOPKO-WMZJFQQLSA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.24, ALogP 1.88, HBA 5, HBD 1, PSA 60.03, QED 0.63
Compound (SMILES): O=C(Oc1ccc2c(c1)OCO2)c1ccc(F)cc1Cl
InChIKey: WOIBMWQSISNYNJ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.67, ALogP 3.43, HBA 4, HBD 0, PSA 44.76, QED 0.63
Compound (SMILES): Nn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1cccs1
InChIKey: DWSIOSHAIVWFOQ-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 371.52, ALogP 4.14, HBA 8, HBD 1, PSA 69.62, QED 0.42
Compound (SMILES): O=S(=O)([O-])CCC[n+]1c(SCCCS(=O)(=O)O)sc2ccc(Cl)cc21
InChIKey: WMWBBWXKVNVBAW-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.99, ALogP 2.15, HBA 7, HBD 1, PSA 115.45, QED 0.27
Compound (SMILES): Cc1ccn2c(NC3CCCC3)c(-c3ccncc3)nc2c1
InChIKey: ZORUNCIGSMBZKO-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1452 nM (pChEMBL 5.840000152587891)
Descriptors: MW 292.39, ALogP 4.06, HBA 4, HBD 1, PSA 42.22, QED 0.79
Compound (SMILES): COc1cc(CNCCN2CCOCC2)ccc1OCc1c(Cl)cccc1Cl.Cl
InChIKey: BDBPGDCZKMEALN-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 425.36, ALogP 4, HBA 5, HBD 1, PSA 42.96, QED 0.62
Compound (SMILES): Cc1ccc(-n2c(O)nc3c(C(N)=O)nc(CC(C)C)nc32)cc1
InChIKey: ABFDZTCFUATTQO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.37, ALogP 2.13, HBA 6, HBD 2, PSA 106.92, QED 0.76
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccc(-c2ccc(Cl)cc2)o1)c1c(C)n[nH]c1O
InChIKey: WWAQEVYNNMDUAM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.82, ALogP 4.25, HBA 5, HBD 4, PSA 110.96, QED 0.42
Compound (SMILES): COc1cc(/C=C2/C(=N)N3C=CSC3=NC2=O)ccc1OCCCOc1ccccc1C
InChIKey: PJNKZZAHEARXBH-ZWEMGWPWSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 449.53, ALogP 4.63, HBA 6, HBD 1, PSA 84.21, QED 0.47
Compound (SMILES): COc1cccc(-c2csc(N3CCN(C(S)=Nc4cccc(C)c4)CC3)n2)c1
InChIKey: DUDCSMCZJQVQAG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 424.6, ALogP 4.87, HBA 5, HBD 1, PSA 40.96, QED 0.37
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(COc2ccc(Cl)cc2)c1
InChIKey: OHRXLYKOUYOEKV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.83, ALogP 4.85, HBA 2, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccn3)CC2)cc1C
InChIKey: DFEUPUXFAKVRBI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 403.5, ALogP 2.12, HBA 5, HBD 1, PSA 88.6, QED 0.8
Compound (SMILES): COc1cccc(Nc2nc3ccccc3n3nnnc23)c1
InChIKey: HWINPZKFOPHTLI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 292.3, ALogP 2.42, HBA 7, HBD 1, PSA 77.23, QED 0.62
Compound (SMILES): COc1ccc(N(C(=O)COc2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: CJIXBWWWARSVTD-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 441.51, ALogP 3.81, HBA 6, HBD 0, PSA 82.14, QED 0.53
Compound (SMILES): Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1C(=O)NN=C(N)COc1ccccc1
InChIKey: ZBUVODAEPLRFKG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 445.31, ALogP 3.64, HBA 5, HBD 2, PSA 98.71, QED 0.25
Compound (SMILES): COc1ccc2cc(CCNC(=O)c3ccc(Br)o3)c(O)nc2c1
InChIKey: ANESBTQUPQXQOF-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 391.22, ALogP 3.28, HBA 5, HBD 2, PSA 84.59, QED 0.7
Compound (SMILES): Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=CC=NN2[C@@H]3C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: KNEFRPYIDFUMPS-WTGUMLROSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.88, ALogP 3, HBA 5, HBD 1, PSA 82.08, QED 0.75
Compound (SMILES): c1ccc2[nH]c3ncnc-3nc2c1
InChIKey: FCTIZUUFUMDWEH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 170.18, ALogP 1.46, HBA 3, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): CCN1CCc2c(sc3c2c(NCc2ccco2)nc2nnnn23)C1
InChIKey: PTJPHLOIVZIECA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.43, ALogP 2.32, HBA 9, HBD 1, PSA 84.38, QED 0.6
Compound (SMILES): O=C(NN1C(=O)c2ccccc2NC1c1ccc([N+](=O)[O-])o1)c1ccc([N+](=O)[O-])cc1
InChIKey: NKKHNXJKSMMIIF-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 423.34, ALogP 3.01, HBA 8, HBD 2, PSA 160.86, QED 0.47
Compound (SMILES): Cc1oc2c(C)c(O)ccc2c(=O)c1-c1cnn(-c2ccccc2)c1
InChIKey: GHLWYUWNSCMSBF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 332.36, ALogP 3.97, HBA 5, HBD 1, PSA 68.26, QED 0.6
Compound (SMILES): CC1(C)CC(NNCCC#N)=CC(=[N+]2CCCC2)C1.[I-]
InChIKey: KSYQYTPWJGDNSM-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 261.39, ALogP 1.95, HBA 3, HBD 2, PSA 50.86, QED 0.46
Compound (SMILES): COc1ccc(OC)c(NC(=O)C2C3CCC(C3=C(C)C)C2C(=O)O)c1
InChIKey: VXFWUBASHMOLJV-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 359.42, ALogP 3.34, HBA 4, HBD 2, PSA 84.86, QED 0.79
Compound (SMILES): COc1cc(N2CCCC2)c(OC)cc1/C=C1\SC(=O)N(C)C1=O
InChIKey: XXLXNBVPIJNYMH-DHDCSXOGSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 348.42, ALogP 2.97, HBA 6, HBD 0, PSA 59.08, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(N2C(C(C)=O)=NN(c3ccc(Cl)cc3)C2c2sccc2C)cc1
InChIKey: RGIMGUPUEJEQNG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.97, ALogP 5.6, HBA 6, HBD 1, PSA 65.01, QED 0.55
Compound (SMILES): O=C(CNC(=O)/C=C/c1ccco1)N=Nc1c(O)[nH]c2ccccc12
InChIKey: GGPCJJVFMPFICZ-KQTYFLINSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.32, ALogP 2.91, HBA 5, HBD 3, PSA 120.05, QED 0.49
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)c1ccccc1
InChIKey: VWZLPNRBNCVRPK-RDPSFJRHSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 496.57, ALogP 3.99, HBA 5, HBD 3, PSA 113.18, QED 0.29
Compound (SMILES): O=C1NC(=O)C(=Cc2ccccc2Oc2ccc(F)cc2)C(=O)N1
InChIKey: QXJFKOBVHIVSML-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  37540 nM (pChEMBL 4.426000118255615)
Descriptors: MW 326.28, ALogP 2.37, HBA 4, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): CC[n+]1c(/C=C2/C=C(C)CC(C)(C)C2)sc2ccc(OC)cc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: WNVSMZRRBUIYQH-AZJSCORLSA-M
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.5, ALogP 5.37, HBA 2, HBD 0, PSA 13.11, QED 0.69
Compound (SMILES): Clc1ccc(-n2ncc3c(NCC4CCCO4)ncnc32)cc1
InChIKey: CBACPFGSVXIUFQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 862, 932, 1316, 1306 ]
Measurement: EC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 329.79, ALogP 3.06, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1
InChIKey: WWCCJPDJQSJYMZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 477.9, ALogP 4.97, HBA 5, HBD 0, PSA 100.83, QED 0.2
Compound (SMILES): CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1cn(C)c2ccccc12
InChIKey: XXCWCLUPLFRNIY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.29, ALogP 4.64, HBA 3, HBD 0, PSA 37.6, QED 0.62
Compound (SMILES): Cc1ccn(S(=O)(=O)c2ccc(C(C)(C)C)cc2)n1
InChIKey: XXMXXUSAMCNMJD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.38, ALogP 2.73, HBA 4, HBD 0, PSA 51.96, QED 0.85
Compound (SMILES): CN1C(=O)/C(=C/C=C2\SCCN2C)SC1=S
InChIKey: YRAITSLXYUIERB-VHOZIDCHSA-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 272.42, ALogP 1.88, HBA 5, HBD 0, PSA 23.55, QED 0.54
Compound (SMILES): COc1cccc(-n2nnnc2SCC(=O)N2CCCc3ccccc32)c1
InChIKey: IFZCVNNELQXOTP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 381.46, ALogP 2.74, HBA 7, HBD 0, PSA 73.14, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(C1CC=CCC1)N2
InChIKey: DNJCOYQCPWJMLI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.45, ALogP 3.14, HBA 3, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): CN1C(=S)SC(C)(NO)C1(C)C
InChIKey: UNGTUOMZLSDRFN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 206.34, ALogP 1.42, HBA 4, HBD 2, PSA 35.5, QED 0.5
Compound (SMILES): C=CCSc1ncc(-c2ccccc2)cn1
InChIKey: KBKQOCUSMSJMJG-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 228.32, ALogP 3.42, HBA 3, HBD 0, PSA 25.78, QED 0.46
Compound (SMILES): COc1ccc(CCn2c(=N)c(C(=O)NCc3ccco3)cc3c(=O)n4ccccc4nc32)cc1
InChIKey: PZBLLGVIBQGNJL-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 469.5, ALogP 2.9, HBA 8, HBD 2, PSA 114.62, QED 0.36
Compound (SMILES): N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1SCC(=O)NCC(=O)O
InChIKey: ZPRVBPBTEKAMCQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 421.45, ALogP 3.72, HBA 5, HBD 2, PSA 103.08, QED 0.56
Compound (SMILES): O=C(C1CCCCN1S(=O)(=O)c1ccccc1)N1CCCCC1
InChIKey: FSIIZGBNOHUXQQ-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.46, ALogP 2.24, HBA 3, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): Cc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3ccco3)c2=N)cc1
InChIKey: QAPZABKXCNEDCM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 439.48, ALogP 3.01, HBA 7, HBD 2, PSA 105.39, QED 0.41
Compound (SMILES): CN1CCN(C(=O)c2c(NC(=O)c3ccco3)sc3c2CCC(C(C)(C)C)C3)CC1
InChIKey: JCUYMGCXNDCCTK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 429.59, ALogP 4.13, HBA 5, HBD 1, PSA 65.79, QED 0.8
Compound (SMILES): C=CCn1c(SCC(=O)NC2CCCC2)nc2scc(-c3ccco3)c2c1=O
InChIKey: QHCNJZJOMWELFP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 415.54, ALogP 4.05, HBA 7, HBD 1, PSA 77.13, QED 0.36