lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N/N=C/c1ccc(-n2ccnc2)cc1)c1cccs1
InChIKey: DUCPSMOLLYKPMU-LICLKQGHSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 296.36, ALogP 2.7, HBA 5, HBD 1, PSA 59.28, QED 0.59
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N/N=C/c2ccccc2[N+](=O)[O-])cc1
InChIKey: UZQSSBYLGIEYTN-WOJGMQOQSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 340.34, ALogP 2.71, HBA 5, HBD 2, PSA 113.7, QED 0.48
Compound (SMILES): C=CCn1c(SC/C(O)=C(/C#N)C(C)=N)nc2sc(CC)cc2c1=O
InChIKey: PSYIMYGHEYNDII-UZVMZPRTSA-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 374.49, ALogP 3.67, HBA 8, HBD 2, PSA 102.76, QED 0.19
Compound (SMILES): Cc1ccc(O)c(/C=N/NC(=O)Cc2ccc(Cl)cc2)c1
InChIKey: DODPAVZXQRAXJO-VCHYOVAHSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 302.76, ALogP 3.05, HBA 3, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): Cc1ccc(C)c(/C=N/Nc2nc3ccccc3c(=O)n2O)c1
InChIKey: IUDQGBJMAKMHPJ-VCHYOVAHSA-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 5011872.3 nM (pChEMBL 2.299999952316284)
Descriptors: MW 308.34, ALogP 2.7, HBA 6, HBD 2, PSA 79.51, QED 0.44
Compound (SMILES): CCOc1cc(/C=N/NC(=O)COc2ccc(Cl)cc2)ccc1OS(=O)(=O)c1ccccc1
InChIKey: GDMCLJAXLQBOAD-MFKUBSTISA-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 488.95, ALogP 4.04, HBA 7, HBD 1, PSA 103.29, QED 0.26
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2nonc2N)cc1[N+](=O)[O-]
InChIKey: INEJJUWTHLKUCX-MKMNVTDBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.28, ALogP 0.39, HBA 9, HBD 2, PSA 152.78, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2ccccc2)cc1
InChIKey: QYZZOCOHHAVYOX-XNTDXEJSSA-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 275.33, ALogP 1.78, HBA 4, HBD 2, PSA 84.55, QED 0.66
Compound (SMILES): C/C(=N\Nc1ccccc1)c1c(O)cc(C)oc1=O
InChIKey: DDTGDSPSQITKOT-XNTDXEJSSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 258.28, ALogP 2.49, HBA 5, HBD 2, PSA 74.83, QED 0.65
Compound (SMILES): CCc1cccc(CC)c1NC(=O)CN1CC(C)S/C1=N\C1CCCCC1
InChIKey: DCFKXXAVYVHYGX-FCQUAONHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.59, ALogP 4.88, HBA 3, HBD 1, PSA 44.7, QED 0.76
Compound (SMILES): C/C(=N/NC(=O)c1sc(NS(=O)(=O)c2ccccc2)nc1C)c1ccccc1
InChIKey: MYLCYHCAQWYJFV-BKUYFWCQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 414.51, ALogP 3.41, HBA 6, HBD 2, PSA 100.52, QED 0.48
Compound (SMILES): O=C1c2ccccc2C(=O)N1/N=C/c1ccc(O)c(O)c1O
InChIKey: DTKZRUGSXJZQAU-FRKPEAEDSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.25, ALogP 1.43, HBA 6, HBD 3, PSA 110.43, QED 0.44
Compound (SMILES): CC1CCCC/C1=N\NC(=S)Nc1cccnc1
InChIKey: NHVYAUFVPXWPCM-FOWTUZBSSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 262.38, ALogP 2.93, HBA 3, HBD 2, PSA 49.31, QED 0.64
Compound (SMILES): COCc1cc(/C=N\NC(=O)Cc2ccc(OC)cc2)ccc1OC
InChIKey: KJCVGGHARKSLKY-NDENLUEZSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 342.4, ALogP 2.54, HBA 5, HBD 1, PSA 69.15, QED 0.59
Compound (SMILES): O=C(N/N=C/c1ccc(OC(=O)c2ccco2)cc1)c1ccccn1
InChIKey: WHGZGSVMCJFTBI-UDWIEESQSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 335.32, ALogP 2.66, HBA 6, HBD 1, PSA 93.79, QED 0.33
Compound (SMILES): Cc1cccc(C)c1OCc1cc(C(=O)N2C[C@@H]3C[C@H]4C[C@@H](C3)C[C@@H]2C4)no1
InChIKey: WAUUXAYOICYQOF-QGFMHUBQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.49, ALogP 4.52, HBA 4, HBD 0, PSA 55.57, QED 0.78
Compound (SMILES): Cc1ccc(COc2ccc(Br)cc2/C=N/O)cc1
InChIKey: FQMYXPDAYYKMCF-RQZCQDPDSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 320.19, ALogP 4.14, HBA 3, HBD 1, PSA 41.82, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccco1)C1CC1c1ccccc1
InChIKey: QFXRPRZJDAYKGA-MHWRWJLKSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 254.29, ALogP 2.53, HBA 3, HBD 1, PSA 54.6, QED 0.67
Compound (SMILES): C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)C(C)C
InChIKey: UCJDTZKHMOZKQF-GXDHUFHOSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 294.31, ALogP 3.58, HBA 6, HBD 1, PSA 110.67, QED 0.49
Compound (SMILES): Cc1c(NC(=S)N/N=C/c2cccc(O)c2)c(=O)n(-c2ccccc2)n1C
InChIKey: HAIOJBZAOLZSHF-UDWIEESQSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of EphA4 receptor antagonists. Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.46, ALogP 2.51, HBA 6, HBD 3, PSA 83.58, QED 0.37
Compound (SMILES): Cc1ccc2c(c1)-c1nc3ccccc3cc1/C2=N/C1CCCCC1
InChIKey: YFJHKTJYZYSPQI-ZNTNEXAZSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.44, ALogP 5.69, HBA 2, HBD 0, PSA 25.25, QED 0.44
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(NC2CCCC(O)C2)CC1
InChIKey: JBHZRUGDBNFWSA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: OPRK1 antagonist assay: The cell line for the OPRK1 antagonist assay stably expresses the following elements. The carboxy terminus of the OPRK1 receptor has a 7 amino acid linker, followed by the TEV protease cleavage site and a GAL4-VP16 fusion protein. The cell line also expresses a b-arrestin-2-TEV protease fusion protein and contains a reporter construct consisting of the UAS response element and the b-lactamase (bla) reporter gene. Upon activation of the receptor, g-protein receptor kinase (GRK) phosphorylates specific intracellular residues of OPKR1 and this induces recruitment of B-arrestin2-TEV protease fusion protein. The TEV protease recognizes and cleaves the TEV site, releasing the GAL4-VP16 fusion protein, which then translocates to the nucleus. The GAL4-V16 binds to the UAS element, driving expressing of the b-lactamase gene. B-lactamase expression is detected with the cell permeable, fluorescent substrate, CCF4-AM. This substrate consists of coumarin tethered to fluoroscein via a b-lactam ring. In the absence of b-lactamase, excitation of the dye with 405 nm light results in FRET from the coumarin to fluoroscein and emission of green (525 nm maximum) light. B-lactamase cleavage of the substrate separates the courmarin fluorophore from the fluorscein, and 405 nm excitation results in blue (460 nm maximum) emission. The assay is monitored by the blue/green emission ratio. The antagonist assay is performed by seeding the cells into 384 well plates and incubating them 16-24 hours at 37° C. Test antagonist compounds are added and incubated for 30 minutes at 37° C. Next an EC80 challenge of U-50488 (OKRK1 agonist) is added and the samples are incubated for 4 hours at 37° C., followed by addition of CCF4-AM substrate. The plates are then incubated 2 hours at room temperature in the dark and the blue/green ratio determined on a fluorescent plate reader. See J Biomol Screen April 2009, vol. 14 no. 4, pp 381-394.
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 412.33, ALogP 2.49, HBA 6, HBD 2, PSA 74.69, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccc(/N=C2\C(=O)c3ccccc3C(O)=C2N2CCCCC2)cc1
InChIKey: NTPXEILLUVKSHB-IAOTVVQISA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 478.55, ALogP 5.97, HBA 6, HBD 2, PSA 90.2, QED 0.35
Compound (SMILES): COc1ccc(OS(=O)(=O)c2sc(Br)cc2Br)cc1
InChIKey: VVAIFJBCXLOERZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PubChem BioAssay. Late-stage fluorescence-based cell-based dose response assay for antagonists of kappa opioid receptor 1 (OPRK1).   (Class of assay: confirmatory) 
Measurement: IC50  16900 nM (pChEMBL 4.771999835968018)
Descriptors: MW 428.12, ALogP 4.05, HBA 5, HBD 0, PSA 52.6, QED 0.69
Compound (SMILES): Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21
InChIKey: ACWZRVQXLIRSDF-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.23, ALogP 3.01, HBA 6, HBD 3, PSA 88.41, QED 0.4
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2C(C)C)c1
InChIKey: BYJDHIBPQCZZKQ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of TASK-3 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 388.47, ALogP 5.32, HBA 3, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): CC(O)(C#Cc1ccc2c(c1)N(c1nc(N)ncc1Cl)CC2)c1nccs1
InChIKey: OKFYOOFXVBCIIP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) expressed in COS-7 cells co-expressing NF-KappaB luciferase reporter assessed as suppression of luciferase reporter measured after 24 by beta-Gal activity assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 397.89, ALogP 3.12, HBA 7, HBD 2, PSA 88.16, QED 0.65
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(NC(=O)c3cccc(C)c3)c2)c1
InChIKey: BDNAMYQJRGUUAR-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: PubChem BioAssay. SAR analysis for compounds that inhibit the two-pore domain potassium channel TASK1- Selectivity assay against TASK3 (KCNK9): FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  29270 nM (pChEMBL 4.533999919891357)
Descriptors: MW 360.41, ALogP 4.51, HBA 3, HBD 2, PSA 67.43, QED 0.7
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCC1)N(C(=O)Cn1cnc2ccccc21)c1cccc(F)c1
InChIKey: GZLNOSRHZLTDMT-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption by diaphorase/resazurin-based assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 484.58, ALogP 5.32, HBA 4, HBD 1, PSA 67.23, QED 0.39
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccncc3)c2)c1
InChIKey: KCZVRYSHVOQAAB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Inhibition of KCNQ2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.38, ALogP 3.89, HBA 3, HBD 2, PSA 71.09, QED 0.76
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl.Cl.O
InChIKey: CXWQXGNFZLHLHQ-DPFCLETOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in SF9 cells
Measurement: Ki = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1cccs1
InChIKey: FMKAYIUNMIHSEK-CXUHLZMHSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 269.33, ALogP 2.99, HBA 3, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1cccc(Cl)c1
InChIKey: MVESHDQZRAXEOZ-VXLYETTFSA-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 297.75, ALogP 3.59, HBA 2, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)c2ccccc2C(F)(F)F)c1
InChIKey: TVAWQSKFASLTAO-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: PubChem BioAssay. SAR analysis for the identification of selective inhibitors of the two-pore domain potassium channel TASK1(KCNK3) -selectivity assay against TASK3(KCNK9): Automated Electrophysiology.   (Class of assay: confirmatory) 
Measurement: IC50  520 nM (pChEMBL 6.283999919891357)
Descriptors: MW 428.41, ALogP 5.61, HBA 3, HBD 2, PSA 67.43, QED 0.54
Compound (SMILES): CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F
InChIKey: LIOLIMKSCNQPLV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.43, ALogP 3.43, HBA 6, HBD 1, PSA 85.07, QED 0.49
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)S/C1=N\c1ccc(Cl)c(C(=O)O)c1
InChIKey: FJJBXYXORIQWLQ-WSMIJMPASA-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 483.89, ALogP 5.44, HBA 7, HBD 1, PSA 126.25, QED 0.29
Compound (SMILES): CN(C)c1ccc(C=O)cc1
InChIKey: BGNGWHSBYQYVRX-UHFFFAOYSA-N
Target: Cytochrome P450 2A13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16696
Assay: Mixed inhibition of CYP2A13 (unknown origin)
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 149.19, ALogP 1.57, HBA 2, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2)c1
InChIKey: PZZKJZYWFMWDJO-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of TASK-3 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 346.39, ALogP 4.2, HBA 3, HBD 2, PSA 67.43, QED 0.73
Compound (SMILES): Cc1cc(-c2ncc(CC(=O)Nc3ccc(-c4cnccn4)cn3)cc2C)ccn1
InChIKey: XXYGTCZJJLTAGH-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Wnt-Luc Reporter Assay: Human embryonic kidney 293 cells (obtained from American Type Culture Collection, ATCC, Manassas, Va.) are cultured in DMEM medium (Gibco/Invitrogen, Carlsbad, Calif.) supplemented with 10% FBS (Gibco/Invitrogen, Carlsbad, Calif.), 50 unit/mL penicillin and 50 μg/mL of streptomycin (Gibco/Invitrogen, Carlsbad, Calif.) at 37° C. with 5% CO2 in air atmosphere. 293 cells in a 10 cm dish are co-transfected with 8 μg of STF-reporter plasmid containing a luciferase gene driven by Wnt-responsive elements and 2 μg of pcDNA3.1-Neo (Gibco/Invitrogen, Carlsbad, Calif.) with 30 μL of FuGENE6 (Roche Diagnostics, Indianapolis, Ind.) following the manufacturer's protocol. Stable cell lines (293 Wnt-Luc) were selected with 400 μg/mL of G418 (Gibco/Invitrogen, Carlsbad, Calif.). The 293 Wnt-Luc cells and L-cell Wnt3a cells (obtained from American Type Culture Collection, ATCC, Manassas, Va.) are trypsinized and co-cultured into a 384-well plate with DMEM medium supplemented with 2% FBS, and treated with different concentrations of a compound of the invention. After 24 hours, the firefly luciferase activities are assayed with the Bright-Glo Luciferase Assay System (Promega, Madison, Wis.). The IC50 is measured when the effect of the compound reduces the luminescence signal by 50%.
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 396.45, ALogP 3.79, HBA 6, HBD 1, PSA 93.55, QED 0.55
Compound (SMILES): Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F
InChIKey: XTKLTGBKIDQGQL-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.43, ALogP 4.26, HBA 5, HBD 1, PSA 67.59, QED 0.67
Compound (SMILES): COc1ccc(C(=O)NC(C)Cc2ccccn2)cc1OC1CCN(C(C)C)CC1
InChIKey: FHLVOZBERTUZSC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.55, ALogP 3.7, HBA 5, HBD 1, PSA 63.69, QED 0.72
Compound (SMILES): COC(=O)c1cc(Cl)cnc1N1CCC(NC2CCCCC2)CC1
InChIKey: GRLXORJUIODJLW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: OPRK1 antagonist assay: The cell line for the OPRK1 antagonist assay stably expresses the following elements. The carboxy terminus of the OPRK1 receptor has a 7 amino acid linker, followed by the TEV protease cleavage site and a GAL4-VP16 fusion protein. The cell line also expresses a b-arrestin-2-TEV protease fusion protein and contains a reporter construct consisting of the UAS response element and the b-lactamase (bla) reporter gene. Upon activation of the receptor, g-protein receptor kinase (GRK) phosphorylates specific intracellular residues of OPKR1 and this induces recruitment of B-arrestin2-TEV protease fusion protein. The TEV protease recognizes and cleaves the TEV site, releasing the GAL4-VP16 fusion protein, which then translocates to the nucleus. The GAL4-V16 binds to the UAS element, driving expressing of the b-lactamase gene. B-lactamase expression is detected with the cell permeable, fluorescent substrate, CCF4-AM. This substrate consists of coumarin tethered to fluoroscein via a b-lactam ring. In the absence of b-lactamase, excitation of the dye with 405 nm light results in FRET from the coumarin to fluoroscein and emission of green (525 nm maximum) light. B-lactamase cleavage of the substrate separates the courmarin fluorophore from the fluorscein, and 405 nm excitation results in blue (460 nm maximum) emission. The assay is monitored by the blue/green emission ratio. The antagonist assay is performed by seeding the cells into 384 well plates and incubating them 16-24 hours at 37° C. Test antagonist compounds are added and incubated for 30 minutes at 37° C. Next an EC80 challenge of U-50488 (OKRK1 agonist) is added and the samples are incubated for 4 hours at 37° C., followed by addition of CCF4-AM substrate. The plates are then incubated 2 hours at room temperature in the dark and the blue/green ratio determined on a fluorescent plate reader. See J Biomol Screen April 2009, vol. 14 no. 4, pp 381-394.
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 351.88, ALogP 3.41, HBA 5, HBD 1, PSA 54.46, QED 0.84
Compound (SMILES): O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1
InChIKey: AVZCPICCWKMZDT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of JMJD3 (unknown origin) using biotinylated H3K27me3 peptide as substrate after 1 hr by AlphaLISA assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 389.46, ALogP 3.03, HBA 6, HBD 2, PSA 91.24, QED 0.67
Compound (SMILES): Clc1ccc2c(Nc3ccc4c(c3)OCO4)ccnc2c1
InChIKey: UWSPBYIZLDIQHB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: PubChem BioAssay. Late-stage counterscreen for antagonists of kappa opioid receptor 1 (OPRK1): fluorescence-based cell-based dose response assay to identify antagonists of Sphingosine 1-Phosphate Receptor 1 (S1P1).   (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.73, ALogP 4.36, HBA 4, HBD 1, PSA 43.38, QED 0.76
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2OC(F)(F)F)c1
InChIKey: CARYSSCEHMYPQM-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of TASK-3 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 430.38, ALogP 5.1, HBA 4, HBD 2, PSA 76.66, QED 0.57
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccccc3C(F)(F)F)c2)c1
InChIKey: ICGUNWJVOUCAAB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Inhibition of KCNQ2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.38, ALogP 5.52, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): CNC(C)Cc1ccc2c(c1)OCO2.Cl
InChIKey: LUWHVONVCYWRMZ-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat cerebellum after 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 193.25, ALogP 1.57, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): COc1cc(/C=N/Nc2nc3ccccc3[nH]2)ccc1O
InChIKey: PWZFZUPDBHKSKN-CXUHLZMHSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 282.3, ALogP 2.72, HBA 5, HBD 3, PSA 82.53, QED 0.51
Compound (SMILES): CCOc1ccc(/C=N/Nc2nc(O)nnc2C)cc1OC
InChIKey: JMVYTEPRPHUMBV-OVCLIPMQSA-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 303.32, ALogP 1.74, HBA 8, HBD 2, PSA 101.75, QED 0.62
Compound (SMILES): COc1cccc(/C=N/NC(=O)COc2cccc3cccnc23)c1O
InChIKey: RELQHVHMZJVWMT-SRZZPIQSSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 351.36, ALogP 2.48, HBA 6, HBD 2, PSA 93.04, QED 0.53
Compound (SMILES): Cc1ccc(/C=N/c2cccnc2N)cc1
InChIKey: HMJBDTRTYHHRMW-CXUHLZMHSA-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 211.27, ALogP 2.72, HBA 3, HBD 1, PSA 51.27, QED 0.78
Compound (SMILES): CC(=C/c1ccc(C(C)C)cc1)/C=N/NC(=O)Cn1nc(C)cc1C
InChIKey: JCDHVSCUADTDLR-ZNGUSHDYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.46, ALogP 3.83, HBA 4, HBD 1, PSA 59.28, QED 0.64
Compound (SMILES): Oc1ccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1O
InChIKey: PQVJKQYWNAZHTI-DEDYPNTBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 400.44, ALogP 1.01, HBA 10, HBD 3, PSA 115.57, QED 0.38
Compound (SMILES): Cc1ccc2nc(N/N=C/c3ccccc3C#N)nc(-c3ccccc3)c2c1
InChIKey: YHDPPNLENUXOBE-MFKUBSTISA-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 363.42, ALogP 4.92, HBA 5, HBD 1, PSA 73.96, QED 0.41
Compound (SMILES): COc1ccc(C/C(C)=N/NC(=S)Nc2ccc(Cl)cc2)cc1
InChIKey: PPIYTGBVCIRTTE-UDWIEESQSA-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 347.87, ALogP 4.25, HBA 3, HBD 2, PSA 45.65, QED 0.48
Compound (SMILES): Cc1cccc(N/N=C2/COC(C)(C)CC2=O)c1
InChIKey: SJUABYXAEFHESU-VBKFSLOCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 246.31, ALogP 2.53, HBA 4, HBD 1, PSA 50.69, QED 0.82
Compound (SMILES): COc1ccc(CCCC(=O)N/N=C/c2cccc(OC)c2O)cc1C
InChIKey: JZIFMGQPPURAJR-FYJGNVAPSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 356.42, ALogP 3.19, HBA 5, HBD 2, PSA 80.15, QED 0.56
Compound (SMILES): Cc1ncc(CO)c(/C=N/NC(=O)c2cc(Br)ccc2O)c1O
InChIKey: AHNHIJJERWHYPR-NGYBGAFCSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  11296 nM (pChEMBL 4.947000026702881)
Descriptors: MW 380.2, ALogP 1.82, HBA 6, HBD 4, PSA 115.04, QED 0.48
Compound (SMILES): COc1ccccc1/C=C/C=N/n1c(S)nnc1-c1ccncc1
InChIKey: ZETJWUYSOZVRMV-CMHRUIPMSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.41, ALogP 3.18, HBA 7, HBD 1, PSA 65.19, QED 0.57
Compound (SMILES): Cc1ccc(/C(=N\O)c2oc3c(C)c4oc(=O)cc(C)c4cc3c2C)cc1
InChIKey: TTXHLRLFRMLKRI-FCDQGJHFSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 361.4, ALogP 5, HBA 5, HBD 1, PSA 75.94, QED 0.24
Compound (SMILES): NC(=O)c1c(/N=C/c2cccs2)sc2c1CCCC2
InChIKey: VBXIGYKYWIVTLO-LZYBPNLTSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 290.41, ALogP 3.54, HBA 4, HBD 1, PSA 55.45, QED 0.86
Compound (SMILES): COc1cc(/C=N/NC(=O)/C(O)=C/C2=NC(C)(C)Cc3ccccc32)ccc1O
InChIKey: IZPROYOYIKIZTC-FASIFTCYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.44, ALogP 3.12, HBA 6, HBD 3, PSA 103.51, QED 0.31
Compound (SMILES): COc1ccccc1NC(=S)N/N=C\c1cn(C)c2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: CIFDXSAYRDRSGU-IWIPYMOSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 485.64, ALogP 3.68, HBA 6, HBD 2, PSA 87.96, QED 0.31
Compound (SMILES): N#C/C(=N\Nc1c(Cl)cccc1Cl)C(=O)NN
InChIKey: YHCVNWRRYQVTIU-VIZOYTHASA-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 = 19800.3 nM (pChEMBL 4.699999809265137)
Descriptors: MW 272.1, ALogP 1.27, HBA 5, HBD 3, PSA 103.3, QED 0.33
Compound (SMILES): Cc1cccc(C(=O)N/N=C/c2ccoc2)c1
InChIKey: DFINPYZFMGDNEW-RIYZIHGNSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 228.25, ALogP 2.35, HBA 3, HBD 1, PSA 54.6, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=S)Nc1ccccc1C(F)(F)F
InChIKey: OJMMDJVOLZFCLW-JFLMPSFJSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 472.54, ALogP 5.12, HBA 5, HBD 2, PSA 57.48, QED 0.31
Compound (SMILES): O=C(CNc1ccc2ccccc2c1)N/N=C/c1cc2ccccc2nc1Cl
InChIKey: LQJZSQNIRIQIHA-DHRITJCHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.86, ALogP 4.6, HBA 4, HBD 2, PSA 66.38, QED 0.3
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1cccnc1
InChIKey: TWVCSGAIWZQENO-YBFXNURJSA-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 339.36, ALogP 2.35, HBA 6, HBD 1, PSA 100.73, QED 0.51
Compound (SMILES): COc1cccc(C(=O)/C=C(\O)C(=O)Nc2ccc(S(=O)(=O)NC(C)=O)cc2)c1
InChIKey: LZRBSHPJLNXOGA-WQRHYEAKSA-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 418.43, ALogP 1.78, HBA 7, HBD 3, PSA 138.87, QED 0.35
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: VAWYRLWHTOPCAN-FSJBWODESA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 420.38, ALogP 2.98, HBA 8, HBD 1, PSA 133.02, QED 0.2
Compound (SMILES): CC1CCC/C(=N\Nc2ccc(Cl)c(C(=O)O)c2)C1
InChIKey: FWTUMAZCMBLXRM-MHWRWJLKSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.76, ALogP 4.02, HBA 3, HBD 2, PSA 61.69, QED 0.82
Compound (SMILES): O=C(N/N=C/c1cccs1)C1CC(=O)N(c2ccccc2)C1
InChIKey: QWLKMIKMDIXLJB-LICLKQGHSA-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 313.38, ALogP 2.25, HBA 4, HBD 1, PSA 61.77, QED 0.69
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CC/C(C)=N/O[C@@H](C)CN2CCCCc3nc(C)c(C)cc32)cc1
InChIKey: TYXAJBUJEACKIC-SZNVCQNNSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 641.81, ALogP 7.1, HBA 9, HBD 0, PSA 91.71, QED 0.08
Compound (SMILES): C/C(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)=N\NC(N)=S
InChIKey: XIBHORBWBCFLFL-KPSZGOFPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.77, ALogP 2.9, HBA 3, HBD 3, PSA 79.51, QED 0.44
Compound (SMILES): O=C(CN1CCCc2ccccc21)N/N=C/c1c(O)ccc2ccccc12
InChIKey: ODYAWFDSDTWYKZ-OEAKJJBVSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 359.43, ALogP 3.45, HBA 4, HBD 2, PSA 64.93, QED 0.55
Compound (SMILES): Cc1cccc(/N=c2\oc3cc(O)ccc3cc2C(N)=O)c1
InChIKey: JEISUQHPNDMVPO-ZPHPHTNESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.31, ALogP 2.78, HBA 4, HBD 2, PSA 88.82, QED 0.76
Compound (SMILES): Cc1c(O)ccc(/C(Cc2ccc3ccccc3n2)=N\O)c1O
InChIKey: XBDDCKSTOLCWJB-SILNSSARSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 308.34, ALogP 3.38, HBA 5, HBD 3, PSA 85.94, QED 0.39
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)c2cccc(OC)c2)n(C)c1C
InChIKey: LRGNZPRZUQBJIQ-MSUUIHNZSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 334.4, ALogP 2.32, HBA 6, HBD 0, PSA 69.89, QED 0.8
Compound (SMILES): Cc1cc(O)nc(N/N=C/C=C/c2ccccc2)n1
InChIKey: PDBMAISMFGGOFJ-MSNJMMSUSA-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 254.29, ALogP 2.6, HBA 5, HBD 2, PSA 70.4, QED 0.65
Compound (SMILES): Cc1ccc(-c2ccc(/C=N/NC(=O)CN3CCOCC3)o2)cc1[N+](=O)[O-]
InChIKey: KOSIRPOFLSHMNW-YBFXNURJSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 372.38, ALogP 1.95, HBA 7, HBD 1, PSA 110.21, QED 0.47
Compound (SMILES): CN(C)/C=N/c1ncc2c3ccccc3n(CCN(C)C)c2c1C#N
InChIKey: YITHKOBKHNYAFH-LPYMAVHISA-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 334.43, ALogP 2.84, HBA 5, HBD 0, PSA 60.45, QED 0.53
Compound (SMILES): CN(/N=C/c1ccc(O)cc1O)c1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: UNVYPRQZSMDVIN-PCLIKHOPSA-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 396.45, ALogP 4.69, HBA 6, HBD 2, PSA 81.84, QED 0.38
Compound (SMILES): CC1=C/C(=N\OS(=O)(=O)c2ccccc2)C(C(C)C)=CC1=O
InChIKey: CJSTXIHKKPOTLD-BMRADRMJSA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.38, ALogP 2.86, HBA 5, HBD 0, PSA 72.8, QED 0.63
Compound (SMILES): O=C(CCn1cnc(-c2ccccc2)c1-c1ccccc1)N/N=C/c1ccc(O)cc1
InChIKey: LUDGLSGXQLBFOO-WPWMEQJKSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 410.48, ALogP 4.46, HBA 5, HBD 2, PSA 79.51, QED 0.35
Compound (SMILES): O=c1/c(=C/c2ccc(O)cc2)sc2nc3cc(Br)cnc3n12
InChIKey: URRDNPKWANMTSW-XGICHPGQSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.22, ALogP 2.32, HBA 6, HBD 1, PSA 67.49, QED 0.56
Compound (SMILES): O=C1NCCCC1C(=O)N/N=C/c1ccccc1O
InChIKey: GYZOFIVSHGALIY-OVCLIPMQSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 261.28, ALogP 0.37, HBA 4, HBD 3, PSA 90.79, QED 0.42