lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1sc(C)c2c1NC(c1ccc(Cl)cc1)NC2=O
InChIKey: GCWBXEZDJQNRGP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.83, ALogP 3.74, HBA 5, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): COc1ccc(N2C(=O)C(F)(F)C2c2ccccc2F)cc1
InChIKey: UQHSCFASEMAZJM-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 307.27, ALogP 3.56, HBA 2, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): Cc1cccc(N2CCN(C(=O)COc3cc(=O)n(C)c4ccccc34)CC2)c1C
InChIKey: FHZZDIALYGZELV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 405.5, ALogP 2.88, HBA 5, HBD 0, PSA 54.78, QED 0.67
Compound (SMILES): Cc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c(C)n1C
InChIKey: CKRNEFQDDWCFQZ-NTUHNPAUSA-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 336.41, ALogP 2.63, HBA 6, HBD 0, PSA 68.61, QED 0.62
Compound (SMILES): Fc1cccc(-c2cc3nc4c(c(N5CCOCC5)n3n2)CCCC4)c1
InChIKey: LIKGABHWCKZCMD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.41, ALogP 3.25, HBA 5, HBD 0, PSA 42.66, QED 0.71
Compound (SMILES): Oc1ccc(N=Nc2ccc3c(c2)OCCO3)c2cccnc12
InChIKey: XDRNYKAWKXMSIB-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of Compounds Not in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434946]
Measurement: EC50 = 3654 nM (pChEMBL 5.440000057220459)
Descriptors: MW 307.31, ALogP 4.13, HBA 6, HBD 1, PSA 76.3, QED 0.72
Compound (SMILES): Cc1ccccc1N1CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: YQZHTUZDSCIWGT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 305.43, ALogP 3.8, HBA 2, HBD 1, PSA 22.27, QED 0.79
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N2CCCc3ccccc32)cc1
InChIKey: VGOGIMHMFSYBGD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 400.54, ALogP 4.09, HBA 3, HBD 0, PSA 57.69, QED 0.7
Compound (SMILES): COC(=O)C1C(=O)/C(=C/N(C)C)C(=O)CC1(C)C
InChIKey: UWIXMVKVNGGLMI-BQYQJAHWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 253.3, ALogP 0.79, HBA 5, HBD 0, PSA 63.68, QED 0.31
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3)n2CC)sc(C(C)=O)c1C
InChIKey: DOMXWCMTWKVJIF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 472.59, ALogP 4.45, HBA 9, HBD 1, PSA 103.18, QED 0.28
Compound (SMILES): CCCCC(=O)NC(Nc1cc(C)ccn1)(C(=O)OCC)C(F)(F)F
InChIKey: JEFSNYCLVVWYEK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.36, ALogP 2.93, HBA 5, HBD 2, PSA 80.32, QED 0.55
Compound (SMILES): COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1OC
InChIKey: ZVORXMXVWHRHHQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.35, ALogP 3.71, HBA 4, HBD 0, PSA 48.67, QED 0.69
Compound (SMILES): CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CCCC(=O)O
InChIKey: QKNHDCQPVUCGMO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.45, ALogP 3.85, HBA 6, HBD 2, PSA 92.7, QED 0.69
Compound (SMILES): CC(=O)N1CCC(=NNc2ccnc3cc(Cl)ccc23)CC1
InChIKey: WZCQYWPKOYWBFY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 316.79, ALogP 3.3, HBA 4, HBD 1, PSA 57.59, QED 0.86
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1ccc(Br)cn1
InChIKey: NWHCGLSKEMBLQZ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7360 nM (pChEMBL 5.130000114440918)
Descriptors: MW 353.24, ALogP 3.83, HBA 4, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\c1ccc(OC)c(Cn3cccn3)c1)C2=O
InChIKey: GULIQIYXKWAGAF-LDADJPATSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.44, ALogP 4.16, HBA 5, HBD 0, PSA 53.35, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CCC(C(N)=O)CC3)nc3ccccn3c2=O)cc1
InChIKey: PDKJNWFPNRRSDO-XMHGGMMESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 477.55, ALogP 2.04, HBA 8, HBD 1, PSA 138.63, QED 0.55
Compound (SMILES): CCOc1ccc(-[n+]2c(-c3ccccc3)cn3c2CCCCC3)cc1.[Br-]
InChIKey: LEONHNJPEBHULW-UHFFFAOYSA-M
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 8692 nM (pChEMBL 5.059999942779541)
Descriptors: MW 333.46, ALogP 4.56, HBA 2, HBD 0, PSA 18.04, QED 0.64
Compound (SMILES): CC1=Nc2ccccc2/C1=C/c1nc(-c2ccc(C)s2)oc1O
InChIKey: AADRLICLFOKYNJ-UKTHLTGXSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 322.39, ALogP 5.06, HBA 5, HBD 1, PSA 58.62, QED 0.72
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCSc1ccccc1
InChIKey: SGXZROHCICJYDY-DHZHZOJOSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.39, ALogP 3.52, HBA 4, HBD 1, PSA 72.24, QED 0.28
Compound (SMILES): Cc1cc(NCCN(C)C)n2nc(-c3cccs3)cc2n1
InChIKey: VUWFMNIAVRCQHW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 301.42, ALogP 2.74, HBA 6, HBD 1, PSA 45.46, QED 0.79
Compound (SMILES): O=C(CCl)N1N=C(c2ccco2)CC1c1ccco1
InChIKey: OPRWTSGLXDLNBZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 278.69, ALogP 2.79, HBA 4, HBD 0, PSA 58.95, QED 0.81
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2cccc(C)c2)cc1
InChIKey: ZHOBTTMDDDVHRW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 346.45, ALogP 3.28, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): COc1ccc(OC)c(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])c1
InChIKey: QJPIMSHLEGOINR-JXMROGBWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.32, ALogP 3.26, HBA 5, HBD 1, PSA 90.7, QED 0.5
Compound (SMILES): COC(=O)c1c(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)sc2c1CCC2
InChIKey: GNXKIMGVTZUFHH-FQEVSTJZSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 508.62, ALogP 2.82, HBA 8, HBD 2, PSA 127.87, QED 0.5
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nnc(C)s2)c(C(=O)OCC)c1C
InChIKey: BPCQOMUEZRYZIL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 429.55, ALogP 3.3, HBA 10, HBD 1, PSA 107.48, QED 0.5
Compound (SMILES): COc1ccc(C2SCCN2S(=O)(=O)c2ccc(F)cc2)cc1OC
InChIKey: ZLJBJOPJFWZHQN-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 383.47, ALogP 3.28, HBA 5, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): COc1ccc(-c2nc(C#N)c(NCC3CCCO3)o2)cc1OC
InChIKey: MZTMDQAFMPJJBY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.36, ALogP 2.82, HBA 7, HBD 1, PSA 89.54, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2c(C)ccc3nsnc23)cc1
InChIKey: VFCPXLMCJBBWBV-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  5956 nM (pChEMBL 5.224999904632568)
Descriptors: MW 342.45, ALogP 3.43, HBA 5, HBD 2, PSA 66.91, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(Nc2c([N+](=O)[O-])cc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1
InChIKey: IKCPBWNVYQCLDJ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 394.37, ALogP 2.61, HBA 8, HBD 2, PSA 161.55, QED 0.56
Compound (SMILES): CC(C)CC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: BLUVXLDLVFLBOU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.48, ALogP 2.72, HBA 3, HBD 0, PSA 57.69, QED 0.84
Compound (SMILES): O=C(NC(=S)NNC(=O)c1cccs1)c1ccc(Br)o1
InChIKey: NLKORLKZQPZEEI-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 374.24, ALogP 2.05, HBA 5, HBD 3, PSA 83.37, QED 0.55
Compound (SMILES): CC1=CC2=NC(=O)/C(=C\c3cccn3CCOc3cccc(C)c3)C(=N)N2O1
InChIKey: SBCOKZCNGMNETN-FNUYTPMSSA-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 376.42, ALogP 3.33, HBA 5, HBD 1, PSA 79.91, QED 0.81
Compound (SMILES): c1ccc(CSc2ccc(-c3cccs3)nn2)nc1
InChIKey: ADSWBDMPJGGTCU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.4, ALogP 3.89, HBA 5, HBD 0, PSA 38.67, QED 0.68
Compound (SMILES): CCOC(=O)CSCCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OC
InChIKey: OXNFLBPOLNQSIT-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 408.43, ALogP 1.12, HBA 8, HBD 2, PSA 120.03, QED 0.27
Compound (SMILES): CC1=C([N+](=O)[O-])C(c2ccccc2)C2=C(O)c3ccccc3C2=N1
InChIKey: OJIZETYPMBEBQK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.33, ALogP 4.06, HBA 4, HBD 1, PSA 75.73, QED 0.67
Compound (SMILES): CC(=O)n1cc([C@H]2C=C(C(=O)Nc3ccccc3)O[C@@H](OCc3ccc(CO)cc3)C2)c2ccccc21
InChIKey: GBDNDLPRUVYQTN-MUAVYFROSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 496.56, ALogP 5.36, HBA 6, HBD 2, PSA 89.79, QED 0.36
Compound (SMILES): Sc1nc(SCc2ccccc2)nc2ccccc12
InChIKey: NYMMQWCIFQJDNY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 284.41, ALogP 4.21, HBA 4, HBD 1, PSA 25.78, QED 0.34
Compound (SMILES): S=C(NCCc1ccccc1)NC1CCCCCC1
InChIKey: ZDJIVOYTTMIHIB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 276.45, ALogP 3.42, HBA 1, HBD 2, PSA 24.06, QED 0.65
Compound (SMILES): COc1ccccc1Nc1nc(-c2sc(NC(=O)c3ccccc3)nc2C)cs1
InChIKey: DLLKDLFPBARGCC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 422.54, ALogP 5.58, HBA 7, HBD 2, PSA 76.14, QED 0.42
Compound (SMILES): Cc1ccc(SCc2n[nH]c3c2C2(C(=O)Nc4ccc([N+](=O)[O-])cc42)C(C#N)=C(N)O3)cc1
InChIKey: BXAXGSWYVQILJK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 460.48, ALogP 3.24, HBA 8, HBD 3, PSA 159.96, QED 0.3
Compound (SMILES): CCCSc1nc(SCC(=O)NCc2ccccc2)c2c3c(sc2n1)COC(C)(C)C3
InChIKey: FMKSHFKZOCPKNO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 473.69, ALogP 5.45, HBA 7, HBD 1, PSA 64.11, QED 0.27
Compound (SMILES): Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4c(C)nn(Cc5ccccc5Cl)c4C)c3n2)cc1
InChIKey: INMWYBZPUUJGLL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 520.97, ALogP 6.41, HBA 6, HBD 1, PSA 77.11, QED 0.28
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1cncc(Br)c1
InChIKey: NWOXVSRZYCDAOL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 335.16, ALogP 2.87, HBA 4, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): O=C(Nc1ccc(Br)c2ccccc12)c1ccc2ccccc2c1O
InChIKey: FXYXGRSAQZGIOS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.25, ALogP 5.71, HBA 2, HBD 2, PSA 49.33, QED 0.46
Compound (SMILES): Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1
InChIKey: FCYOAPTUXGTPFI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.48, ALogP 3.68, HBA 4, HBD 0, PSA 50.27, QED 0.86
Compound (SMILES): COc1ccc(OCCn2cc(C(=N)NO)c3ccccc32)cc1
InChIKey: YNWMGNUQWZNHAD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 325.37, ALogP 3.03, HBA 5, HBD 3, PSA 79.5, QED 0.37
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1cccs1
InChIKey: PBMZKPGBDXRROD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 261.3, ALogP 2.77, HBA 4, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): CC(C)N1C/C(=C/c2cccnc2)C(=O)/C(=C/c2cccnc2)C1
InChIKey: LVNAURVSVLDMMI-MXYCIJPUSA-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 319.41, ALogP 3.24, HBA 4, HBD 0, PSA 46.09, QED 0.81
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.[Na+]
InChIKey: SXQCTESRRZBPHJ-UHFFFAOYSA-M
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 558.68, ALogP 4.01, HBA 7, HBD 1, PSA 130.96, QED 0.19
Compound (SMILES): CCCCN(CCCC)C(=O)CSc1nnc2n(C)c(=O)c3c4c(sc3n12)CCCC4
InChIKey: OGQWYYQRDSYECG-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 461.66, ALogP 4.04, HBA 8, HBD 0, PSA 72.5, QED 0.45
Compound (SMILES): Cn1ccc(NC(=O)CCl)n1
InChIKey: RCSGAPCWQGHIPV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 173.6, ALogP 0.6, HBA 3, HBD 1, PSA 46.92, QED 0.67
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccc([N+](=O)[O-])cc2)n1CCCO
InChIKey: OVVLEMVSRJFGFS-DHZHZOJOSA-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 351.36, ALogP 2.86, HBA 6, HBD 1, PSA 98.26, QED 0.54
Compound (SMILES): Cc1cc(CC(C)C)n(-c2nc3ccccc3c(=O)n2OCc2ccccc2)n1
InChIKey: XEUGSJOOZAROIL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 388.47, ALogP 3.72, HBA 6, HBD 0, PSA 61.94, QED 0.51
Compound (SMILES): Br.CCCCn1c(=N)n(CC(=O)c2ccc(Br)s2)c2ccccc21
InChIKey: LYHIAHWATTYRAK-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 392.32, ALogP 4.43, HBA 5, HBD 1, PSA 50.78, QED 0.62
Compound (SMILES): COc1ccccc1OP(C)(=O)Nc1ccc(C)cc1C
InChIKey: QIQFVNQOBMKIGY-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 305.31, ALogP 4.63, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): O=[N+]([O-])c1ccc2nc(N3CCCC3)sc2c1
InChIKey: FKAKUGJMKRLVJR-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.29, ALogP 2.8, HBA 5, HBD 0, PSA 59.27, QED 0.61
Compound (SMILES): Fc1cccc(Nc2ncnc3c2cnn3-c2ccccc2)c1
InChIKey: ISIMEPKJLAPKAF-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 305.32, ALogP 3.7, HBA 5, HBD 1, PSA 55.63, QED 0.63
Compound (SMILES): Cc1cc2cc(CN=C(S)NC3CCCCC3)ccc2[nH]1
InChIKey: UGIGCVSPROZQRI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.46, ALogP 4.18, HBA 1, HBD 3, PSA 40.18, QED 0.44
Compound (SMILES): COc1ccc(N2CCN(Cc3nc(N)nc(Nc4ccccc4OC)n3)CC2)cc1
InChIKey: NUXNRDBZVAEAIN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.51, ALogP 2.54, HBA 9, HBD 2, PSA 101.66, QED 0.6
Compound (SMILES): CC1=C(C#N)C(c2ccoc2)C(C(=O)OCc2ccccc2)=C(N)S1
InChIKey: JORMHOILXHNTOR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.42, ALogP 3.82, HBA 6, HBD 1, PSA 89.25, QED 0.84
Compound (SMILES): N#Cc1c(NC(=O)c2ccccc2)sc2c1CCCCC2
InChIKey: OJRHELLNDMEWCY-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 296.39, ALogP 4.14, HBA 3, HBD 1, PSA 52.89, QED 0.85
Compound (SMILES): CCOC(=O)c1nn(-c2cccc(C)c2)cc1C(=O)c1ccccc1
InChIKey: XXDGWQUNCARASG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.38, ALogP 3.59, HBA 5, HBD 0, PSA 61.19, QED 0.53
Compound (SMILES): CCSc1nnc(NC(=O)CSc2sc3c(O)cc(O)nc3c2C#N)s1
InChIKey: YMBFCWFPNGWBTN-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  49500 nM (pChEMBL 4.304999828338623)
Descriptors: MW 425.54, ALogP 3.27, HBA 11, HBD 3, PSA 132.02, QED 0.4
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(NCc3ccccc3)s2)c(C)n1C
InChIKey: WXTNTVIOSBMKJL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 372.52, ALogP 4.08, HBA 7, HBD 1, PSA 59.81, QED 0.5
Compound (SMILES): CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccs3)o2)cc1
InChIKey: MIHYNNNZRUFMHZ-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 434.54, ALogP 3.86, HBA 7, HBD 1, PSA 105.4, QED 0.55
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C(C)C)cc2)cc1
InChIKey: HHAZDKNKTAWJPA-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 421.54, ALogP 3.36, HBA 5, HBD 3, PSA 96.53, QED 0.59
Compound (SMILES): CCOc1c(Br)cc(CNc2ccc(N3CCOCC3)cc2)cc1OC
InChIKey: OIUZOQRZODSKOW-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50  13750 nM (pChEMBL 4.861999988555908)
Descriptors: MW 421.34, ALogP 4.31, HBA 5, HBD 1, PSA 42.96, QED 0.72
Compound (SMILES): CC1CCC(C(=O)c2c(O)oc3ccccc3c2=O)CC1
InChIKey: JLWLXKLWHQEPAF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.33, ALogP 3.51, HBA 4, HBD 1, PSA 67.51, QED 0.86
Compound (SMILES): O=C1C(Cl)=C(Nc2ccccc2O)C(=O)N1c1ccccc1
InChIKey: PPYOTVUPXFKOLY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 314.73, ALogP 2.83, HBA 4, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): C=CCN1C=CC(=CC=C(C#N)C#N)C=C1
InChIKey: CJMFUFWDOCCMHN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 209.25, ALogP 2.42, HBA 3, HBD 0, PSA 50.82, QED 0.53
Compound (SMILES): CCc1nc2ccccc2n1Cc1cc(=O)n2cc(C)ccc2n1
InChIKey: RCBIEOZPGBFQBI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.38, ALogP 2.96, HBA 5, HBD 0, PSA 52.19, QED 0.58
Compound (SMILES): Cc1cc2nc3c(=O)n(C4CCCCC4)c(=O)[nH]c3nc2cc1N
InChIKey: CUFSFNRFDWZTOJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 325.37, ALogP 2.03, HBA 6, HBD 2, PSA 106.66, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3ccccc3cc2Cc2ccccc2)cc1
InChIKey: WTJBSQTXVAZBDV-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 414.53, ALogP 5.57, HBA 4, HBD 1, PSA 51.22, QED 0.4
Compound (SMILES): CCOc1ccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)cc1
InChIKey: BPGBEZQNOZOWKN-RMKNXTFCSA-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 300.31, ALogP 2.95, HBA 5, HBD 1, PSA 76.74, QED 0.68
Compound (SMILES): COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)n1N
InChIKey: HZHWTHQVDLDEPF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 429.5, ALogP 2.72, HBA 9, HBD 2, PSA 113.52, QED 0.42
Compound (SMILES): CC(=O)C(Sc1nn(C)c(=S)s1)C(=O)Nc1ccccc1
InChIKey: DXMRZRZCCWGTLC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.47, ALogP 2.9, HBA 7, HBD 1, PSA 63.99, QED 0.52
Compound (SMILES): CSc1nnc(-c2cc3ccccc3cc2O)n1C
InChIKey: DHFMOEGTWJWYCY-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 271.35, ALogP 3.06, HBA 5, HBD 1, PSA 50.94, QED 0.73
Compound (SMILES): COC(=O)c1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIKey: IEAQEGSZTNJBFC-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 322.72, ALogP 3.91, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): COc1ccc(CCNC(=O)Cn2nnc(-c3ccc(N(C)C)cc3)n2)cc1OC
InChIKey: PNCOVYNSDMBSNO-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 410.48, ALogP 1.78, HBA 8, HBD 1, PSA 94.4, QED 0.57
Compound (SMILES): Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)Nc1ccccc1N1CCOCC1
InChIKey: URYNGODRRXNQSM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 469.54, ALogP 4.02, HBA 5, HBD 2, PSA 87.74, QED 0.57
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: IRPCQGBTROJCBE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 348.38, ALogP 2.08, HBA 5, HBD 2, PSA 93.73, QED 0.88
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(N=Nc2cccc(OC)c2)c1C
InChIKey: PIPALFJORLHUMM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 301.35, ALogP 4.23, HBA 5, HBD 1, PSA 76.04, QED 0.66
Compound (SMILES): CCOc1ccc2nc(O)c(CN(CCN3CCCC3)C(S)=Nc3ccccc3OCC)cc2c1
InChIKey: WAGLMMIHAYYBIC-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 494.66, ALogP 5.25, HBA 6, HBD 2, PSA 70.42, QED 0.23
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1S(=O)(=O)N1CCOCC1
InChIKey: OKUPONUODHTQNX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.53, ALogP 3.64, HBA 5, HBD 1, PSA 84.94, QED 0.62
Compound (SMILES): CCCCn1c(SCc2nnc(-c3ccccc3)o2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: HZHZNNBCEMHRNY-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 426.5, ALogP 2.58, HBA 10, HBD 0, PSA 100.74, QED 0.42
Compound (SMILES): CN1C(=O)C(Cc2cccc3ccccc23)C(=O)N(C)C1=O
InChIKey: QMUOMEHSESLNCG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.33, ALogP 2.05, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): OC(CN(c1ccccc1)c1ccccc1)Cn1cnc2ccccc21
InChIKey: UADOBENHDRZEKF-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 343.43, ALogP 4.24, HBA 4, HBD 1, PSA 41.29, QED 0.57
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cnc2ccc(S(=O)(=O)N3CCOCC3)cc2c1O
InChIKey: UPIKKBYZEMQZLM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.51, ALogP 2.23, HBA 6, HBD 1, PSA 100.04, QED 0.65
Compound (SMILES): O=C(c1ccccc1)c1nn(-c2ccc(Cl)cc2)c(=O)cc1C(F)(F)F
InChIKey: XQHUKZSWMUIJAL-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 378.74, ALogP 4.14, HBA 4, HBD 0, PSA 51.96, QED 0.64
Compound (SMILES): O=C1c2cccc3cccc(c23)N1Cc1cccc(F)c1
InChIKey: ZHVNXBLAAYJPGG-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 277.3, ALogP 4.14, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCC(C)(C)C1CCC(=NNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1
InChIKey: LPQVNGAZRIGSPI-CYVLTUHYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  28100 nM (pChEMBL 4.551000118255615)
Descriptors: MW 381.5, ALogP 4.16, HBA 5, HBD 1, PSA 101.67, QED 0.59
Compound (SMILES): Cc1nc(Nc2ccc(Cl)c(Cl)c2)sc1C(=O)Nc1ccccc1
InChIKey: ANSFMXTWZJPNEQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 378.28, ALogP 5.75, HBA 4, HBD 2, PSA 54.02, QED 0.61
Compound (SMILES): COc1ccccc1OCCCOc1cccc(/C=C2\SC(=O)NC2=O)c1
InChIKey: HQQCHWIIIXIXMB-AQTBWJFISA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the Hepatitis C Virus non-structural protein 3 helicase (NS3). (Class of assay: confirmatory) [Related pubchem assays: 1830 (Summary AID.), 1800 (Primary screen (NS3 inhibitors).), 1943 (Confirmation screen (NS3 inhibitors).)]
Measurement: IC50 = 3823 nM (pChEMBL 5.420000076293945)
Descriptors: MW 385.44, ALogP 3.87, HBA 6, HBD 1, PSA 73.86, QED 0.55
Compound (SMILES): COc1ccc(-c2csc(NC(=S)NC(=O)c3cccs3)n2)cc1OC
InChIKey: HFIPUNBOEBEEST-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.53, ALogP 4.02, HBA 7, HBD 2, PSA 72.48, QED 0.62
Compound (SMILES): CSc1ccc(NC(=O)NCCCN2CCN(c3ccccc3F)CC2)cc1
InChIKey: WOHOPYMSIBACDV-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.54, ALogP 3.88, HBA 4, HBD 2, PSA 47.61, QED 0.55
Compound (SMILES): Nc1c(N2CCOCC2)cc(Cl)c2nonc12
InChIKey: JRWLTKVLNIYLIT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 254.68, ALogP 1.29, HBA 6, HBD 1, PSA 77.41, QED 0.77