lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(C(=O)Nc2nnc(-c3cccs3)o2)c1
InChIKey: IGDDCFDXRSZXCN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 301.33, ALogP 3.06, HBA 6, HBD 1, PSA 77.25, QED 0.8
Compound (SMILES): Cc1ccc(-n2ncc3c(N4CCN(c5ccccc5)CC4)ncnc32)c(C)c1
InChIKey: NWPIQOOLXJHLKP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.49, ALogP 3.76, HBA 6, HBD 0, PSA 50.08, QED 0.54
Compound (SMILES): COc1ccc(C(=O)Nc2scc(-c3ccc(Cl)cc3Cl)c2C(N)=O)cc1
InChIKey: BZNANUVIOHHQKB-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 421.31, ALogP 5.08, HBA 4, HBD 2, PSA 81.42, QED 0.6
Compound (SMILES): O=C(Nc1ccc2oc(=O)ccc2c1)c1ccco1
InChIKey: JYORPRDDASQQKL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.23, ALogP 2.64, HBA 4, HBD 1, PSA 72.45, QED 0.71
Compound (SMILES): O=c1c(-c2ccc(F)c(F)c2)nc2cncnc2n1Cc1ccccc1
InChIKey: GYDIWJKQECNUKB-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.33, ALogP 3.18, HBA 5, HBD 0, PSA 60.67, QED 0.57
Compound (SMILES): Cc1c(-c2ccccn2)c(=O)[nH]n1-c1ccc(F)cc1
InChIKey: QZZHZDLTRHSVBX-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 269.28, ALogP 2.68, HBA 3, HBD 1, PSA 50.68, QED 0.78
Compound (SMILES): COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIKey: DEURQQYOCUQBJH-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 484.91, ALogP 3.56, HBA 5, HBD 2, PSA 73.91, QED 0.63
Compound (SMILES): COc1ccc(/C=C/c2nnc(NC(=O)CSc3ccc(C)cc3)s2)cc1
InChIKey: YHEYJPWIVLLGPE-KPKJPENVSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.53, ALogP 4.76, HBA 6, HBD 1, PSA 64.11, QED 0.58
Compound (SMILES): C=CCN(C(=O)CSc1nc2nncc-2c(O)n1-c1ccccc1OC)c1ccccc1
InChIKey: SGWLYODPUAWVJT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 447.52, ALogP 3.79, HBA 8, HBD 1, PSA 93.37, QED 0.25
Compound (SMILES): O=C(NCc1ccc2[nH]c3c(c2c1)CCCC3)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: LKRFPEPOHWCGGW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 451.59, ALogP 4.15, HBA 3, HBD 2, PSA 82.27, QED 0.61
Compound (SMILES): COc1cc(C)ccc1OCCCOc1ccccc1Br
InChIKey: DAEBCZOMBPEOFI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.24, ALogP 4.61, HBA 3, HBD 0, PSA 27.69, QED 0.68
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1cc(COc2ccc3ncccc3c2)on1
InChIKey: LGUUCDMAEYIEFS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.83, ALogP 4.39, HBA 5, HBD 1, PSA 77.25, QED 0.53
Compound (SMILES): Cc1oc(-c2ccccc2Cl)nc1CSCC(=O)N1CCCC1
InChIKey: GWNAZDWZWCHGQC-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: PC3M Cytotoxicity. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 350.87, ALogP 4.16, HBA 4, HBD 0, PSA 46.34, QED 0.81
Compound (SMILES): CCCSC1=C(C#N)C(c2ccc(Cl)cc2Cl)CC(=O)N1
InChIKey: FGNQDVZMAXHGAE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 341.26, ALogP 4.48, HBA 3, HBD 1, PSA 52.89, QED 0.88
Compound (SMILES): O=C(NC(=S)Nc1ccc(O)cc1)c1ccccc1Cl
InChIKey: FZXGBJCWOYZXFZ-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  6970 nM (pChEMBL 5.1570000648498535)
Descriptors: MW 306.77, ALogP 3.17, HBA 3, HBD 3, PSA 61.36, QED 0.59
Compound (SMILES): Cc1ccc2oc3c(c(=O)c2c1)C(c1cccc(O)c1)N(c1ccccn1)C3=O
InChIKey: CAPFYEJVRDJLQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.39, ALogP 3.95, HBA 5, HBD 1, PSA 83.64, QED 0.57
Compound (SMILES): COc1ccc(C(=O)c2ccc(OC)c3cccc(O)c23)cc1OC
InChIKey: OIGUFIZIMWCLAK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.36, ALogP 3.8, HBA 5, HBD 1, PSA 64.99, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)o2)cc1
InChIKey: GHTQHSSDKODALT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 474.97, ALogP 3.88, HBA 6, HBD 0, PSA 80.06, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(-c3ccc(Cl)cc3)nc2c1
InChIKey: KJXNOHLXULKUIZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 273.68, ALogP 3.79, HBA 3, HBD 1, PSA 71.82, QED 0.57
Compound (SMILES): COC(=O)c1cnn(C(=O)c2cc(OC)ccc2Br)c1N
InChIKey: DTKQJXWLIUBVTC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 354.16, ALogP 1.71, HBA 7, HBD 1, PSA 96.44, QED 0.84
Compound (SMILES): Cc1c(Cl)cccc1-c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)o1
InChIKey: WGSNYRFRQPLLKN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.87, ALogP 4.78, HBA 5, HBD 0, PSA 79.83, QED 0.44
Compound (SMILES): COc1ccc(Oc2c[nH]nc2-c2ccc(O)cc2O)cc1
InChIKey: KVIYGPDOJYMQLE-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 298.3, ALogP 3.29, HBA 5, HBD 3, PSA 87.6, QED 0.69
Compound (SMILES): COc1ccc2c(c1)c1ccc3c(c1n2C)C(=O)C=CC3=O
InChIKey: NJELFFLROCNKMT-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 = 3971.6 nM (pChEMBL 5.400000095367432)
Descriptors: MW 291.31, ALogP 3.28, HBA 4, HBD 0, PSA 48.3, QED 0.69
Compound (SMILES): N#Cc1c(N)nc(N2CCCC2)c(C#N)c1-c1ccc(Cl)cc1
InChIKey: XNFWPMDZZXHZFQ-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 323.79, ALogP 3.33, HBA 5, HBD 1, PSA 89.73, QED 0.92
Compound (SMILES): COc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3CCc3ccccc3)CC2)cc1
InChIKey: RSYKGTVBQDQOPN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 488.59, ALogP 2.01, HBA 9, HBD 0, PSA 77.53, QED 0.4
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccccc2-c2ccccc2)c1
InChIKey: GSSQGUTXSGYECD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.39, ALogP 4.68, HBA 2, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): O[C@@](CCN1CCCCC1)(c1ccccc1)[C@@H]1C[C@H]2C=C[C@@H]1C2
InChIKey: YSXKPIUOCJLQIE-ZSXPUABSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.47, ALogP 3.96, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccc(C(=O)OC(C)(C)C)cc3)c12
InChIKey: LHGZZJUBWUMICP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Assay Multiplex Screening to Identify Dual Action Probes in a Cell Model of Huntington: Cytoprotection (Protease release). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 426.53, ALogP 3.99, HBA 10, HBD 0, PSA 95.68, QED 0.36
Compound (SMILES): Nc1[nH]nc(C2CC2)c1N=Nc1ccc(Cl)c(Cl)c1
InChIKey: XRDJBWCKWYAEOK-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 296.16, ALogP 4.59, HBA 4, HBD 2, PSA 79.42, QED 0.81
Compound (SMILES): CC1=CC2=NC(=O)/C(=C\c3cccn3CCOc3cc(C)ccc3C)C(=N)N2O1
InChIKey: LEPBMXMHASVGSJ-FQGQUVFJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.44, ALogP 3.63, HBA 5, HBD 1, PSA 79.91, QED 0.79
Compound (SMILES): CCCCOc1ccc(-c2ncc(C(=O)O)c(C)n2)cc1
InChIKey: YRIFGRYVUOXXLF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 286.33, ALogP 3.33, HBA 4, HBD 1, PSA 72.31, QED 0.82
Compound (SMILES): Clc1ccsc1-c1csc(-c2cccnc2)n1
InChIKey: KIHWNFXLKWHVRY-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 278.79, ALogP 4.59, HBA 4, HBD 0, PSA 25.78, QED 0.69
Compound (SMILES): Nc1nc2ccccc2n1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: AISUMVRDEXUUBA-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PUBCHEM_BIOASSAY: SAR analysis of GM-Tri-DAP induced IL-8 secretion in MCF-7/NOD1 cells. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2245, AID2504]
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 318.31, ALogP 1.76, HBA 7, HBD 1, PSA 121.12, QED 0.58
Compound (SMILES): O=C1CC(N2CCCN(C3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)C(=O)N1c1ccc(F)cc1
InChIKey: UEMSFHCSFQKZKZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 482.49, ALogP 1.94, HBA 6, HBD 0, PSA 81.24, QED 0.62
Compound (SMILES): CN1CSC(=S)N(C)C1
InChIKey: QAYICIQNSGETAS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 162.28, ALogP 0.8, HBA 3, HBD 0, PSA 6.48, QED 0.49
Compound (SMILES): CCOc1ccccc1-c1nc(C(N)=O)c2nc(O)n(-c3ccccc3)c2n1
InChIKey: MMKCJCTXBHWGHK-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 375.39, ALogP 2.69, HBA 7, HBD 2, PSA 116.15, QED 0.55
Compound (SMILES): Cc1csc(NC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)n1
InChIKey: OYHQGXSCGIXDJD-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 345.3, ALogP 3.26, HBA 5, HBD 2, PSA 72.48, QED 0.88
Compound (SMILES): CCCCCn1c(SCc2ccncc2)nc2cc(C(=O)NCc3ccco3)ccc2c1=O
InChIKey: QDAIWGONXDMSNO-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 462.58, ALogP 4.8, HBA 7, HBD 1, PSA 90.02, QED 0.21
Compound (SMILES): Nc1c(C(=O)OCC2CCCO2)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCCO2
InChIKey: OHXALKVNKANGKL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 446.46, ALogP 3.26, HBA 9, HBD 1, PSA 110.72, QED 0.48
Compound (SMILES): CCN(CC)C(=O)c1cc2c(=O)n3ccccc3nc2s1
InChIKey: VJUCWKIVLUGIJF-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 301.37, ALogP 2.39, HBA 5, HBD 0, PSA 54.68, QED 0.75
Compound (SMILES): Cc1ccc(NC(C#N)c2ccccc2OCc2ccccc2)cc1
InChIKey: NXJCNRBMBWLIRW-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 328.42, ALogP 5.25, HBA 3, HBD 1, PSA 45.05, QED 0.67
Compound (SMILES): CNc1nnc(-c2ccncc2)s1
InChIKey: WGYVCDAYEBIDET-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 192.25, ALogP 1.64, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): Cc1cc(C(=O)OCC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2cccc(C)c2n1
InChIKey: TYYJHYBMMCYGJZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 398.8, ALogP 4.45, HBA 6, HBD 0, PSA 99.4, QED 0.27
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C\c3ccco3)SC2=S)cc1
InChIKey: DGCDZKUPWQBPEB-UKTHLTGXSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.39, ALogP 3.99, HBA 4, HBD 0, PSA 33.45, QED 0.62
Compound (SMILES): O=C(NCc1cccnc1)NC1(C(F)(F)F)Oc2ccccc2O1
InChIKey: MMJOWHXYDSJPAB-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 = 24927.1 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.27, ALogP 2.57, HBA 4, HBD 2, PSA 72.48, QED 0.9
Compound (SMILES): Fc1ccc(-c2cc(C(F)(F)F)nc(N3CCCCC3)n2)cc1
InChIKey: HEWFAQZCBIKHBE-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 6137 nM (pChEMBL 5.210000038146973)
Descriptors: MW 325.31, ALogP 4.29, HBA 3, HBD 0, PSA 29.02, QED 0.77
Compound (SMILES): Fc1ccc2c(c1)C(c1ccncc1)=NNC(c1ccc(Cl)cc1)=N2
InChIKey: QILMGAQTVBXALC-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 350.78, ALogP 4.31, HBA 4, HBD 1, PSA 49.64, QED 0.75
Compound (SMILES): CCc1ccc2c(COC(=O)c3[nH]nc4ccccc34)cc(=O)oc2c1
InChIKey: MTRXEAWWUVQIAA-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 348.36, ALogP 3.59, HBA 5, HBD 1, PSA 85.19, QED 0.45
Compound (SMILES): CCCC(=O)Nc1nc2ccc(OC)cc2s1
InChIKey: CZQSNPBCXGWFAZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 250.32, ALogP 3.04, HBA 4, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)c2cc(C3CC3)nc3ccccc23)c(=O)n(Cc2ccccc2)c1=O
InChIKey: OOVUHRIYCSOVDK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 484.51, ALogP 2.64, HBA 9, HBD 1, PSA 126.28, QED 0.32
Compound (SMILES): Cc1ccc(N2CCN(C(=O)c3ccccc3Br)CC2)c(C)c1
InChIKey: NSGCNHFVDLDJNM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.29, ALogP 4.03, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): c1ccc(N2CC3CCc4ccccc4C3=N2)cc1
InChIKey: AZVVFDRHHIKULU-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 248.33, ALogP 3.47, HBA 2, HBD 0, PSA 15.6, QED 0.75
Compound (SMILES): Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
InChIKey: CJXAEXPPLWQRFR-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.84, ALogP 4.33, HBA 3, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3C)[nH]n2)cc1
InChIKey: APDFJFYLDIALBR-ZVHZXABRSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.47, ALogP 3.95, HBA 5, HBD 2, PSA 87.96, QED 0.39
Compound (SMILES): C=CCn1c(-c2ccc(OC)cc2)nc2ccccc21
InChIKey: CPUJXJFFACUBOF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 264.33, ALogP 3.9, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): CCCC(=O)NC(c1ccco1)c1cc(Cl)c2cccnc2c1O
InChIKey: NULFGCQPRNHAOM-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 344.8, ALogP 4.19, HBA 4, HBD 2, PSA 75.36, QED 0.73
Compound (SMILES): CCNc1ncc2ncc(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: HIOCNAKHYXJDED-SECBINFHSA-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 275.31, ALogP 0.8, HBA 7, HBD 1, PSA 81.93, QED 0.89
Compound (SMILES): NC(S)=NN=C1c2cc(OCCN3CCOCC3)ccc2-c2ccc(OCCN3CCOCC3)cc21
InChIKey: VWTYTVOZWMPXBO-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 511.65, ALogP 2.09, HBA 8, HBD 2, PSA 94.14, QED 0.2
Compound (SMILES): CCC1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2nc(S(C)(=O)=O)ncc2Cl)cc1
InChIKey: ISAAEPNCJSJWPZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High content imaging assay of the inhibition of receptor-mediated beta-arrestin GFP translocation to cytosolic compartments Secondary Screen (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2079, AID2397, AID2480, AID463201, AID463202, AID463217, AID463227, AID463228, AID488987]
Measurement: IC50 = 3233 nM (pChEMBL 5.489999771118164)
Descriptors: MW 487, ALogP 2.74, HBA 7, HBD 1, PSA 126.4, QED 0.62
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)CSC(N)=O
InChIKey: SGFZRDOBSWVQBU-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 258.73, ALogP 2.4, HBA 3, HBD 2, PSA 72.19, QED 0.87
Compound (SMILES): Cc1n[nH]c(SCC(=O)c2ccccc2)n1
InChIKey: HPZJBUNBFWPSEH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 233.3, ALogP 2.09, HBA 4, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): COc1ccc(-n2nc3c(N4CCC(C(=O)NCc5ccccc5C)CC4)nnc(C)c3c2C)cc1
InChIKey: WMKRAHFYBKHHRF-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 484.6, ALogP 4.28, HBA 7, HBD 1, PSA 85.17, QED 0.44
Compound (SMILES): Nc1c(C(=O)N2CCCC2)sc2nc(-c3ccccc3)ccc12
InChIKey: XQAZIKOCAFFEIY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.42, ALogP 3.78, HBA 4, HBD 1, PSA 59.22, QED 0.78
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(SCc2ccco2)o1
InChIKey: CWSMJZATCCRPAQ-POHAHGRESA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.42, ALogP 3.65, HBA 6, HBD 1, PSA 55.38, QED 0.53
Compound (SMILES): O=C1NCCCC2c3c(cc(Br)c(O)c3Br)OC12N1CCCCC1
InChIKey: NITFWLKPVKKRHZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 460.17, ALogP 3.49, HBA 4, HBD 2, PSA 61.8, QED 0.67
Compound (SMILES): C=CCOc1ccc2c(c1)c(S(=O)(=O)c1ccc(C)cc1)cn2COC
InChIKey: NOODYJSWXKATKD-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 371.46, ALogP 3.95, HBA 5, HBD 0, PSA 57.53, QED 0.59
Compound (SMILES): CC(=O)C1=NN(c2ccccc2)C(c2cccs2)N1c1ccc(N(C)C)cc1
InChIKey: DIRMVUNPEOPZFD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.51, ALogP 4.74, HBA 6, HBD 0, PSA 39.15, QED 0.63
Compound (SMILES): Cc1ccc(C2N(C)c3ccccc3-c3nc4ccccc4n32)o1
InChIKey: IEQJTPVFFBPVML-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 315.38, ALogP 4.6, HBA 4, HBD 0, PSA 34.2, QED 0.51
Compound (SMILES): Cc1oc2ccc(O)c(CN3CCOCC3)c2c1C(=O)c1ccc(Cl)cc1
InChIKey: MJXJZTIBKCEMHR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.85, ALogP 4.16, HBA 5, HBD 1, PSA 62.91, QED 0.68
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(N)cc1
InChIKey: KCOBQGBIGCVBCR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 293.33, ALogP 3.14, HBA 5, HBD 1, PSA 83.41, QED 0.7
Compound (SMILES): S=C(c1ccccc1)N(c1ccccc1)c1ccccc1
InChIKey: LSRNUEQABARJTA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 289.4, ALogP 5.2, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): COc1ncc2nc(-c3ccccc3)c(=O)n(C3CC3)c2n1
InChIKey: JKFJQKDYLNYODP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.31, ALogP 2.2, HBA 6, HBD 0, PSA 69.9, QED 0.74
Compound (SMILES): CC(C)CN1C(=O)/C(=C/c2c[nH]nc2-c2ccccc2)SC1=S
InChIKey: XVWNZWUBQWZRRP-ZSOIEALJSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.48, ALogP 3.93, HBA 4, HBD 1, PSA 48.99, QED 0.67
Compound (SMILES): CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1.Cl
InChIKey: NJXWZWXCHBNOOG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.46, ALogP 5.56, HBA 1, HBD 1, PSA 12.03, QED 0.6
Compound (SMILES): CCOC(=O)Nc1ccc2nc(N3CCCCCC3)sc2c1
InChIKey: ULJXJASKIKRWKU-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 319.43, ALogP 4.25, HBA 5, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): CCNC1=NN=C(c2cc(C)n(Cc3ccco3)c2C)CS1
InChIKey: DDNQJKAWFFVVKF-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 316.43, ALogP 3.16, HBA 6, HBD 1, PSA 54.82, QED 0.94
Compound (SMILES): O=C1CC(c2ccccc2Cl)CC(=O)C1=CNc1ccccc1
InChIKey: ZVHFYRUOLCPLJN-VBKFSLOCSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 325.8, ALogP 4.35, HBA 3, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): CCCCn1c(NS(=O)(=O)c2ccccc2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21
InChIKey: GCZZEBZXVDWJBN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 534.66, ALogP 5.33, HBA 7, HBD 1, PSA 111.02, QED 0.29
Compound (SMILES): O=C(NC(NC(=S)Nc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: OGHHRXANWYACPJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 536.1, ALogP 6.56, HBA 3, HBD 3, PSA 62.39, QED 0.23
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)c(OC)n1
InChIKey: WYIAUJYGDBNBTM-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 327.17, ALogP 3.66, HBA 4, HBD 1, PSA 60.45, QED 0.93
Compound (SMILES): CCCCCCOc1ccccc1C(N)=O
InChIKey: CKSJXOVLXUMMFF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 221.3, ALogP 2.74, HBA 2, HBD 1, PSA 52.32, QED 0.72
Compound (SMILES): O=C(CSc1ccccc1NS(=O)(=O)c1ccccc1F)Nc1nnc(C(F)(F)F)s1
InChIKey: CFYAWGCJBOSPKX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 492.5, ALogP 4.23, HBA 7, HBD 2, PSA 101.05, QED 0.38
Compound (SMILES): CCn1nnc(NC(=O)CSc2ccc(Cl)cc2)n1
InChIKey: OPERWVXYONTTLD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.77, ALogP 2.08, HBA 6, HBD 1, PSA 72.7, QED 0.86
Compound (SMILES): O=C(c1ccccc1)c1ccc(N2CCOCC2)c(NC(=O)c2ccco2)c1
InChIKey: VDDWVBXEAHFRLO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.41, ALogP 3.6, HBA 5, HBD 1, PSA 71.78, QED 0.69
Compound (SMILES): CCCCCCCNC(=O)COc1ccc2c(c1)C(=O)CC(C)(C)O2
InChIKey: OUUJBRWYDJDOHO-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 347.46, ALogP 3.9, HBA 4, HBD 1, PSA 64.63, QED 0.69
Compound (SMILES): Cc1ccccc1N=C(S)NC(NC(=O)COc1ccccc1)C(Cl)(Cl)Cl
InChIKey: QPHUEWDOXCDLIT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 446.79, ALogP 4.39, HBA 3, HBD 3, PSA 62.72, QED 0.2
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc([N+](=O)[O-])cc1
InChIKey: SZKXFLCVDXGWOQ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent tim23-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 370.43, ALogP 3.32, HBA 5, HBD 2, PSA 87.51, QED 0.49
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)CC2)cc1
InChIKey: ZZXYDUGSSGIMAF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 469.54, ALogP 3.6, HBA 5, HBD 1, PSA 78.95, QED 0.6
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(c3ccccc3F)CC2)c(NC(=O)Nc2ccccc2)c1
InChIKey: FBMJBYSQGCSTTJ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.53, ALogP 4.97, HBA 5, HBD 2, PSA 73.91, QED 0.51
Compound (SMILES): COc1cc(OC)cc(-c2nc3cc(C)ccc3o2)c1
InChIKey: JRSSJVNHBFIMSU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 269.3, ALogP 3.82, HBA 4, HBD 0, PSA 44.49, QED 0.72
Compound (SMILES): O=C(O)CN1C(=O)/C(=C\C(Br)=C\c2ccccc2)SC1=S
InChIKey: NQDGVWCTXRHOPT-NAKBGQTNSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 384.28, ALogP 3.25, HBA 4, HBD 1, PSA 57.61, QED 0.64
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)nc(N2CCCCCC2)n1
InChIKey: JNEWRCACYCRUNG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 296.37, ALogP 2.62, HBA 4, HBD 1, PSA 72.11, QED 0.94
Compound (SMILES): COc1ccc(N2CCN(c3ccc(NC(=O)C4CCCCC4)cc3C#N)CC2)cc1
InChIKey: CXVYOXRNBIRROT-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 418.54, ALogP 4.41, HBA 5, HBD 1, PSA 68.6, QED 0.78
Compound (SMILES): Cc1ccc2nc(O)c(CN(Cc3cccs3)Cc3nnnn3Cc3ccccc3)cc2c1
InChIKey: IRVJESCRLBTULW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 456.58, ALogP 4.55, HBA 8, HBD 1, PSA 79.96, QED 0.37
Compound (SMILES): O=c1c2cc(F)ccc2sn1-c1ccccc1
InChIKey: ZTQXZKHEMCRFEP-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  23716 nM (pChEMBL 4.625)
Descriptors: MW 245.28, ALogP 3.19, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): Cc1ccccc1NC(=O)N1CCCC(c2nc(-c3ccc(C(C)C)cc3)no2)C1
InChIKey: OXYAMOHMZYVUQJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.51, ALogP 5.58, HBA 4, HBD 1, PSA 71.26, QED 0.62
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(NC(=O)c4ccc(Br)o4)cc3)no2)cc1OC
InChIKey: FAOKGBNOHROHDV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 470.28, ALogP 5.03, HBA 7, HBD 1, PSA 99.62, QED 0.42
Compound (SMILES): CN1C(=O)C(=Cc2[nH]c3ccccc3c2CCN=C(S)NC2CC2)C(=O)N(C)C1=O
InChIKey: KAOMWIDMUPJQOK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 425.51, ALogP 2.18, HBA 4, HBD 3, PSA 97.87, QED 0.22
Compound (SMILES): CCSc1ccccc1C(=O)Nc1ccc([N+](=O)[O-])cc1OC
InChIKey: IKQSHPBBDRKGFC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.38, ALogP 3.97, HBA 5, HBD 1, PSA 81.47, QED 0.49