lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1/C(=C/C(C)=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: SAEMBGFHGROQJZ-UHFFFAOYSA-M
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 41141 nM (pChEMBL 4.389999866485596)
Descriptors: MW 379.57, ALogP 6.09, HBA 3, HBD 0, PSA 7.12, QED 0.51
Compound (SMILES): CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: UKTIJASCFRNWCB-RMIBSVFLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Yamagata/2/2002(H3N2)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 472.54, ALogP -0.01, HBA 8, HBD 6, PSA 193.29, QED 0.09
Compound (SMILES): CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIKey: QNRRHYPPQFELSF-CNYIRLTGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Yamagata/2/2002(H3N2)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 7.09 nM (pChEMBL 8.149999618530273)
Descriptors: MW 346.34, ALogP -2.92, HBA 7, HBD 7, PSA 187.22, QED 0.19
Compound (SMILES): CN1CCCN(c2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIKey: DTBFDAJNODVUMF-VOTSOKGWSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 338.41, ALogP 2.38, HBA 5, HBD 1, PSA 69.56, QED 0.86
Compound (SMILES): CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N\O)cc1)C1CCCCC1
InChIKey: ZXIBCJHYVWYIKI-PZJWPPBQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.57, ALogP 1.1, HBA 7, HBD 4, PSA 146.35, QED 0.13
Compound (SMILES): CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.O=C(O)/C=C/C(=O)O
InChIKey: YNQQEYBLVYAWNX-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: PDSP Secondary Binding target: HTR7 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 407.28 nM (pChEMBL 6.389999866485596)
Descriptors: MW 309.43, ALogP 4.01, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCN1/C(=C/C(C)=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: SAEMBGFHGROQJZ-UHFFFAOYSA-M
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 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.57, ALogP 6.09, HBA 3, HBD 0, PSA 7.12, QED 0.51
Compound (SMILES): CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: UKTIJASCFRNWCB-RMIBSVFLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Saitama/80/2003(H3N2)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 472.54, ALogP -0.01, HBA 8, HBD 6, PSA 193.29, QED 0.09
Compound (SMILES): CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIKey: QNRRHYPPQFELSF-CNYIRLTGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Saitama/80/2003(H3N2)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 346.34, ALogP -2.92, HBA 7, HBD 7, PSA 187.22, QED 0.19
Compound (SMILES): CN1CCCN(c2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIKey: DTBFDAJNODVUMF-VOTSOKGWSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of PTK2
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 338.41, ALogP 2.38, HBA 5, HBD 1, PSA 69.56, QED 0.86
Compound (SMILES): CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N\O)cc1)C1CCCCC1
InChIKey: ZXIBCJHYVWYIKI-PZJWPPBQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.57, ALogP 1.1, HBA 7, HBD 4, PSA 146.35, QED 0.13
Compound (SMILES): CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.O=C(O)/C=C/C(=O)O
InChIKey: YNQQEYBLVYAWNX-WLHGVMLRSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 365.88 nM (pChEMBL 6.440000057220459)
Descriptors: MW 309.43, ALogP 4.01, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCN1/C(=C/C(C)=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: SAEMBGFHGROQJZ-UHFFFAOYSA-M
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 = 1010.37 nM (pChEMBL 6)
Descriptors: MW 379.57, ALogP 6.09, HBA 3, HBD 0, PSA 7.12, QED 0.51
Compound (SMILES): CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: UKTIJASCFRNWCB-RMIBSVFLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Osaka/56/2004(H3N2)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 472.54, ALogP -0.01, HBA 8, HBD 6, PSA 193.29, QED 0.09
Compound (SMILES): CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIKey: QNRRHYPPQFELSF-CNYIRLTGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Osaka/56/2004(H3N2)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 8.72 nM (pChEMBL 8.0600004196167)
Descriptors: MW 346.34, ALogP -2.92, HBA 7, HBD 7, PSA 187.22, QED 0.19
Compound (SMILES): CN1CCCN(c2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIKey: DTBFDAJNODVUMF-VOTSOKGWSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 338.41, ALogP 2.38, HBA 5, HBD 1, PSA 69.56, QED 0.86
Compound (SMILES): CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N\O)cc1)C1CCCCC1
InChIKey: ZXIBCJHYVWYIKI-PZJWPPBQSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.57, ALogP 1.1, HBA 7, HBD 4, PSA 146.35, QED 0.13
Compound (SMILES): CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.O=C(O)/C=C/C(=O)O
InChIKey: YNQQEYBLVYAWNX-WLHGVMLRSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 309.43, ALogP 4.01, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCN1/C(=C/C(C)=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: SAEMBGFHGROQJZ-UHFFFAOYSA-M
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  5700 nM (pChEMBL 5.24399995803833)
Descriptors: MW 379.57, ALogP 6.09, HBA 3, HBD 0, PSA 7.12, QED 0.51
Compound (SMILES): CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: UKTIJASCFRNWCB-RMIBSVFLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Tokushima/1/2005(H3N2)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 472.54, ALogP -0.01, HBA 8, HBD 6, PSA 193.29, QED 0.09
Compound (SMILES): CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIKey: QNRRHYPPQFELSF-CNYIRLTGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Tokushima/1/2005(H3N2)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 7.54 nM (pChEMBL 8.119999885559082)
Descriptors: MW 346.34, ALogP -2.92, HBA 7, HBD 7, PSA 187.22, QED 0.19
Compound (SMILES): CN1CCCN(c2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIKey: DTBFDAJNODVUMF-VOTSOKGWSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Inhibition of MST4
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 338.41, ALogP 2.38, HBA 5, HBD 1, PSA 69.56, QED 0.86
Compound (SMILES): CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N\O)cc1)C1CCCCC1
InChIKey: ZXIBCJHYVWYIKI-PZJWPPBQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.57, ALogP 1.1, HBA 7, HBD 4, PSA 146.35, QED 0.13
Compound (SMILES): CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.O=C(O)/C=C/C(=O)O
InChIKey: YNQQEYBLVYAWNX-WLHGVMLRSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 309.43, ALogP 4.01, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCN1/C(=C/C(C)=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: SAEMBGFHGROQJZ-UHFFFAOYSA-M
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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 379.57, ALogP 6.09, HBA 3, HBD 0, PSA 7.12, QED 0.51
Compound (SMILES): CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: UKTIJASCFRNWCB-RMIBSVFLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Saitama/07/2006(H3N2)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 63.3 nM (pChEMBL 7.199999809265137)
Descriptors: MW 472.54, ALogP -0.01, HBA 8, HBD 6, PSA 193.29, QED 0.09
Compound (SMILES): CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIKey: QNRRHYPPQFELSF-CNYIRLTGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Saitama/07/2006(H3N2)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 346.34, ALogP -2.92, HBA 7, HBD 7, PSA 187.22, QED 0.19
Compound (SMILES): CN1CCCN(c2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIKey: DTBFDAJNODVUMF-VOTSOKGWSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of MAP3K11
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 338.41, ALogP 2.38, HBA 5, HBD 1, PSA 69.56, QED 0.86
Compound (SMILES): CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N\O)cc1)C1CCCCC1
InChIKey: ZXIBCJHYVWYIKI-PZJWPPBQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.57, ALogP 1.1, HBA 7, HBD 4, PSA 146.35, QED 0.13
Compound (SMILES): CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.O=C(O)/C=C/C(=O)O
InChIKey: YNQQEYBLVYAWNX-WLHGVMLRSA-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 309.43, ALogP 4.01, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCN1/C(=C/C(C)=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: SAEMBGFHGROQJZ-UHFFFAOYSA-M
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 379.57, ALogP 6.09, HBA 3, HBD 0, PSA 7.12, QED 0.51
Compound (SMILES): CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: UKTIJASCFRNWCB-RMIBSVFLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/R(duck/Mongolia/54/01-duck/Mongolia/47/01)(H5H1)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 472.54, ALogP -0.01, HBA 8, HBD 6, PSA 193.29, QED 0.09
Compound (SMILES): CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIKey: QNRRHYPPQFELSF-CNYIRLTGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/R(duck/Mongolia/54/01-duck/Mongolia/47/01)(H5H1)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 4.54 nM (pChEMBL 8.34000015258789)
Descriptors: MW 346.34, ALogP -2.92, HBA 7, HBD 7, PSA 187.22, QED 0.19
Compound (SMILES): CN1CCCN(c2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIKey: DTBFDAJNODVUMF-VOTSOKGWSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of STK12
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 338.41, ALogP 2.38, HBA 5, HBD 1, PSA 69.56, QED 0.86
Compound (SMILES): CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N\O)cc1)C1CCCCC1
InChIKey: ZXIBCJHYVWYIKI-PZJWPPBQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.57, ALogP 1.1, HBA 7, HBD 4, PSA 146.35, QED 0.13
Compound (SMILES): CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.O=C(O)/C=C/C(=O)O
InChIKey: YNQQEYBLVYAWNX-WLHGVMLRSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  39841 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.43, ALogP 4.01, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCN1/C(=C/C(C)=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: SAEMBGFHGROQJZ-UHFFFAOYSA-M
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 379.57, ALogP 6.09, HBA 3, HBD 0, PSA 7.12, QED 0.51
Compound (SMILES): CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: UKTIJASCFRNWCB-RMIBSVFLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/duck/Hokkaido/84/2002(H5N3)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 472.54, ALogP -0.01, HBA 8, HBD 6, PSA 193.29, QED 0.09
Compound (SMILES): CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIKey: QNRRHYPPQFELSF-CNYIRLTGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/duck/Hokkaido/84/2002(H5N3)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 346.34, ALogP -2.92, HBA 7, HBD 7, PSA 187.22, QED 0.19
Compound (SMILES): CN1CCCN(c2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIKey: DTBFDAJNODVUMF-VOTSOKGWSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 after 15 mins by scintillation counting-based competition assay in presence of 100 uM [gamma33P]ATP
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 338.41, ALogP 2.38, HBA 5, HBD 1, PSA 69.56, QED 0.86
Compound (SMILES): CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.O=C(O)/C=C/C(=O)O
InChIKey: YNQQEYBLVYAWNX-WLHGVMLRSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  12946 nM (pChEMBL 4.888000011444092)
Descriptors: MW 309.43, ALogP 4.01, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCN1/C(=C/C(C)=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: SAEMBGFHGROQJZ-UHFFFAOYSA-M
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 Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 < 120 nM (pChEMBL 6.921000003814697)
Descriptors: MW 379.57, ALogP 6.09, HBA 3, HBD 0, PSA 7.12, QED 0.51
Compound (SMILES): CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: UKTIJASCFRNWCB-RMIBSVFLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/turkey/Ontario/6,118/1968(H8N4)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 472.54, ALogP -0.01, HBA 8, HBD 6, PSA 193.29, QED 0.09
Compound (SMILES): CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIKey: QNRRHYPPQFELSF-CNYIRLTGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/turkey/Ontario/6,118/1968(H8N4)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 7.08 nM (pChEMBL 8.149999618530273)
Descriptors: MW 346.34, ALogP -2.92, HBA 7, HBD 7, PSA 187.22, QED 0.19
Compound (SMILES): CN1CCCN(c2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIKey: DTBFDAJNODVUMF-VOTSOKGWSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 after 15 mins by scintillation counting-based competition assay in presence of 400 uM [gamma33P]ATP
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 338.41, ALogP 2.38, HBA 5, HBD 1, PSA 69.56, QED 0.86
Compound (SMILES): CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.O=C(O)/C=C/C(=O)O
InChIKey: YNQQEYBLVYAWNX-WLHGVMLRSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  15757 nM (pChEMBL 4.802999973297119)
Descriptors: MW 309.43, ALogP 4.01, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCN1/C(=C/C(C)=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: SAEMBGFHGROQJZ-UHFFFAOYSA-M
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 = 2378 nM (pChEMBL 5.619999885559082)
Descriptors: MW 379.57, ALogP 6.09, HBA 3, HBD 0, PSA 7.12, QED 0.51
Compound (SMILES): CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: UKTIJASCFRNWCB-RMIBSVFLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/duck/Alberta/60/1976(H12N5)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 472.54, ALogP -0.01, HBA 8, HBD 6, PSA 193.29, QED 0.09
Compound (SMILES): CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIKey: QNRRHYPPQFELSF-CNYIRLTGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/duck/Alberta/60/1976(H12N5)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 346.34, ALogP -2.92, HBA 7, HBD 7, PSA 187.22, QED 0.19
Compound (SMILES): CN1CCCN(c2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIKey: DTBFDAJNODVUMF-VOTSOKGWSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of GST-tagged Pim2 after 15 mins by scintillation counting-based competition assay in presence of 5 uM [gamma33P]ATP
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 338.41, ALogP 2.38, HBA 5, HBD 1, PSA 69.56, QED 0.86
Compound (SMILES): CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.O=C(O)/C=C/C(=O)O
InChIKey: YNQQEYBLVYAWNX-WLHGVMLRSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  39816 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.43, ALogP 4.01, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCN1/C(=C/C(C)=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: SAEMBGFHGROQJZ-UHFFFAOYSA-M
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors of Hsp90. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434938]
Measurement: EC50 = 18306 nM (pChEMBL 4.739999771118164)
Descriptors: MW 379.57, ALogP 6.09, HBA 3, HBD 0, PSA 7.12, QED 0.51
Compound (SMILES): CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: UKTIJASCFRNWCB-RMIBSVFLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/duck/England/1/1956(H11N6)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 472.54, ALogP -0.01, HBA 8, HBD 6, PSA 193.29, QED 0.09
Compound (SMILES): CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIKey: QNRRHYPPQFELSF-CNYIRLTGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/duck/England/1/1956(H11N6)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 346.34, ALogP -2.92, HBA 7, HBD 7, PSA 187.22, QED 0.19
Compound (SMILES): CN1CCCN(c2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIKey: DTBFDAJNODVUMF-VOTSOKGWSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 in presence of 100 uM ATP
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 338.41, ALogP 2.38, HBA 5, HBD 1, PSA 69.56, QED 0.86
Compound (SMILES): CCN1/C(=C/C(C)=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: SAEMBGFHGROQJZ-UHFFFAOYSA-M
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 7860 nM (pChEMBL 5.110000133514404)
Descriptors: MW 379.57, ALogP 6.09, HBA 3, HBD 0, PSA 7.12, QED 0.51
Compound (SMILES): CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: UKTIJASCFRNWCB-RMIBSVFLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/seal/Massachusetts/1/1980(H7N7)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 472.54, ALogP -0.01, HBA 8, HBD 6, PSA 193.29, QED 0.09
Compound (SMILES): CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIKey: QNRRHYPPQFELSF-CNYIRLTGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/seal/Massachusetts/1/1980(H7N7)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 346.34, ALogP -2.92, HBA 7, HBD 7, PSA 187.22, QED 0.19
Compound (SMILES): CN1CCCN(c2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIKey: DTBFDAJNODVUMF-VOTSOKGWSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha1
Measurement: IC50 = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 338.41, ALogP 2.38, HBA 5, HBD 1, PSA 69.56, QED 0.86
Compound (SMILES): CCN1/C(=C/C(C)=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: SAEMBGFHGROQJZ-UHFFFAOYSA-M
Target: Beta-arrestin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49407
Assay: PUBCHEM_BIOASSAY: Dose Response Assay for Inhibitors of the beta-Arrestin-Adaptor Protein 2 Interaction for Cherry Pick 1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504490, AID504493, AID504541]
Measurement: IC50  2202 nM (pChEMBL 5.6570000648498535)
Descriptors: MW 379.57, ALogP 6.09, HBA 3, HBD 0, PSA 7.12, QED 0.51
Compound (SMILES): CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: UKTIJASCFRNWCB-RMIBSVFLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/duck/Ukraine/1/1963(H3N8)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 472.54, ALogP -0.01, HBA 8, HBD 6, PSA 193.29, QED 0.09
Compound (SMILES): CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIKey: QNRRHYPPQFELSF-CNYIRLTGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/duck/Ukraine/1/1963(H3N8)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 1.81 nM (pChEMBL 8.739999771118164)
Descriptors: MW 346.34, ALogP -2.92, HBA 7, HBD 7, PSA 187.22, QED 0.19
Compound (SMILES): CN1CCCN(c2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIKey: DTBFDAJNODVUMF-VOTSOKGWSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of CK2alpha2
Measurement: IC50 = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 338.41, ALogP 2.38, HBA 5, HBD 1, PSA 69.56, QED 0.86
Compound (SMILES): CCN1/C(=C/C(C)=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: SAEMBGFHGROQJZ-UHFFFAOYSA-M
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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 379.57, ALogP 6.09, HBA 3, HBD 0, PSA 7.12, QED 0.51
Compound (SMILES): CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: UKTIJASCFRNWCB-RMIBSVFLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/duck/Memphis/546/1974(H11N9)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 472.54, ALogP -0.01, HBA 8, HBD 6, PSA 193.29, QED 0.09
Compound (SMILES): CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIKey: QNRRHYPPQFELSF-CNYIRLTGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/duck/Memphis/546/1974(H11N9)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 6.81 nM (pChEMBL 8.170000076293945)
Descriptors: MW 346.34, ALogP -2.92, HBA 7, HBD 7, PSA 187.22, QED 0.19
Compound (SMILES): CN1CCCN(c2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIKey: DTBFDAJNODVUMF-VOTSOKGWSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 in presence of 1 uM ATP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 338.41, ALogP 2.38, HBA 5, HBD 1, PSA 69.56, QED 0.86
Compound (SMILES): CCN1/C(=C/C(C)=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: SAEMBGFHGROQJZ-UHFFFAOYSA-M
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.57, ALogP 6.09, HBA 3, HBD 0, PSA 7.12, QED 0.51
Compound (SMILES): CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIKey: QNRRHYPPQFELSF-CNYIRLTGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Yokohama/67/2006(clone 1)(H1N1)) wild type neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 3.03 nM (pChEMBL 8.520000457763672)
Descriptors: MW 346.34, ALogP -2.92, HBA 7, HBD 7, PSA 187.22, QED 0.19
Compound (SMILES): CCN1/C(=C/C(C)=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: SAEMBGFHGROQJZ-UHFFFAOYSA-M
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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 379.57, ALogP 6.09, HBA 3, HBD 0, PSA 7.12, QED 0.51
Compound (SMILES): CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIKey: QNRRHYPPQFELSF-CNYIRLTGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Yokohama/67/2006(clone 11)(H1N1)) neuraminidase H274Y mutant after 30 mins by fluorescence analysis
Measurement: IC50 = 5.62 nM (pChEMBL 8.25)
Descriptors: MW 346.34, ALogP -2.92, HBA 7, HBD 7, PSA 187.22, QED 0.19
Compound (SMILES): CCN1/C(=C/C(C)=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: SAEMBGFHGROQJZ-UHFFFAOYSA-M
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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 379.57, ALogP 6.09, HBA 3, HBD 0, PSA 7.12, QED 0.51
Compound (SMILES): CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIKey: QNRRHYPPQFELSF-CNYIRLTGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Kawasaki/IMS22A-954/2003(H3N2)) wild type neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 346.34, ALogP -2.92, HBA 7, HBD 7, PSA 187.22, QED 0.19
Compound (SMILES): CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIKey: QNRRHYPPQFELSF-CNYIRLTGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Kawasaki/IMS22A-954/2003(H3N2)) neuraminidase R292K mutant after 30 mins by fluorescence analysis
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 346.34, ALogP -2.92, HBA 7, HBD 7, PSA 187.22, QED 0.19
Compound (SMILES): CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIKey: QNRRHYPPQFELSF-CNYIRLTGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Yokohama/IMS9A-2029/2003(H3N2)) wild type neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 346.34, ALogP -2.92, HBA 7, HBD 7, PSA 187.22, QED 0.19
Compound (SMILES): CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIKey: QNRRHYPPQFELSF-CNYIRLTGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Yokohama/IMS9A-2029/2003(H3N2)) neuraminidase E119V mutant after 30 mins by fluorescence analysis
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 346.34, ALogP -2.92, HBA 7, HBD 7, PSA 187.22, QED 0.19
Compound (SMILES): CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIKey: QNRRHYPPQFELSF-CNYIRLTGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Kawasaki/MS31A-1030/2002(H3N2)) wild type neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 346.34, ALogP -2.92, HBA 7, HBD 7, PSA 187.22, QED 0.19
Compound (SMILES): CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIKey: QNRRHYPPQFELSF-CNYIRLTGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Kawasaki/MS31A-1030/2002(H3N2)) neuraminidase N294S mutant after 30 mins by fluorescence analysis
Measurement: IC50 = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 346.34, ALogP -2.92, HBA 7, HBD 7, PSA 187.22, QED 0.19
Compound (SMILES): CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIKey: QNRRHYPPQFELSF-CNYIRLTGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T1
Assay: Inhibition of Influenza A virus (A/RI/5+/1957(H2N2)) recombinant neuraminidase using MUNANA as substrate after 30 mins
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 346.34, ALogP -2.92, HBA 7, HBD 7, PSA 187.22, QED 0.19
Compound (SMILES): CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIKey: QNRRHYPPQFELSF-CNYIRLTGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus neuraminidase
Measurement: IC50 = 17.63 nM (pChEMBL 7.75)
Descriptors: MW 346.34, ALogP -2.92, HBA 7, HBD 7, PSA 187.22, QED 0.19
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NC(C)CO)nc2N)cc1I
InChIKey: VNWUBGXXAPOYKJ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 458.3, ALogP 3.38, HBA 7, HBD 3, PSA 102.52, QED 0.55
Compound (SMILES): c1cncc(N2CC3CNC3C2)c1
InChIKey: UYZGGVMCTYTMRJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human recombinant alpha3beta4 nAChR expressed in human IMR32 cells assessed as calcium dynamics by FLIPR assay
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 175.24, ALogP 0.49, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): Clc1ccc(N2CCC3(CCN3)C2)cn1
InChIKey: JGNWYPPUUWHRGM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human recombinant alpha3beta4 nAChR expressed in human IMR32 cells assessed as calcium dynamics by FLIPR assay
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 223.71, ALogP 1.68, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): c1cncc(N2CCC3(CCN3)C2)c1
InChIKey: KBMDSSLZTMXSDI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human recombinant alpha3beta4 nAChR expressed in human IMR32 cells assessed as calcium dynamics by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 189.26, ALogP 1.02, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Clc1ccc(N2CCC3(CCCN3)C2)cn1
InChIKey: IQMOKOUVFKGBSZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human recombinant alpha3beta4 nAChR expressed in human IMR32 cells assessed as calcium dynamics by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.73, ALogP 2.07, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): Clc1ccc(N2CCC3(CCNC3)C2)cn1
InChIKey: RVRWHEINTYMPOQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human recombinant alpha3beta4 nAChR expressed in human IMR32 cells assessed as calcium dynamics by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.73, ALogP 1.92, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): c1cncc(N2CCC3(CCNC3)C2)c1
InChIKey: VDJKJWWRXHDLDM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human recombinant alpha3beta4 nAChR expressed in human IMR32 cells assessed as calcium dynamics by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.29, ALogP 1.27, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): C#Cc1cc(Oc2cnc(N)nc2N)c(C(C)C)cc1OC
InChIKey: VIEFFPUQDBQGEW-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 298.35, ALogP 2.55, HBA 6, HBD 2, PSA 96.28, QED 0.84
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCCO)nc2N)cc1I
InChIKey: QEDZJVBTAIIIKK-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 444.27, ALogP 2.99, HBA 7, HBD 3, PSA 102.52, QED 0.56
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCCCO)nc2N)cc1I
InChIKey: FMAJSGZHUASBCF-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 458.3, ALogP 3.38, HBA 7, HBD 3, PSA 102.52, QED 0.41
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCC(C)O)nc2N)cc1I
InChIKey: LASOJZQWBVFRTA-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 458.3, ALogP 3.38, HBA 7, HBD 3, PSA 102.52, QED 0.55
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCC(O)CO)nc2N)cc1I
InChIKey: VRXIVUXLYYNEHC-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 474.3, ALogP 2.35, HBA 8, HBD 4, PSA 122.75, QED 0.43
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NC(CO)CO)nc2N)cc1I
InChIKey: PAYROHWFGZADBR-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/3 receptor
Measurement: IC50 = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 474.3, ALogP 2.35, HBA 8, HBD 4, PSA 122.75, QED 0.43
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCC(CO)CO)nc2N)cc1I
InChIKey: FMZYBGJNDNHQHB-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 488.33, ALogP 2.6, HBA 8, HBD 4, PSA 122.75, QED 0.4
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NC(C)(C)CO)nc2N)cc1I
InChIKey: OLLXXVGRMYIESK-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 472.33, ALogP 3.77, HBA 7, HBD 3, PSA 102.52, QED 0.53
Compound (SMILES): c1cncc(N2CCC3(CCCN3)C2)c1
InChIKey: NXIPMBQVNTWEEX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Binding affinity to human ganglionic nAChR alpha3beta4 expressed in human SHSY-5Y cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 203.29, ALogP 1.41, HBA 3, HBD 1, PSA 28.16, QED 0.75
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NC(CO)CO)nc2N)cc1I
InChIKey: PAYROHWFGZADBR-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 474.3, ALogP 2.35, HBA 8, HBD 4, PSA 122.75, QED 0.43
Compound (SMILES): c1cncc(N2CCC3(CCCN3)C2)c1
InChIKey: NXIPMBQVNTWEEX-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Binding affinity to human muscle nAChR alpha1beta1gammadelta expressed in human TE-671 cells
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 203.29, ALogP 1.41, HBA 3, HBD 1, PSA 28.16, QED 0.75
Compound (SMILES): c1cncc(N2CCC3(CCCN3)C2)c1
InChIKey: NXIPMBQVNTWEEX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human ganglionic nAChR alpha3beta4 expressed in human SHSY-5Y cells assessed as calcium flux by fluorescence analysis
Measurement: EC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 203.29, ALogP 1.41, HBA 3, HBD 1, PSA 28.16, QED 0.75
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1I
InChIKey: AATPYXMXFBBKFO-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 400.22, ALogP 3.17, HBA 6, HBD 2, PSA 96.28, QED 0.77
Compound (SMILES): c1cncc(N2CCC3(CCCN3)C2)c1
InChIKey: NXIPMBQVNTWEEX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 203.29, ALogP 1.41, HBA 3, HBD 1, PSA 28.16, QED 0.75
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1I
InChIKey: AATPYXMXFBBKFO-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 400.22, ALogP 3.17, HBA 6, HBD 2, PSA 96.28, QED 0.77
Compound (SMILES): c1cncc(N2CCC3(CCCN3)C2)c1
InChIKey: NXIPMBQVNTWEEX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in IMR32 cell membrane by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 203.29, ALogP 1.41, HBA 3, HBD 1, PSA 28.16, QED 0.75
Compound (SMILES): c1cncc(N2CCC3(CCCN3)C2)c1
InChIKey: NXIPMBQVNTWEEX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 203.29, ALogP 1.41, HBA 3, HBD 1, PSA 28.16, QED 0.75
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1I
InChIKey: AATPYXMXFBBKFO-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 400.22, ALogP 3.17, HBA 6, HBD 2, PSA 96.28, QED 0.77